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 3h6f_1_1 DATA FIRST_RESID 9 DATA SEQUENCE PEQAMRERSE LARKGIARAK SVVALAYAGG VLFVAENPSR SLQKISELYD DATA SEQUENCE RVGFAAAGKF NEFDNLRRGG IQFADTRGYA YDRRDVTGRQ LANVYAQTLG DATA SEQUENCE TIFTEQAKPY EVELCVAEVA HYGETKRPEL YRITYDGSIA DEPHFVVMGG DATA SEQUENCE TTEPIANALK ESYAENASLT DALRIAVAAL RAGXXXXXXX XXXXLGVASL DATA SEQUENCE EVAVLDANRP RRAFRRITGS ALQALL 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.308 177.300 0.014 0.000 1.155 9 P CA 0.000 63.103 63.100 0.006 0.000 0.800 9 P CB 0.000 31.704 31.700 0.006 0.000 0.726 10 E N -0.640 119.572 120.200 0.019 0.000 2.485 10 E HA 0.012 4.362 4.350 -0.000 0.000 0.213 10 E C 1.408 178.027 176.600 0.031 0.000 0.923 10 E CA 0.217 56.636 56.400 0.031 0.000 1.054 10 E CB 0.670 30.387 29.700 0.028 0.000 1.077 10 E HN 0.297 nan 8.360 nan 0.000 0.509 11 Q N 0.714 120.526 119.800 0.019 0.000 2.123 11 Q HA 0.041 4.381 4.340 -0.000 0.000 0.199 11 Q C 1.825 177.831 176.000 0.009 0.000 0.966 11 Q CA 1.760 57.572 55.803 0.015 0.000 0.845 11 Q CB -0.131 28.612 28.738 0.008 0.000 0.907 11 Q HN 0.286 nan 8.270 nan 0.000 0.439 12 A N 0.032 122.851 122.820 -0.002 0.000 1.898 12 A HA -0.148 4.171 4.320 -0.000 0.000 0.216 12 A C 2.045 179.610 177.584 -0.032 0.000 1.181 12 A CA 1.525 53.546 52.037 -0.027 0.000 0.620 12 A CB -0.504 18.472 19.000 -0.039 0.000 0.819 12 A HN 0.418 nan 8.150 nan 0.000 0.442 13 M N -1.087 118.521 119.600 0.013 0.000 2.159 13 M HA -0.087 4.393 4.480 -0.000 0.000 0.263 13 M C 2.274 178.661 176.300 0.145 0.000 1.063 13 M CA 1.379 56.731 55.300 0.087 0.000 1.110 13 M CB -0.796 31.881 32.600 0.128 0.000 1.374 13 M HN 0.458 nan 8.290 nan 0.000 0.411 14 R N -0.170 120.385 120.500 0.092 0.000 2.075 14 R HA -0.073 4.267 4.340 -0.000 0.000 0.226 14 R C 1.898 178.240 176.300 0.070 0.000 1.114 14 R CA 0.959 57.115 56.100 0.094 0.000 0.972 14 R CB 0.105 30.442 30.300 0.063 0.000 0.869 14 R HN 0.437 nan 8.270 nan 0.000 0.437 15 E N -0.250 119.969 120.200 0.032 0.000 2.150 15 E HA -0.154 4.195 4.350 -0.000 0.000 0.193 15 E C 2.064 178.661 176.600 -0.006 0.000 0.985 15 E CA 0.796 57.201 56.400 0.008 0.000 0.814 15 E CB 0.129 29.825 29.700 -0.008 0.000 0.752 15 E HN 0.241 nan 8.360 nan 0.000 0.466 16 R N 0.167 120.652 120.500 -0.024 0.000 2.073 16 R HA -0.027 4.313 4.340 -0.000 0.000 0.229 16 R C 2.570 178.915 176.300 0.075 0.000 1.120 16 R CA 1.041 57.096 56.100 -0.074 0.000 0.967 16 R CB -0.234 29.856 30.300 -0.350 0.000 0.862 16 R HN -0.029 nan 8.270 nan 0.000 0.436 17 S N 0.427 116.265 115.700 0.231 0.000 2.399 17 S HA -0.154 4.316 4.470 -0.000 0.000 0.231 17 S C 1.722 176.314 174.600 -0.012 0.000 1.022 17 S CA 1.336 59.711 58.200 0.290 0.000 0.983 17 S CB 0.016 63.463 63.200 0.412 0.000 0.803 17 S HN 0.185 nan 8.310 nan 0.000 0.480 18 E N 1.006 121.212 120.200 0.011 0.000 2.076 18 E HA 0.081 4.431 4.350 -0.000 0.000 0.190 18 E C 1.924 178.485 176.600 -0.065 0.000 0.979 18 E CA 0.619 57.004 56.400 -0.024 0.000 0.807 18 E CB -0.400 29.302 29.700 0.004 0.000 0.761 18 E HN 0.501 nan 8.360 nan 0.000 0.454 19 L N -0.365 120.824 121.223 -0.056 0.000 2.046 19 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 19 L C 2.102 178.917 176.870 -0.091 0.000 1.077 19 L CA 1.569 56.376 54.840 -0.055 0.000 0.747 19 L CB -0.252 41.785 42.059 -0.037 0.000 0.896 19 L HN 0.230 nan 8.230 nan 0.000 0.432 20 A N -0.538 122.177 122.820 -0.174 0.000 1.897 20 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 20 A C 2.402 179.775 177.584 -0.352 0.000 1.181 20 A CA 1.310 53.177 52.037 -0.283 0.000 0.620 20 A CB -0.546 18.167 19.000 -0.478 0.000 0.821 20 A HN 0.407 nan 8.150 nan 0.000 0.443 21 R N -0.007 120.235 120.500 -0.429 0.000 2.120 21 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 21 R C 1.912 178.161 176.300 -0.085 0.000 1.123 21 R CA 1.648 57.612 56.100 -0.226 0.000 0.975 21 R CB -0.178 30.046 30.300 -0.126 0.000 0.866 21 R HN 0.490 nan 8.270 nan 0.000 0.446 22 K N -1.088 119.266 120.400 -0.075 0.000 2.155 22 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 22 K C 1.941 178.529 176.600 -0.020 0.000 1.052 22 K CA 1.126 57.393 56.287 -0.033 0.000 0.948 22 K CB -0.058 32.426 32.500 -0.026 0.000 0.728 22 K HN 0.297 nan 8.250 nan 0.000 0.448 23 G N 1.168 109.950 108.800 -0.030 0.000 2.421 23 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 23 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 23 G C 1.455 176.366 174.900 0.018 0.000 1.143 23 G CA 0.373 45.471 45.100 -0.005 0.000 0.784 23 G HN 0.115 nan 8.290 nan 0.000 0.541 24 I N 1.156 121.733 120.570 0.012 0.000 2.406 24 I HA -0.018 4.152 4.170 -0.000 0.000 0.249 24 I C 3.147 179.286 176.117 0.036 0.000 1.122 24 I CA 0.783 62.107 61.300 0.040 0.000 1.431 24 I CB -0.061 37.971 38.000 0.054 0.000 1.087 24 I HN 0.198 nan 8.210 nan 0.000 0.424 25 A N 0.707 123.540 122.820 0.022 0.000 2.015 25 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 25 A C 2.315 179.912 177.584 0.022 0.000 1.163 25 A CA 1.282 53.333 52.037 0.022 0.000 0.646 25 A CB -0.450 18.559 19.000 0.015 0.000 0.806 25 A HN 0.304 nan 8.150 nan 0.000 0.448 26 R N -0.826 119.687 120.500 0.022 0.000 2.276 26 R HA 0.290 4.630 4.340 -0.000 0.000 0.196 26 R C 0.813 177.133 176.300 0.034 0.000 0.961 26 R CA 0.433 56.547 56.100 0.023 0.000 1.024 26 R CB -0.032 30.279 30.300 0.018 0.000 0.940 26 R HN 0.483 nan 8.270 nan 0.000 0.480 27 A N 0.923 123.770 122.820 0.046 0.000 2.264 27 A HA 0.354 4.674 4.320 -0.000 0.000 0.304 27 A C -0.419 177.197 177.584 0.054 0.000 1.100 27 A CA -0.537 51.539 52.037 0.064 0.000 0.839 27 A CB 0.582 19.641 19.000 0.097 0.000 1.121 27 A HN 0.087 nan 8.150 nan 0.000 0.496 28 K N 0.446 120.883 120.400 0.062 0.000 2.276 28 K HA 0.331 4.651 4.320 -0.000 0.000 0.259 28 K C -0.040 176.582 176.600 0.037 0.000 1.001 28 K CA 0.091 56.406 56.287 0.047 0.000 0.927 28 K CB 0.468 32.998 32.500 0.051 0.000 0.969 28 K HN 0.624 nan 8.250 nan 0.000 0.490 29 S N 0.616 116.332 115.700 0.026 0.000 2.616 29 S HA 0.411 4.881 4.470 -0.000 0.000 0.277 29 S C -0.630 173.979 174.600 0.014 0.000 1.234 29 S CA -0.955 57.256 58.200 0.017 0.000 1.028 29 S CB 1.242 64.451 63.200 0.016 0.000 0.988 29 S HN 0.275 nan 8.310 nan 0.000 0.522 30 V N 2.354 122.272 119.914 0.007 0.000 2.760 30 V HA 0.637 4.757 4.120 -0.000 0.000 0.309 30 V C -0.506 175.613 176.094 0.041 0.000 1.077 30 V CA -0.881 61.430 62.300 0.019 0.000 0.910 30 V CB 1.667 33.475 31.823 -0.024 0.000 1.008 30 V HN 0.767 nan 8.190 nan 0.000 0.424 31 V N 0.867 120.822 119.914 0.068 0.000 2.680 31 V HA 1.047 5.167 4.120 -0.000 0.000 0.309 31 V C -0.110 176.040 176.094 0.092 0.000 1.052 31 V CA -0.843 61.496 62.300 0.066 0.000 0.908 31 V CB 1.685 33.521 31.823 0.021 0.000 1.001 31 V HN 1.265 nan 8.190 nan 0.000 0.431 32 A N 5.417 128.269 122.820 0.053 0.000 2.343 32 A HA 0.923 5.243 4.320 -0.000 0.000 0.308 32 A C -0.968 176.575 177.584 -0.069 0.000 1.092 32 A CA -0.589 51.391 52.037 -0.095 0.000 0.751 32 A CB 1.270 20.200 19.000 -0.117 0.000 1.203 32 A HN 1.878 nan 8.150 nan 0.000 0.452 33 L N 0.449 121.621 121.223 -0.085 0.000 2.408 33 L HA 0.928 5.268 4.340 -0.000 0.000 0.268 33 L C 0.107 177.047 176.870 0.116 0.000 0.986 33 L CA -1.344 53.522 54.840 0.043 0.000 0.820 33 L CB 0.711 42.837 42.059 0.111 0.000 1.303 33 L HN 0.835 nan 8.230 nan 0.000 0.411 34 A N 2.695 125.612 122.820 0.163 0.000 2.477 34 A HA 0.537 4.857 4.320 -0.000 0.000 0.246 34 A C -0.618 177.188 177.584 0.369 0.000 1.078 34 A CA 0.436 52.600 52.037 0.211 0.000 0.770 34 A CB -0.344 18.778 19.000 0.204 0.000 1.011 34 A HN 1.252 nan 8.150 nan 0.000 0.494 35 Y N -1.179 119.182 120.300 0.102 0.000 2.689 35 Y HA 0.607 5.157 4.550 0.000 0.000 0.333 35 Y C 0.805 176.727 175.900 0.037 0.000 1.190 35 Y CA -0.359 57.782 58.100 0.068 0.000 1.063 35 Y CB 0.852 39.336 38.460 0.039 0.000 1.294 35 Y HN 0.702 nan 8.280 nan 0.000 0.466 36 A N 1.305 124.072 122.820 -0.088 0.000 1.908 36 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 36 A C 1.980 179.287 177.584 -0.461 0.000 1.181 36 A CA 2.225 54.151 52.037 -0.185 0.000 0.627 36 A CB -1.687 17.298 19.000 -0.024 0.000 0.818 36 A HN 1.280 nan 8.150 nan 0.000 0.445 37 G N -1.797 106.402 108.800 -1.001 0.000 2.408 37 G HA2 0.317 4.277 3.960 -0.000 0.000 0.217 37 G HA3 0.317 4.277 3.960 -0.000 0.000 0.217 37 G C 0.911 175.309 174.900 -0.836 0.000 1.150 37 G CA 1.262 45.826 45.100 -0.893 0.000 0.776 37 G HN 1.429 nan 8.290 nan 0.000 0.542 38 G N -1.789 106.252 108.800 -1.265 0.000 2.579 38 G HA2 0.309 4.269 3.960 -0.000 0.000 0.080 38 G HA3 0.309 4.269 3.960 -0.000 0.000 0.080 38 G C -1.555 173.240 174.900 -0.175 0.000 1.040 38 G CA 0.118 44.964 45.100 -0.423 0.000 1.118 38 G HN 0.537 nan 8.290 nan 0.000 0.485 39 V N 0.965 120.923 119.914 0.073 0.000 2.628 39 V HA 0.750 4.870 4.120 -0.000 0.000 0.306 39 V C -0.699 175.443 176.094 0.079 0.000 1.045 39 V CA -0.599 61.742 62.300 0.068 0.000 0.905 39 V CB 1.559 33.313 31.823 -0.115 0.000 0.997 39 V HN 0.775 nan 8.190 nan 0.000 0.436 40 L N 4.544 125.747 121.223 -0.034 0.000 2.329 40 L HA 0.696 5.036 4.340 -0.000 0.000 0.279 40 L C -1.309 175.402 176.870 -0.265 0.000 1.014 40 L CA 0.098 54.867 54.840 -0.119 0.000 0.814 40 L CB 1.363 43.329 42.059 -0.154 0.000 1.257 40 L HN 0.454 nan 8.230 nan 0.000 0.424 41 F N 4.639 124.613 119.950 0.040 0.000 2.449 41 F HA 0.655 5.182 4.527 -0.000 0.000 0.342 41 F C -0.377 175.432 175.800 0.014 0.000 1.127 41 F CA -0.652 57.375 58.000 0.044 0.000 0.975 41 F CB 2.011 41.064 39.000 0.088 0.000 1.146 41 F HN 0.100 nan 8.300 nan 0.000 0.444 42 V N 3.150 123.182 119.914 0.196 0.000 2.577 42 V HA 0.870 4.990 4.120 -0.000 0.000 0.303 42 V C -0.567 175.584 176.094 0.095 0.000 1.042 42 V CA -0.827 61.536 62.300 0.105 0.000 0.872 42 V CB 1.497 33.345 31.823 0.041 0.000 0.998 42 V HN 0.872 nan 8.190 nan 0.000 0.423 43 A N 3.114 125.980 122.820 0.077 0.000 2.435 43 A HA 0.765 5.085 4.320 -0.000 0.000 0.304 43 A C -0.540 177.071 177.584 0.046 0.000 1.064 43 A CA -0.646 51.424 52.037 0.056 0.000 0.727 43 A CB 1.549 20.579 19.000 0.052 0.000 1.284 43 A HN 0.816 nan 8.150 nan 0.000 0.415 44 E N 1.282 121.505 120.200 0.038 0.000 1.996 44 E HA 0.270 4.620 4.350 -0.000 0.000 0.280 44 E C -0.986 175.640 176.600 0.044 0.000 1.092 44 E CA -0.116 56.304 56.400 0.034 0.000 0.862 44 E CB 0.172 29.888 29.700 0.027 0.000 1.066 44 E HN 0.505 nan 8.360 nan 0.000 0.396 45 N N 5.485 124.211 118.700 0.043 0.000 2.558 45 N HA 0.209 4.948 4.740 -0.000 0.000 0.285 45 N C -2.219 173.309 175.510 0.030 0.000 1.112 45 N CA -1.613 51.465 53.050 0.048 0.000 0.857 45 N CB 1.629 40.158 38.487 0.070 0.000 1.376 45 N HN 0.198 nan 8.380 nan 0.000 0.526 46 P HA -0.026 nan 4.420 nan 0.000 0.225 46 P C 0.268 177.568 177.300 -0.001 0.000 1.156 46 P CA 0.354 63.459 63.100 0.007 0.000 0.787 46 P CB 0.336 32.038 31.700 0.003 0.000 0.802 47 S N 0.035 115.730 115.700 -0.009 0.000 2.564 47 S HA 0.126 4.596 4.470 -0.000 0.000 0.278 47 S C 1.182 175.776 174.600 -0.010 0.000 1.333 47 S CA -0.440 57.743 58.200 -0.028 0.000 1.048 47 S CB 0.511 63.670 63.200 -0.069 0.000 0.900 47 S HN -0.028 nan 8.310 nan 0.000 0.505 48 R N 2.227 122.718 120.500 -0.014 0.000 2.290 48 R HA 0.216 4.556 4.340 -0.000 0.000 0.197 48 R C 1.341 177.643 176.300 0.004 0.000 0.913 48 R CA 0.544 56.645 56.100 0.002 0.000 1.040 48 R CB 0.038 30.339 30.300 0.002 0.000 0.992 48 R HN 0.628 nan 8.270 nan 0.000 0.500 49 S N -0.122 115.564 115.700 -0.023 0.000 2.566 49 S HA 0.234 4.704 4.470 -0.000 0.000 0.234 49 S C 0.307 174.884 174.600 -0.039 0.000 1.075 49 S CA -0.183 58.001 58.200 -0.026 0.000 0.926 49 S CB 0.424 63.594 63.200 -0.051 0.000 0.811 49 S HN 0.110 nan 8.310 nan 0.000 0.518 50 L N 4.035 125.175 121.223 -0.138 0.000 2.363 50 L HA 0.251 4.591 4.340 -0.000 0.000 0.286 50 L C -0.148 176.760 176.870 0.063 0.000 1.106 50 L CA -0.299 54.380 54.840 -0.270 0.000 0.859 50 L CB 0.107 41.713 42.059 -0.755 0.000 1.223 50 L HN 0.197 nan 8.230 nan 0.000 0.446 51 Q N 3.584 123.560 119.800 0.293 0.000 2.288 51 Q HA 0.179 4.519 4.340 -0.000 0.000 0.254 51 Q C 0.150 176.461 176.000 0.519 0.000 0.932 51 Q CA -0.099 55.907 55.803 0.339 0.000 0.902 51 Q CB 1.860 30.759 28.738 0.268 0.000 1.203 51 Q HN 0.545 nan 8.270 nan 0.000 0.415 52 K N 1.165 121.772 120.400 0.346 0.000 2.367 52 K HA 0.300 4.620 4.320 -0.000 0.000 0.195 52 K C 0.364 176.987 176.600 0.038 0.000 1.060 52 K CA 0.333 56.753 56.287 0.222 0.000 1.022 52 K CB 0.772 33.324 32.500 0.085 0.000 0.894 52 K HN 0.459 nan 8.250 nan 0.000 0.540 53 I N 0.270 120.897 120.570 0.096 0.000 2.530 53 I HA 0.230 4.399 4.170 -0.000 0.000 0.297 53 I C -0.416 175.783 176.117 0.136 0.000 1.011 53 I CA -0.681 60.624 61.300 0.008 0.000 1.107 53 I CB 2.130 40.133 38.000 0.006 0.000 1.285 53 I HN -0.155 nan 8.210 nan 0.000 0.436 54 S N 3.425 119.129 115.700 0.006 0.000 2.588 54 S HA 0.284 4.754 4.470 -0.000 0.000 0.269 54 S C -1.416 172.703 174.600 -0.802 0.000 1.157 54 S CA -0.730 57.275 58.200 -0.325 0.000 0.824 54 S CB 1.713 64.835 63.200 -0.130 0.000 1.126 54 S HN 0.676 nan 8.310 nan 0.000 0.464 55 E N 1.813 121.296 120.200 -1.194 0.000 2.313 55 E HA 0.376 4.726 4.350 -0.000 0.000 0.276 55 E C 0.143 176.575 176.600 -0.281 0.000 1.031 55 E CA -0.279 55.618 56.400 -0.839 0.000 0.857 55 E CB 0.665 29.969 29.700 -0.660 0.000 1.040 55 E HN 0.630 nan 8.360 nan 0.000 0.408 56 L N 3.694 124.882 121.223 -0.059 0.000 2.435 56 L HA 0.249 4.589 4.340 -0.000 0.000 0.195 56 L C 0.072 177.061 176.870 0.198 0.000 1.072 56 L CA 0.096 54.977 54.840 0.069 0.000 0.833 56 L CB 0.380 42.540 42.059 0.168 0.000 1.081 56 L HN 0.598 nan 8.230 nan 0.000 0.485 57 Y N -0.986 119.334 120.300 0.033 0.000 2.900 57 Y HA 0.128 4.677 4.550 -0.001 0.000 0.318 57 Y C 0.449 176.389 175.900 0.068 0.000 1.457 57 Y CA -1.038 57.092 58.100 0.050 0.000 1.082 57 Y CB 0.610 39.111 38.460 0.068 0.000 1.419 57 Y HN -0.085 nan 8.280 nan 0.000 0.459 58 D N 0.352 120.686 120.400 -0.110 0.000 2.230 58 D HA -0.199 4.441 4.640 -0.000 0.000 0.189 58 D C 1.086 177.432 176.300 0.077 0.000 1.006 58 D CA 1.980 55.962 54.000 -0.030 0.000 0.853 58 D CB 0.099 40.903 40.800 0.007 0.000 0.959 58 D HN 0.329 nan 8.370 nan 0.000 0.449 59 R N -0.281 120.280 120.500 0.102 0.000 2.509 59 R HA 0.266 4.606 4.340 -0.000 0.000 0.300 59 R C -0.348 176.045 176.300 0.154 0.000 0.985 59 R CA -0.123 56.016 56.100 0.065 0.000 1.092 59 R CB 0.546 30.770 30.300 -0.127 0.000 1.237 59 R HN 0.065 nan 8.270 nan 0.000 0.546 60 V N 0.272 120.317 119.914 0.218 0.000 2.459 60 V HA 0.725 4.845 4.120 -0.000 0.000 0.295 60 V C 0.555 176.820 176.094 0.284 0.000 1.029 60 V CA -0.950 61.504 62.300 0.257 0.000 0.874 60 V CB 1.831 33.805 31.823 0.252 0.000 0.985 60 V HN 0.267 nan 8.190 nan 0.000 0.438 61 G N 2.332 111.352 108.800 0.367 0.000 2.511 61 G HA2 0.745 4.705 3.960 -0.000 0.000 0.318 61 G HA3 0.745 4.705 3.960 -0.000 0.000 0.318 61 G C -1.787 173.325 174.900 0.353 0.000 1.210 61 G CA -0.528 44.810 45.100 0.397 0.000 0.969 61 G HN 0.513 nan 8.290 nan 0.000 0.484 62 F N 0.486 120.383 119.950 -0.087 0.000 2.563 62 F HA 0.772 5.299 4.527 -0.000 0.000 0.316 62 F C -0.261 175.262 175.800 -0.462 0.000 1.076 62 F CA -0.712 57.194 58.000 -0.157 0.000 0.921 62 F CB 2.342 41.278 39.000 -0.106 0.000 1.209 62 F HN 0.778 nan 8.300 nan 0.000 0.462 63 A N 3.597 125.849 122.820 -0.946 0.000 2.517 63 A HA 0.937 5.257 4.320 -0.000 0.000 0.297 63 A C -1.856 175.122 177.584 -1.010 0.000 1.050 63 A CA -0.076 51.474 52.037 -0.812 0.000 0.694 63 A CB 1.193 19.914 19.000 -0.465 0.000 1.277 63 A HN 1.640 nan 8.150 nan 0.000 0.400 64 A N 0.421 122.700 122.820 -0.901 0.000 2.587 64 A HA 1.020 5.340 4.320 -0.000 0.000 0.293 64 A C -0.508 176.564 177.584 -0.852 0.000 1.087 64 A CA -0.040 51.420 52.037 -0.962 0.000 0.692 64 A CB 1.436 19.693 19.000 -1.239 0.000 1.291 64 A HN 2.602 nan 8.150 nan 0.000 0.407 65 A N -0.124 122.366 122.820 -0.550 0.000 2.449 65 A HA 1.007 5.327 4.320 -0.000 0.000 0.302 65 A C 0.275 177.858 177.584 -0.002 0.000 1.048 65 A CA 0.281 52.179 52.037 -0.232 0.000 0.708 65 A CB 1.213 20.151 19.000 -0.103 0.000 1.274 65 A HN 2.867 nan 8.150 nan 0.000 0.410 66 G N 0.669 109.604 108.800 0.225 0.000 2.236 66 G HA2 0.155 4.114 3.960 -0.000 0.000 0.231 66 G HA3 0.155 4.114 3.960 -0.000 0.000 0.231 66 G C -0.628 174.490 174.900 0.363 0.000 1.334 66 G CA -0.352 44.913 45.100 0.276 0.000 1.137 66 G HN 0.847 nan 8.290 nan 0.000 0.482 67 K N 0.400 120.915 120.400 0.193 0.000 2.349 67 K HA 0.441 4.760 4.320 -0.000 0.000 0.288 67 K C 1.195 177.639 176.600 -0.260 0.000 1.058 67 K CA -0.312 55.984 56.287 0.015 0.000 0.953 67 K CB 0.288 32.751 32.500 -0.062 0.000 0.997 67 K HN 0.409 nan 8.250 nan 0.000 0.477 68 F N 5.073 124.708 119.950 -0.525 0.000 2.043 68 F HA -0.342 4.185 4.527 -0.000 0.000 0.297 68 F C 1.767 177.076 175.800 -0.818 0.000 1.121 68 F CA 2.664 60.036 58.000 -1.046 0.000 1.199 68 F CB -0.419 38.269 39.000 -0.520 0.000 0.968 68 F HN 0.861 nan 8.300 nan 0.000 0.478 69 N N -0.527 117.928 118.700 -0.408 0.000 2.137 69 N HA -0.253 4.487 4.740 -0.000 0.000 0.190 69 N C 1.512 176.741 175.510 -0.467 0.000 1.017 69 N CA 1.955 54.786 53.050 -0.365 0.000 0.859 69 N CB -0.675 37.723 38.487 -0.148 0.000 1.002 69 N HN 0.545 nan 8.380 nan 0.000 0.428 70 E N -0.259 119.624 120.200 -0.527 0.000 2.076 70 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 70 E C 1.619 178.062 176.600 -0.262 0.000 0.979 70 E CA 1.251 57.275 56.400 -0.627 0.000 0.807 70 E CB -0.217 28.934 29.700 -0.916 0.000 0.761 70 E HN 0.712 nan 8.360 nan 0.000 0.454 71 F N 0.623 120.453 119.950 -0.199 0.000 2.512 71 F HA 0.141 4.668 4.527 -0.000 0.000 0.296 71 F C 1.564 177.295 175.800 -0.116 0.000 1.110 71 F CA 0.662 58.634 58.000 -0.047 0.000 1.446 71 F CB -0.393 38.628 39.000 0.034 0.000 1.092 71 F HN -0.150 nan 8.300 nan 0.000 0.554 72 D N 0.767 120.906 120.400 -0.435 0.000 2.149 72 D HA -0.181 4.458 4.640 -0.000 0.000 0.201 72 D C 2.006 178.180 176.300 -0.210 0.000 0.972 72 D CA 1.222 54.960 54.000 -0.437 0.000 0.835 72 D CB -0.248 39.984 40.800 -0.947 0.000 0.966 72 D HN 0.246 nan 8.370 nan 0.000 0.476 73 N N -0.373 118.232 118.700 -0.158 0.000 2.120 73 N HA -0.096 4.644 4.740 -0.000 0.000 0.188 73 N C 1.709 177.258 175.510 0.066 0.000 1.024 73 N CA 1.045 54.082 53.050 -0.021 0.000 0.852 73 N CB -0.178 38.330 38.487 0.035 0.000 1.003 73 N HN 0.231 nan 8.380 nan 0.000 0.424 74 L N -0.218 121.089 121.223 0.140 0.000 2.156 74 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 74 L C 2.630 179.559 176.870 0.099 0.000 1.095 74 L CA 0.650 55.628 54.840 0.230 0.000 0.770 74 L CB -0.362 41.870 42.059 0.289 0.000 0.914 74 L HN 0.245 nan 8.230 nan 0.000 0.439 75 R N 0.483 120.856 120.500 -0.213 0.000 2.075 75 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 75 R C 2.462 178.606 176.300 -0.260 0.000 1.126 75 R CA 1.233 56.953 56.100 -0.634 0.000 0.963 75 R CB -0.002 29.891 30.300 -0.679 0.000 0.858 75 R HN 0.272 nan 8.270 nan 0.000 0.435 76 R N -0.725 119.696 120.500 -0.131 0.000 2.066 76 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 76 R C 2.356 178.648 176.300 -0.014 0.000 1.131 76 R CA 1.373 57.435 56.100 -0.063 0.000 0.955 76 R CB -0.506 29.768 30.300 -0.042 0.000 0.851 76 R HN 0.362 nan 8.270 nan 0.000 0.432 77 G N -0.060 108.753 108.800 0.022 0.000 2.443 77 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 77 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 77 G C 1.409 176.328 174.900 0.032 0.000 1.131 77 G CA 0.790 45.917 45.100 0.045 0.000 0.775 77 G HN 0.457 nan 8.290 nan 0.000 0.547 78 G N 0.826 109.638 108.800 0.020 0.000 2.408 78 G HA2 -0.058 3.901 3.960 -0.000 0.000 0.215 78 G HA3 -0.058 3.901 3.960 -0.000 0.000 0.215 78 G C 1.718 176.640 174.900 0.036 0.000 1.156 78 G CA 0.505 45.573 45.100 -0.054 0.000 0.793 78 G HN 0.427 nan 8.290 nan 0.000 0.535 79 I N 0.140 120.721 120.570 0.018 0.000 2.315 79 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 79 I C 2.799 178.954 176.117 0.063 0.000 1.117 79 I CA 1.221 62.546 61.300 0.041 0.000 1.404 79 I CB -0.064 37.931 38.000 -0.010 0.000 1.071 79 I HN 0.182 nan 8.210 nan 0.000 0.419 80 Q N 0.855 120.685 119.800 0.050 0.000 2.050 80 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 80 Q C 2.075 178.111 176.000 0.059 0.000 0.980 80 Q CA 2.038 57.870 55.803 0.047 0.000 0.840 80 Q CB -0.432 28.333 28.738 0.046 0.000 0.898 80 Q HN 0.465 nan 8.270 nan 0.000 0.424 81 F N 0.153 120.067 119.950 -0.060 0.000 2.075 81 F HA -0.088 4.440 4.527 0.000 0.000 0.297 81 F C 1.991 177.739 175.800 -0.086 0.000 1.113 81 F CA 1.651 59.602 58.000 -0.081 0.000 1.218 81 F CB -0.764 38.150 39.000 -0.144 0.000 0.984 81 F HN 0.153 nan 8.300 nan 0.000 0.472 82 A N -0.057 122.766 122.820 0.004 0.000 1.908 82 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 82 A C 1.920 179.374 177.584 -0.216 0.000 1.181 82 A CA 2.186 54.111 52.037 -0.186 0.000 0.627 82 A CB -1.047 17.933 19.000 -0.034 0.000 0.818 82 A HN 0.478 nan 8.150 nan 0.000 0.445 83 D N -1.018 119.402 120.400 0.035 0.000 2.183 83 D HA -0.047 4.593 4.640 -0.000 0.000 0.203 83 D C 2.006 178.338 176.300 0.053 0.000 0.969 83 D CA 1.627 55.716 54.000 0.148 0.000 0.842 83 D CB -0.491 40.384 40.800 0.125 0.000 0.957 83 D HN 0.397 nan 8.370 nan 0.000 0.484 84 T N 0.866 115.385 114.554 -0.058 0.000 2.777 84 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 84 T C 1.932 176.585 174.700 -0.079 0.000 1.040 84 T CA 0.696 62.761 62.100 -0.059 0.000 1.141 84 T CB 0.191 68.988 68.868 -0.118 0.000 0.868 84 T HN 0.019 nan 8.240 nan 0.000 0.444 85 R N 0.813 121.156 120.500 -0.262 0.000 2.075 85 R HA 0.043 4.383 4.340 -0.000 0.000 0.232 85 R C 2.823 179.116 176.300 -0.012 0.000 1.126 85 R CA 1.425 57.412 56.100 -0.188 0.000 0.963 85 R CB -1.282 28.730 30.300 -0.479 0.000 0.858 85 R HN 0.486 nan 8.270 nan 0.000 0.435 86 G N -0.507 108.248 108.800 -0.074 0.000 2.422 86 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 86 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 86 G C 1.373 176.368 174.900 0.158 0.000 1.140 86 G CA 0.414 45.557 45.100 0.072 0.000 0.775 86 G HN 0.339 nan 8.290 nan 0.000 0.545 87 Y N 1.605 121.915 120.300 0.017 0.000 2.243 87 Y HA 0.287 4.837 4.550 0.001 0.000 0.293 87 Y C 2.785 178.637 175.900 -0.079 0.000 1.124 87 Y CA 0.911 59.005 58.100 -0.011 0.000 1.159 87 Y CB -0.199 38.250 38.460 -0.019 0.000 1.008 87 Y HN 0.203 nan 8.280 nan 0.000 0.527 88 A N -1.392 121.331 122.820 -0.162 0.000 2.066 88 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 88 A C 0.897 178.074 177.584 -0.678 0.000 1.157 88 A CA 1.283 53.056 52.037 -0.439 0.000 0.670 88 A CB -0.566 18.188 19.000 -0.411 0.000 0.804 88 A HN 0.562 nan 8.150 nan 0.000 0.453 89 Y N -0.388 119.835 120.300 -0.127 0.000 2.797 89 Y HA 0.397 4.946 4.550 -0.001 0.000 0.120 89 Y C -0.133 175.718 175.900 -0.080 0.000 0.876 89 Y CA -0.147 57.893 58.100 -0.100 0.000 1.835 89 Y CB 0.084 38.491 38.460 -0.088 0.000 1.190 89 Y HN 0.350 nan 8.280 nan 0.000 0.295 90 D N -1.814 118.675 120.400 0.148 0.000 2.579 90 D HA 0.358 4.998 4.640 -0.000 0.000 0.257 90 D C -0.024 176.351 176.300 0.124 0.000 1.176 90 D CA -0.826 53.228 54.000 0.091 0.000 0.914 90 D CB 1.144 41.985 40.800 0.068 0.000 1.431 90 D HN 0.038 nan 8.370 nan 0.000 0.454 91 R N -0.520 120.081 120.500 0.169 0.000 2.148 91 R HA -0.008 4.332 4.340 -0.000 0.000 0.227 91 R C 1.826 178.289 176.300 0.272 0.000 1.103 91 R CA 0.770 57.054 56.100 0.307 0.000 0.983 91 R CB -0.125 30.374 30.300 0.332 0.000 0.874 91 R HN 0.410 nan 8.270 nan 0.000 0.451 92 R N 0.989 121.586 120.500 0.162 0.000 2.280 92 R HA -0.119 4.221 4.340 -0.000 0.000 0.207 92 R C 1.305 177.656 176.300 0.085 0.000 1.043 92 R CA 1.159 57.336 56.100 0.128 0.000 1.006 92 R CB -0.021 30.274 30.300 -0.007 0.000 0.885 92 R HN 0.135 nan 8.270 nan 0.000 0.467 93 D N -0.601 119.821 120.400 0.036 0.000 2.178 93 D HA -0.087 4.553 4.640 -0.000 0.000 0.202 93 D C -0.113 176.149 176.300 -0.064 0.000 0.974 93 D CA 0.556 54.533 54.000 -0.038 0.000 0.841 93 D CB 0.313 41.069 40.800 -0.074 0.000 0.953 93 D HN -0.055 nan 8.370 nan 0.000 0.478 94 V N 1.864 121.716 119.914 -0.103 0.000 2.397 94 V HA 0.277 4.397 4.120 -0.000 0.000 0.262 94 V C 0.643 176.738 176.094 0.002 0.000 1.047 94 V CA 0.238 62.435 62.300 -0.171 0.000 1.003 94 V CB 0.219 31.673 31.823 -0.614 0.000 1.037 94 V HN 0.325 nan 8.190 nan 0.000 0.480 95 T N 1.486 116.052 114.554 0.020 0.000 2.926 95 T HA 0.598 4.948 4.350 -0.000 0.000 0.289 95 T C 1.269 176.002 174.700 0.055 0.000 1.054 95 T CA -0.006 62.136 62.100 0.069 0.000 1.015 95 T CB 1.866 70.769 68.868 0.058 0.000 1.167 95 T HN 0.502 nan 8.240 nan 0.000 0.526 96 G N -0.200 108.660 108.800 0.101 0.000 2.408 96 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 96 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 96 G C 1.479 176.264 174.900 -0.191 0.000 1.150 96 G CA 0.497 45.661 45.100 0.106 0.000 0.776 96 G HN 0.803 nan 8.290 nan 0.000 0.542 97 R N 0.026 120.383 120.500 -0.239 0.000 2.091 97 R HA -0.101 4.239 4.340 -0.000 0.000 0.238 97 R C 2.568 178.684 176.300 -0.308 0.000 1.136 97 R CA 1.860 57.685 56.100 -0.458 0.000 0.959 97 R CB -0.325 29.880 30.300 -0.158 0.000 0.856 97 R HN 0.500 nan 8.270 nan 0.000 0.437 98 Q N 0.235 119.942 119.800 -0.156 0.000 2.046 98 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 98 Q C 2.217 178.117 176.000 -0.166 0.000 0.975 98 Q CA 1.449 57.188 55.803 -0.106 0.000 0.836 98 Q CB 0.003 28.738 28.738 -0.006 0.000 0.896 98 Q HN 0.375 nan 8.270 nan 0.000 0.428 99 L N -0.072 121.068 121.223 -0.138 0.000 2.093 99 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 99 L C 2.453 179.192 176.870 -0.218 0.000 1.085 99 L CA 0.940 55.649 54.840 -0.218 0.000 0.755 99 L CB -0.416 41.618 42.059 -0.042 0.000 0.904 99 L HN 0.263 nan 8.230 nan 0.000 0.435 100 A N -0.139 122.591 122.820 -0.150 0.000 1.898 100 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 100 A C 2.152 179.660 177.584 -0.128 0.000 1.181 100 A CA 1.845 53.822 52.037 -0.100 0.000 0.620 100 A CB -0.606 18.140 19.000 -0.423 0.000 0.819 100 A HN 0.427 nan 8.150 nan 0.000 0.442 101 N N 0.332 118.900 118.700 -0.221 0.000 2.120 101 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 101 N C 1.637 177.018 175.510 -0.215 0.000 1.024 101 N CA 1.736 54.672 53.050 -0.190 0.000 0.852 101 N CB -0.295 38.080 38.487 -0.188 0.000 1.003 101 N HN 0.207 nan 8.380 nan 0.000 0.424 102 V N 0.365 120.067 119.914 -0.354 0.000 2.427 102 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 102 V C 1.772 177.666 176.094 -0.333 0.000 1.051 102 V CA 1.181 63.177 62.300 -0.507 0.000 1.048 102 V CB -0.733 30.476 31.823 -1.023 0.000 0.666 102 V HN 0.237 nan 8.190 nan 0.000 0.456 103 Y N 0.660 120.852 120.300 -0.180 0.000 2.263 103 Y HA -0.032 4.518 4.550 0.000 0.000 0.292 103 Y C 2.503 178.353 175.900 -0.082 0.000 1.130 103 Y CA 0.719 58.766 58.100 -0.088 0.000 1.179 103 Y CB -1.006 37.448 38.460 -0.011 0.000 0.998 103 Y HN 0.190 nan 8.280 nan 0.000 0.532 104 A N -0.551 122.299 122.820 0.051 0.000 1.930 104 A HA -0.240 4.079 4.320 -0.000 0.000 0.217 104 A C 2.141 179.700 177.584 -0.041 0.000 1.175 104 A CA 1.784 53.811 52.037 -0.016 0.000 0.627 104 A CB -0.620 18.351 19.000 -0.049 0.000 0.815 104 A HN 0.396 nan 8.150 nan 0.000 0.443 105 Q N -0.463 119.296 119.800 -0.067 0.000 2.046 105 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 105 Q C 2.111 178.077 176.000 -0.056 0.000 0.975 105 Q CA 2.441 58.199 55.803 -0.074 0.000 0.836 105 Q CB -0.552 28.117 28.738 -0.116 0.000 0.896 105 Q HN 0.627 nan 8.270 nan 0.000 0.428 106 T N 0.507 115.030 114.554 -0.051 0.000 2.701 106 T HA -0.084 4.266 4.350 -0.000 0.000 0.263 106 T C 1.732 176.407 174.700 -0.042 0.000 1.040 106 T CA 1.236 63.312 62.100 -0.040 0.000 1.147 106 T CB -0.308 68.558 68.868 -0.003 0.000 0.865 106 T HN 0.193 nan 8.240 nan 0.000 0.426 107 L N 0.778 121.999 121.223 -0.003 0.000 2.083 107 L HA 0.001 4.341 4.340 -0.000 0.000 0.209 107 L C 2.984 179.869 176.870 0.026 0.000 1.083 107 L CA 1.234 56.074 54.840 0.000 0.000 0.752 107 L CB -0.875 41.205 42.059 0.035 0.000 0.899 107 L HN 0.387 nan 8.230 nan 0.000 0.433 108 G N -1.032 107.768 108.800 0.001 0.000 2.408 108 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 108 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 108 G C 1.573 176.520 174.900 0.077 0.000 1.150 108 G CA 1.190 46.304 45.100 0.023 0.000 0.776 108 G HN 0.273 nan 8.290 nan 0.000 0.542 109 T N 1.160 115.729 114.554 0.024 0.000 2.857 109 T HA 0.032 4.382 4.350 -0.000 0.000 0.266 109 T C 2.384 177.090 174.700 0.010 0.000 1.048 109 T CA 0.653 62.760 62.100 0.012 0.000 1.139 109 T CB -0.073 68.782 68.868 -0.021 0.000 0.874 109 T HN 0.241 nan 8.240 nan 0.000 0.455 110 I N 0.308 120.865 120.570 -0.023 0.000 2.202 110 I HA -0.103 4.067 4.170 -0.000 0.000 0.242 110 I C 2.068 178.216 176.117 0.051 0.000 1.091 110 I CA 1.221 62.479 61.300 -0.071 0.000 1.368 110 I CB -0.352 37.471 38.000 -0.295 0.000 1.058 110 I HN 0.138 nan 8.210 nan 0.000 0.410 111 F N 1.381 121.319 119.950 -0.021 0.000 2.250 111 F HA -0.237 4.290 4.527 -0.000 0.000 0.301 111 F C 2.299 178.114 175.800 0.026 0.000 1.077 111 F CA 1.775 59.797 58.000 0.037 0.000 1.348 111 F CB -0.219 38.820 39.000 0.064 0.000 1.040 111 F HN -0.023 nan 8.300 nan 0.000 0.509 112 T N -1.238 113.376 114.554 0.101 0.000 2.988 112 T HA -0.016 4.334 4.350 -0.000 0.000 0.240 112 T C 1.527 176.213 174.700 -0.022 0.000 1.014 112 T CA 1.063 63.179 62.100 0.027 0.000 1.155 112 T CB -0.037 68.880 68.868 0.082 0.000 0.872 112 T HN 0.013 nan 8.240 nan 0.000 0.440 113 E N 0.903 121.098 120.200 -0.009 0.000 2.250 113 E HA 0.171 4.520 4.350 -0.000 0.000 0.192 113 E C 0.804 177.390 176.600 -0.023 0.000 0.986 113 E CA 0.366 56.755 56.400 -0.017 0.000 0.849 113 E CB 0.213 29.907 29.700 -0.010 0.000 0.797 113 E HN 0.459 nan 8.360 nan 0.000 0.482 114 Q N -0.509 119.275 119.800 -0.026 0.000 2.259 114 Q HA 0.401 4.740 4.340 -0.000 0.000 0.246 114 Q C 0.839 176.827 176.000 -0.021 0.000 0.920 114 Q CA 0.062 55.857 55.803 -0.014 0.000 0.895 114 Q CB 1.600 30.338 28.738 -0.001 0.000 1.220 114 Q HN 0.170 nan 8.270 nan 0.000 0.439 115 A N 3.050 125.866 122.820 -0.006 0.000 1.986 115 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 115 A C 0.783 178.357 177.584 -0.016 0.000 1.171 115 A CA 1.562 53.590 52.037 -0.014 0.000 0.640 115 A CB 0.105 19.104 19.000 -0.001 0.000 0.811 115 A HN 0.557 nan 8.150 nan 0.000 0.451 116 K N 0.162 120.574 120.400 0.019 0.000 2.471 116 K HA 0.380 4.700 4.320 -0.000 0.000 0.252 116 K C -3.083 173.579 176.600 0.102 0.000 0.938 116 K CA -2.295 54.015 56.287 0.037 0.000 0.796 116 K CB 2.063 34.594 32.500 0.052 0.000 1.161 116 K HN 0.035 nan 8.250 nan 0.000 0.425 117 P HA 0.017 nan 4.420 nan 0.000 0.272 117 P C -0.876 176.642 177.300 0.363 0.000 1.240 117 P CA -0.279 62.954 63.100 0.222 0.000 0.791 117 P CB 0.429 32.283 31.700 0.257 0.000 0.978 118 Y N 0.337 120.739 120.300 0.169 0.000 2.393 118 Y HA 0.086 4.636 4.550 -0.000 0.000 0.338 118 Y C 1.269 177.256 175.900 0.145 0.000 1.029 118 Y CA -0.316 57.866 58.100 0.137 0.000 1.239 118 Y CB -0.038 38.507 38.460 0.140 0.000 1.170 118 Y HN 0.370 nan 8.280 nan 0.000 0.515 119 E N 3.448 123.746 120.200 0.163 0.000 2.346 119 E HA 0.278 4.628 4.350 -0.000 0.000 0.317 119 E C -0.645 176.040 176.600 0.141 0.000 1.404 119 E CA -0.260 56.202 56.400 0.102 0.000 1.534 119 E CB -0.110 29.612 29.700 0.038 0.000 1.309 119 E HN 0.382 nan 8.360 nan 0.000 0.499 120 V N -2.014 118.027 119.914 0.211 0.000 3.078 120 V HA 0.581 4.701 4.120 -0.000 0.000 0.311 120 V C -0.721 175.468 176.094 0.159 0.000 1.138 120 V CA -1.078 61.341 62.300 0.198 0.000 1.007 120 V CB 2.456 34.428 31.823 0.248 0.000 1.045 120 V HN 0.213 nan 8.190 nan 0.000 0.432 121 E N 1.623 121.851 120.200 0.047 0.000 2.260 121 E HA 0.690 5.040 4.350 -0.000 0.000 0.266 121 E C -1.734 174.774 176.600 -0.152 0.000 0.887 121 E CA -0.668 55.727 56.400 -0.007 0.000 0.777 121 E CB 2.067 31.777 29.700 0.016 0.000 1.205 121 E HN 0.819 nan 8.360 nan 0.000 0.414 122 L N 2.386 123.497 121.223 -0.186 0.000 2.333 122 L HA 0.694 5.034 4.340 -0.000 0.000 0.269 122 L C -0.590 176.125 176.870 -0.257 0.000 1.010 122 L CA -1.205 53.418 54.840 -0.362 0.000 0.818 122 L CB 1.936 43.738 42.059 -0.429 0.000 1.306 122 L HN 0.543 nan 8.230 nan 0.000 0.430 123 C N 2.377 121.477 119.300 -0.334 0.000 2.431 123 C HA 0.750 5.210 4.460 -0.000 0.000 0.321 123 C C -0.492 174.496 174.990 -0.003 0.000 1.202 123 C CA -0.326 58.639 59.018 -0.088 0.000 1.398 123 C CB 1.056 28.810 27.740 0.023 0.000 2.047 123 C HN 0.565 nan 8.230 nan 0.000 0.465 124 V N 5.859 125.883 119.914 0.183 0.000 2.384 124 V HA 0.811 4.931 4.120 -0.000 0.000 0.287 124 V C 0.490 176.812 176.094 0.381 0.000 1.020 124 V CA -0.025 62.466 62.300 0.319 0.000 0.850 124 V CB 1.337 33.368 31.823 0.347 0.000 0.987 124 V HN 1.139 nan 8.190 nan 0.000 0.436 125 A N 4.223 127.282 122.820 0.398 0.000 2.374 125 A HA 0.890 5.209 4.320 -0.000 0.000 0.317 125 A C -0.650 177.107 177.584 0.289 0.000 1.094 125 A CA -0.610 51.611 52.037 0.308 0.000 0.765 125 A CB 1.656 20.804 19.000 0.248 0.000 1.268 125 A HN 0.801 nan 8.150 nan 0.000 0.438 126 E N 0.991 121.318 120.200 0.212 0.000 2.292 126 E HA 0.577 4.927 4.350 -0.000 0.000 0.272 126 E C -1.042 175.621 176.600 0.104 0.000 0.881 126 E CA -0.680 55.826 56.400 0.176 0.000 0.754 126 E CB 2.040 31.857 29.700 0.195 0.000 1.201 126 E HN 0.767 nan 8.360 nan 0.000 0.425 127 V N 0.386 120.346 119.914 0.076 0.000 3.177 127 V HA 0.913 5.033 4.120 -0.000 0.000 0.319 127 V C 0.244 176.342 176.094 0.007 0.000 1.125 127 V CA -0.614 61.708 62.300 0.035 0.000 1.029 127 V CB 1.147 32.988 31.823 0.031 0.000 1.119 127 V HN 0.803 nan 8.190 nan 0.000 0.452 128 A N 0.217 123.046 122.820 0.015 0.000 2.366 128 A HA 0.419 4.738 4.320 -0.000 0.000 0.249 128 A C 0.349 177.948 177.584 0.025 0.000 1.084 128 A CA -0.325 51.737 52.037 0.041 0.000 0.794 128 A CB -0.367 18.663 19.000 0.049 0.000 1.034 128 A HN 0.996 nan 8.150 nan 0.000 0.491 129 H N -0.770 118.352 119.070 0.088 0.000 2.603 129 H HA 0.079 4.636 4.556 0.001 0.000 0.370 129 H C -0.589 174.818 175.328 0.132 0.000 1.225 129 H CA 0.462 56.581 56.048 0.119 0.000 1.410 129 H CB 0.398 30.225 29.762 0.108 0.000 1.495 129 H HN 0.662 nan 8.280 nan 0.000 0.602 130 Y N 0.449 120.845 120.300 0.159 0.000 2.805 130 Y HA 0.026 4.575 4.550 -0.001 0.000 0.331 130 Y C 1.339 177.287 175.900 0.081 0.000 1.241 130 Y CA 1.217 59.373 58.100 0.093 0.000 1.546 130 Y CB -0.138 38.369 38.460 0.079 0.000 1.248 130 Y HN 0.955 nan 8.280 nan 0.000 0.559 131 G N 3.814 112.312 108.800 -0.504 0.000 2.148 131 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.254 131 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.254 131 G C -0.014 174.798 174.900 -0.147 0.000 0.981 131 G CA 0.276 45.134 45.100 -0.403 0.000 0.670 131 G HN 0.623 nan 8.290 nan 0.000 0.528 132 E N -0.167 119.998 120.200 -0.059 0.000 2.221 132 E HA 0.577 4.926 4.350 -0.000 0.000 0.268 132 E C -0.532 176.063 176.600 -0.008 0.000 0.933 132 E CA -0.539 55.858 56.400 -0.005 0.000 0.809 132 E CB 1.290 31.027 29.700 0.062 0.000 1.190 132 E HN 0.096 nan 8.360 nan 0.000 0.406 133 T N 2.618 117.170 114.554 -0.003 0.000 2.770 133 T HA 0.391 4.740 4.350 -0.000 0.000 0.297 133 T C -0.489 174.217 174.700 0.010 0.000 0.997 133 T CA -0.521 61.576 62.100 -0.005 0.000 0.949 133 T CB 0.418 69.279 68.868 -0.012 0.000 0.941 133 T HN 0.277 nan 8.240 nan 0.000 0.457 134 K N 2.427 122.835 120.400 0.012 0.000 2.561 134 K HA 0.429 4.749 4.320 -0.000 0.000 0.254 134 K C -0.934 175.671 176.600 0.009 0.000 0.942 134 K CA -0.919 55.380 56.287 0.020 0.000 0.818 134 K CB 2.003 34.530 32.500 0.046 0.000 1.306 134 K HN 0.425 nan 8.250 nan 0.000 0.435 135 R N 3.947 124.449 120.500 0.004 0.000 2.442 135 R HA 0.230 4.570 4.340 -0.000 0.000 0.291 135 R C -2.335 173.959 176.300 -0.010 0.000 1.069 135 R CA -0.845 55.252 56.100 -0.005 0.000 1.022 135 R CB 0.442 30.736 30.300 -0.010 0.000 0.976 135 R HN 0.327 nan 8.270 nan 0.000 0.443 136 P HA -0.032 nan 4.420 nan 0.000 0.266 136 P C -1.170 176.097 177.300 -0.054 0.000 1.195 136 P CA 0.377 63.466 63.100 -0.018 0.000 0.768 136 P CB 0.612 32.300 31.700 -0.020 0.000 0.838 137 E N 1.902 122.073 120.200 -0.049 0.000 2.171 137 E HA 0.490 4.840 4.350 -0.000 0.000 0.271 137 E C -0.964 175.508 176.600 -0.214 0.000 0.916 137 E CA -0.607 55.693 56.400 -0.168 0.000 0.774 137 E CB 0.971 30.628 29.700 -0.071 0.000 1.128 137 E HN 0.228 nan 8.360 nan 0.000 0.403 138 L N 3.307 124.282 121.223 -0.412 0.000 2.385 138 L HA 0.444 4.784 4.340 -0.000 0.000 0.273 138 L C -1.348 175.222 176.870 -0.500 0.000 0.990 138 L CA -0.528 54.139 54.840 -0.289 0.000 0.821 138 L CB 0.879 42.827 42.059 -0.186 0.000 1.279 138 L HN 0.492 nan 8.230 nan 0.000 0.412 139 Y N 1.668 121.969 120.300 0.002 0.000 2.409 139 Y HA 0.630 5.180 4.550 -0.000 0.000 0.343 139 Y C -0.051 175.835 175.900 -0.023 0.000 0.973 139 Y CA -0.739 57.354 58.100 -0.012 0.000 1.064 139 Y CB 2.000 40.471 38.460 0.018 0.000 1.207 139 Y HN 0.433 nan 8.280 nan 0.000 0.452 140 R N 3.534 124.086 120.500 0.088 0.000 2.343 140 R HA 0.690 5.030 4.340 -0.000 0.000 0.320 140 R C -1.929 174.379 176.300 0.014 0.000 0.956 140 R CA -0.632 55.478 56.100 0.016 0.000 0.836 140 R CB 0.537 30.819 30.300 -0.030 0.000 1.151 140 R HN 0.726 nan 8.270 nan 0.000 0.450 141 I N 3.714 124.275 120.570 -0.016 0.000 2.406 141 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 141 I C 0.410 176.483 176.117 -0.073 0.000 0.999 141 I CA -0.353 60.927 61.300 -0.034 0.000 1.124 141 I CB 2.106 40.106 38.000 -0.000 0.000 1.289 141 I HN 0.658 nan 8.210 nan 0.000 0.441 142 T N 1.249 115.724 114.554 -0.132 0.000 2.936 142 T HA 0.328 4.677 4.350 -0.000 0.000 0.282 142 T C 1.227 175.798 174.700 -0.216 0.000 1.003 142 T CA -0.456 61.528 62.100 -0.193 0.000 1.005 142 T CB 0.618 69.258 68.868 -0.380 0.000 1.097 142 T HN 0.590 nan 8.240 nan 0.000 0.532 143 Y N 0.626 120.901 120.300 -0.041 0.000 2.283 143 Y HA -0.149 4.401 4.550 -0.000 0.000 0.285 143 Y C 1.655 177.465 175.900 -0.150 0.000 1.176 143 Y CA 1.584 59.682 58.100 -0.003 0.000 1.229 143 Y CB -1.092 37.416 38.460 0.081 0.000 0.975 143 Y HN 0.676 nan 8.280 nan 0.000 0.537 144 D N -1.057 118.914 120.400 -0.715 0.000 2.360 144 D HA 0.179 4.819 4.640 -0.000 0.000 0.210 144 D C 1.743 177.756 176.300 -0.479 0.000 1.047 144 D CA 0.620 54.042 54.000 -0.963 0.000 0.854 144 D CB 0.105 40.113 40.800 -1.320 0.000 0.936 144 D HN 0.547 nan 8.370 nan 0.000 0.514 145 G N -0.091 108.523 108.800 -0.311 0.000 2.148 145 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.203 145 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.203 145 G C 0.049 174.847 174.900 -0.171 0.000 0.993 145 G CA 0.042 45.037 45.100 -0.175 0.000 0.661 145 G HN 0.341 nan 8.290 nan 0.000 0.518 146 S N 0.092 115.652 115.700 -0.234 0.000 2.528 146 S HA 0.616 5.085 4.470 -0.000 0.000 0.277 146 S C 0.173 174.701 174.600 -0.120 0.000 1.297 146 S CA -0.090 58.001 58.200 -0.181 0.000 1.052 146 S CB 1.594 64.658 63.200 -0.226 0.000 0.917 146 S HN 0.689 nan 8.310 nan 0.000 0.492 147 I N 2.679 123.207 120.570 -0.071 0.000 2.406 147 I HA 0.704 4.874 4.170 -0.000 0.000 0.290 147 I C -0.702 175.416 176.117 0.003 0.000 0.999 147 I CA -0.681 60.610 61.300 -0.016 0.000 1.124 147 I CB 1.105 39.105 38.000 -0.001 0.000 1.289 147 I HN 0.663 nan 8.210 nan 0.000 0.441 148 A N 5.533 128.365 122.820 0.021 0.000 2.356 148 A HA 0.425 4.745 4.320 -0.000 0.000 0.310 148 A C -1.246 176.331 177.584 -0.011 0.000 1.075 148 A CA -0.596 51.434 52.037 -0.011 0.000 0.746 148 A CB 1.216 20.182 19.000 -0.057 0.000 1.221 148 A HN 0.685 nan 8.150 nan 0.000 0.443 149 D N 2.352 122.721 120.400 -0.052 0.000 2.393 149 D HA 0.210 4.850 4.640 -0.000 0.000 0.232 149 D C -0.465 175.684 176.300 -0.252 0.000 1.192 149 D CA 0.172 54.058 54.000 -0.190 0.000 0.882 149 D CB 0.607 41.328 40.800 -0.132 0.000 1.038 149 D HN 0.389 nan 8.370 nan 0.000 0.499 150 E N 4.078 124.092 120.200 -0.309 0.000 2.200 150 E HA 0.205 4.555 4.350 -0.000 0.000 0.283 150 E C -1.662 174.703 176.600 -0.391 0.000 1.015 150 E CA -1.833 54.365 56.400 -0.337 0.000 0.819 150 E CB 1.592 31.101 29.700 -0.318 0.000 1.081 150 E HN 0.326 nan 8.360 nan 0.000 0.397 151 P HA 0.045 nan 4.420 nan 0.000 0.226 151 P C 0.509 177.478 177.300 -0.551 0.000 1.161 151 P CA 1.060 63.840 63.100 -0.534 0.000 0.804 151 P CB 0.400 31.689 31.700 -0.685 0.000 0.829 152 H N -2.420 116.441 119.070 -0.348 0.000 2.426 152 H HA 0.306 4.862 4.556 -0.000 0.000 0.286 152 H C 0.302 175.402 175.328 -0.379 0.000 0.990 152 H CA -0.083 55.724 56.048 -0.401 0.000 1.237 152 H CB 0.320 29.767 29.762 -0.524 0.000 1.466 152 H HN 0.068 nan 8.280 nan 0.000 0.525 153 F N -1.060 118.745 119.950 -0.240 0.000 2.668 153 F HA 0.667 5.194 4.527 -0.000 0.000 0.309 153 F C -1.782 173.932 175.800 -0.143 0.000 1.117 153 F CA -1.534 56.337 58.000 -0.215 0.000 0.951 153 F CB 1.231 40.074 39.000 -0.262 0.000 1.323 153 F HN -0.313 nan 8.300 nan 0.000 0.451 154 V N 2.036 122.020 119.914 0.116 0.000 2.709 154 V HA 0.737 4.857 4.120 -0.000 0.000 0.308 154 V C -1.037 175.134 176.094 0.128 0.000 1.062 154 V CA -0.846 61.491 62.300 0.062 0.000 0.901 154 V CB 1.830 33.656 31.823 0.004 0.000 1.003 154 V HN 0.799 nan 8.190 nan 0.000 0.425 155 V N 5.585 125.568 119.914 0.116 0.000 2.531 155 V HA 0.622 4.742 4.120 -0.000 0.000 0.301 155 V C -0.356 175.764 176.094 0.044 0.000 1.034 155 V CA -0.352 62.000 62.300 0.085 0.000 0.865 155 V CB 1.696 33.579 31.823 0.101 0.000 0.995 155 V HN 0.891 nan 8.190 nan 0.000 0.424 156 M N 2.960 122.572 119.600 0.021 0.000 2.518 156 M HA 0.816 5.296 4.480 -0.000 0.000 0.300 156 M C 0.297 176.599 176.300 0.003 0.000 1.175 156 M CA -0.273 55.028 55.300 0.002 0.000 0.890 156 M CB 2.401 34.976 32.600 -0.041 0.000 1.710 156 M HN 0.943 nan 8.290 nan 0.000 0.453 157 G N 0.962 109.772 108.800 0.016 0.000 2.731 157 G HA2 0.301 4.261 3.960 -0.000 0.000 0.686 157 G HA3 0.301 4.261 3.960 -0.000 0.000 0.686 157 G C 0.153 175.069 174.900 0.027 0.000 1.395 157 G CA -0.148 44.966 45.100 0.023 0.000 0.870 157 G HN 1.637 nan 8.290 nan 0.000 0.591 158 G N 0.042 108.860 108.800 0.030 0.000 2.531 158 G HA2 0.170 4.130 3.960 -0.000 0.000 0.274 158 G HA3 0.170 4.130 3.960 -0.000 0.000 0.274 158 G C 0.427 175.342 174.900 0.025 0.000 1.159 158 G CA 0.957 46.073 45.100 0.026 0.000 0.969 158 G HN 2.410 nan 8.290 nan 0.000 0.554 159 T N 0.894 115.460 114.554 0.021 0.000 2.832 159 T HA 0.569 4.919 4.350 -0.000 0.000 0.313 159 T C 1.361 176.075 174.700 0.022 0.000 1.035 159 T CA 0.494 62.607 62.100 0.021 0.000 0.950 159 T CB 1.354 70.231 68.868 0.016 0.000 0.984 159 T HN 0.665 nan 8.240 nan 0.000 0.486 160 T N 2.383 116.955 114.554 0.029 0.000 2.737 160 T HA -0.109 4.241 4.350 -0.000 0.000 0.265 160 T C 1.902 176.622 174.700 0.035 0.000 1.038 160 T CA 1.118 63.239 62.100 0.035 0.000 1.144 160 T CB -0.055 68.839 68.868 0.044 0.000 0.866 160 T HN 0.614 nan 8.240 nan 0.000 0.434 161 E N 0.727 120.946 120.200 0.032 0.000 2.085 161 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 161 E C -0.610 176.002 176.600 0.019 0.000 0.994 161 E CA 1.232 57.650 56.400 0.030 0.000 0.801 161 E CB -0.664 29.052 29.700 0.027 0.000 0.743 161 E HN 0.401 nan 8.360 nan 0.000 0.453 162 P HA -0.109 nan 4.420 nan 0.000 0.219 162 P C 1.061 178.354 177.300 -0.013 0.000 1.150 162 P CA 1.087 64.187 63.100 0.000 0.000 0.814 162 P CB 0.084 31.784 31.700 0.001 0.000 0.787 163 I N -1.116 119.447 120.570 -0.013 0.000 2.406 163 I HA -0.106 4.064 4.170 -0.000 0.000 0.249 163 I C 2.240 178.318 176.117 -0.065 0.000 1.122 163 I CA 0.965 62.243 61.300 -0.036 0.000 1.431 163 I CB -0.674 37.313 38.000 -0.021 0.000 1.087 163 I HN -0.114 nan 8.210 nan 0.000 0.424 164 A N 1.098 123.911 122.820 -0.013 0.000 1.929 164 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 164 A C 2.033 179.615 177.584 -0.003 0.000 1.176 164 A CA 1.513 53.569 52.037 0.031 0.000 0.628 164 A CB -0.465 18.612 19.000 0.128 0.000 0.816 164 A HN 0.369 nan 8.150 nan 0.000 0.444 165 N N 0.395 119.093 118.700 -0.003 0.000 2.250 165 N HA -0.006 4.734 4.740 -0.000 0.000 0.181 165 N C 1.753 177.238 175.510 -0.042 0.000 1.017 165 N CA 1.340 54.389 53.050 -0.002 0.000 0.866 165 N CB -0.468 38.024 38.487 0.008 0.000 0.985 165 N HN 0.432 nan 8.380 nan 0.000 0.429 166 A N 0.171 122.951 122.820 -0.066 0.000 2.119 166 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 166 A C 2.031 179.537 177.584 -0.130 0.000 1.153 166 A CA 0.698 52.689 52.037 -0.077 0.000 0.692 166 A CB -0.177 18.784 19.000 -0.065 0.000 0.799 166 A HN 0.147 nan 8.150 nan 0.000 0.458 167 L N -1.159 119.923 121.223 -0.236 0.000 2.357 167 L HA 0.237 4.577 4.340 -0.000 0.000 0.211 167 L C 1.971 178.599 176.870 -0.402 0.000 1.075 167 L CA 1.469 56.054 54.840 -0.426 0.000 0.830 167 L CB -0.361 41.218 42.059 -0.800 0.000 0.996 167 L HN 0.261 nan 8.230 nan 0.000 0.467 168 K N -0.729 119.524 120.400 -0.245 0.000 2.280 168 K HA -0.209 4.111 4.320 -0.000 0.000 0.202 168 K C 1.796 178.422 176.600 0.043 0.000 1.047 168 K CA 1.248 57.557 56.287 0.036 0.000 0.942 168 K CB 0.269 32.847 32.500 0.130 0.000 0.739 168 K HN 0.227 nan 8.250 nan 0.000 0.457 169 E N -0.426 119.767 120.200 -0.012 0.000 2.127 169 E HA -0.019 4.331 4.350 -0.000 0.000 0.191 169 E C 0.956 177.552 176.600 -0.006 0.000 0.964 169 E CA 0.997 57.395 56.400 -0.003 0.000 0.832 169 E CB 0.380 30.070 29.700 -0.017 0.000 0.790 169 E HN 0.170 nan 8.360 nan 0.000 0.465 170 S N -0.571 115.115 115.700 -0.022 0.000 2.575 170 S HA 0.142 4.612 4.470 -0.000 0.000 0.237 170 S C -0.194 174.407 174.600 0.001 0.000 0.975 170 S CA -0.666 57.522 58.200 -0.021 0.000 0.960 170 S CB -0.347 62.830 63.200 -0.038 0.000 0.822 170 S HN 0.242 nan 8.310 nan 0.000 0.472 171 Y N 2.922 123.164 120.300 -0.098 0.000 2.365 171 Y HA 0.586 5.136 4.550 -0.000 0.000 0.340 171 Y C 0.020 175.884 175.900 -0.059 0.000 1.016 171 Y CA -1.210 56.842 58.100 -0.080 0.000 1.196 171 Y CB 0.354 38.777 38.460 -0.061 0.000 1.167 171 Y HN 0.335 nan 8.280 nan 0.000 0.509 172 A N 5.947 128.324 122.820 -0.738 0.000 2.330 172 A HA 0.407 4.727 4.320 -0.000 0.000 0.327 172 A C 0.860 177.894 177.584 -0.917 0.000 1.155 172 A CA -0.675 51.002 52.037 -0.600 0.000 0.803 172 A CB 0.726 19.543 19.000 -0.305 0.000 1.208 172 A HN 0.852 nan 8.150 nan 0.000 0.477 173 E N 1.569 121.437 120.200 -0.554 0.000 2.033 173 E HA -0.173 4.177 4.350 -0.000 0.000 0.199 173 E C 0.195 176.697 176.600 -0.163 0.000 1.011 173 E CA 1.638 57.850 56.400 -0.312 0.000 0.815 173 E CB 0.019 29.654 29.700 -0.110 0.000 0.755 173 E HN 0.707 nan 8.360 nan 0.000 0.451 174 N N -0.040 118.588 118.700 -0.120 0.000 2.321 174 N HA 0.214 4.954 4.740 -0.000 0.000 0.242 174 N C -0.721 174.780 175.510 -0.015 0.000 1.141 174 N CA 0.144 53.167 53.050 -0.045 0.000 0.864 174 N CB 0.603 39.070 38.487 -0.032 0.000 1.100 174 N HN 0.064 nan 8.380 nan 0.000 0.510 175 A N 0.677 123.465 122.820 -0.054 0.000 2.609 175 A HA 0.179 4.499 4.320 -0.000 0.000 0.232 175 A C 1.164 178.805 177.584 0.096 0.000 1.041 175 A CA 0.129 52.154 52.037 -0.020 0.000 0.753 175 A CB -0.032 18.929 19.000 -0.065 0.000 0.966 175 A HN 0.420 nan 8.150 nan 0.000 0.510 176 S N 1.884 117.623 115.700 0.065 0.000 2.633 176 S HA 0.250 4.720 4.470 -0.000 0.000 0.257 176 S C 1.183 175.813 174.600 0.050 0.000 1.265 176 S CA 0.171 58.438 58.200 0.112 0.000 0.980 176 S CB 0.210 63.440 63.200 0.051 0.000 1.017 176 S HN 1.202 nan 8.310 nan 0.000 0.577 177 L N 1.342 122.570 121.223 0.007 0.000 1.976 177 L HA -0.035 4.305 4.340 -0.000 0.000 0.209 177 L C 2.879 179.642 176.870 -0.178 0.000 1.071 177 L CA 2.886 57.584 54.840 -0.238 0.000 0.746 177 L CB -1.843 40.135 42.059 -0.135 0.000 0.890 177 L HN 1.079 nan 8.230 nan 0.000 0.432 178 T N -3.926 110.576 114.554 -0.086 0.000 2.803 178 T HA -0.194 4.156 4.350 -0.000 0.000 0.269 178 T C 1.708 176.369 174.700 -0.065 0.000 1.052 178 T CA 1.532 63.592 62.100 -0.067 0.000 1.136 178 T CB -0.658 68.188 68.868 -0.038 0.000 0.864 178 T HN 0.420 nan 8.240 nan 0.000 0.467 179 D N 1.688 122.053 120.400 -0.059 0.000 2.091 179 D HA 0.083 4.723 4.640 -0.000 0.000 0.199 179 D C 2.562 178.823 176.300 -0.064 0.000 0.980 179 D CA 1.337 55.305 54.000 -0.053 0.000 0.831 179 D CB -0.299 40.476 40.800 -0.042 0.000 0.987 179 D HN 0.545 nan 8.370 nan 0.000 0.460 180 A N 1.595 124.366 122.820 -0.082 0.000 1.969 180 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 180 A C 2.168 179.697 177.584 -0.092 0.000 1.169 180 A CA 0.625 52.616 52.037 -0.076 0.000 0.635 180 A CB -0.544 18.400 19.000 -0.093 0.000 0.810 180 A HN 0.209 nan 8.150 nan 0.000 0.445 181 L N -0.390 120.757 121.223 -0.125 0.000 2.027 181 L HA -0.121 4.219 4.340 -0.000 0.000 0.206 181 L C 2.537 179.368 176.870 -0.064 0.000 1.074 181 L CA 2.263 57.042 54.840 -0.103 0.000 0.745 181 L CB -0.743 41.250 42.059 -0.111 0.000 0.898 181 L HN 0.534 nan 8.230 nan 0.000 0.433 182 R N -0.056 120.409 120.500 -0.058 0.000 2.096 182 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 182 R C 2.290 178.566 176.300 -0.041 0.000 1.127 182 R CA 1.491 57.565 56.100 -0.044 0.000 0.968 182 R CB -0.211 30.064 30.300 -0.041 0.000 0.861 182 R HN 0.419 nan 8.270 nan 0.000 0.440 183 I N 0.430 120.974 120.570 -0.043 0.000 2.394 183 I HA -0.184 3.986 4.170 -0.000 0.000 0.251 183 I C 2.440 178.529 176.117 -0.046 0.000 1.136 183 I CA 1.084 62.360 61.300 -0.040 0.000 1.425 183 I CB -0.218 37.765 38.000 -0.029 0.000 1.079 183 I HN 0.270 nan 8.210 nan 0.000 0.425 184 A N 0.298 123.092 122.820 -0.043 0.000 1.898 184 A HA -0.083 4.237 4.320 -0.000 0.000 0.214 184 A C 2.372 179.934 177.584 -0.037 0.000 1.183 184 A CA 1.188 53.199 52.037 -0.044 0.000 0.622 184 A CB -0.757 18.222 19.000 -0.035 0.000 0.824 184 A HN 0.200 nan 8.150 nan 0.000 0.444 185 V N -0.017 119.878 119.914 -0.032 0.000 2.427 185 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 185 V C 2.990 179.069 176.094 -0.026 0.000 1.051 185 V CA 1.821 64.106 62.300 -0.024 0.000 1.048 185 V CB -1.154 30.656 31.823 -0.022 0.000 0.666 185 V HN 0.585 nan 8.190 nan 0.000 0.456 186 A N 0.021 122.823 122.820 -0.032 0.000 1.930 186 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 186 A C 2.387 179.948 177.584 -0.037 0.000 1.175 186 A CA 1.762 53.779 52.037 -0.032 0.000 0.627 186 A CB -0.632 18.348 19.000 -0.034 0.000 0.815 186 A HN 0.541 nan 8.150 nan 0.000 0.443 187 A N -0.916 121.873 122.820 -0.050 0.000 1.969 187 A HA 0.070 4.389 4.320 -0.000 0.000 0.218 187 A C 2.032 179.587 177.584 -0.049 0.000 1.169 187 A CA 1.512 53.510 52.037 -0.065 0.000 0.635 187 A CB -0.425 18.513 19.000 -0.104 0.000 0.810 187 A HN 0.459 nan 8.150 nan 0.000 0.445 188 L N -0.357 120.845 121.223 -0.036 0.000 2.156 188 L HA 0.030 4.369 4.340 -0.000 0.000 0.208 188 L C 2.278 179.139 176.870 -0.014 0.000 1.095 188 L CA 1.414 56.242 54.840 -0.021 0.000 0.770 188 L CB -0.406 41.646 42.059 -0.012 0.000 0.914 188 L HN 0.295 nan 8.230 nan 0.000 0.439 189 R N -0.840 119.651 120.500 -0.016 0.000 2.316 189 R HA 0.076 4.415 4.340 -0.000 0.000 0.202 189 R C 1.461 177.754 176.300 -0.012 0.000 1.029 189 R CA 0.620 56.713 56.100 -0.012 0.000 1.018 189 R CB -0.249 30.044 30.300 -0.012 0.000 0.888 189 R HN 0.343 nan 8.270 nan 0.000 0.471 190 A N 0.671 123.482 122.820 -0.016 0.000 2.370 190 A HA 0.316 4.636 4.320 -0.000 0.000 0.238 190 A C 0.565 178.144 177.584 -0.009 0.000 1.289 190 A CA 0.365 52.394 52.037 -0.014 0.000 0.885 190 A CB 0.247 19.235 19.000 -0.021 0.000 0.961 190 A HN 0.327 nan 8.150 nan 0.000 0.499 204 G N 0.000 108.800 108.800 -0.000 0.000 3.075 204 G HA2 0.540 4.500 3.960 -0.000 0.000 0.253 204 G HA3 0.540 4.500 3.960 -0.000 0.000 0.253 204 G C 0.826 175.727 174.900 0.002 0.000 1.353 204 G CA -0.225 44.874 45.100 -0.001 0.000 1.051 204 G HN 0.000 nan 8.290 nan 0.000 0.553 205 V N 0.921 120.836 119.914 0.001 0.000 2.453 205 V HA -0.205 3.915 4.120 -0.000 0.000 0.252 205 V C 3.194 179.292 176.094 0.007 0.000 1.068 205 V CA 2.695 64.997 62.300 0.003 0.000 1.070 205 V CB -0.841 30.983 31.823 0.002 0.000 0.664 205 V HN 0.776 nan 8.190 nan 0.000 0.461 206 A N 0.217 123.040 122.820 0.005 0.000 1.968 206 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 206 A C 2.161 179.750 177.584 0.008 0.000 1.169 206 A CA 1.725 53.766 52.037 0.006 0.000 0.638 206 A CB -0.310 18.692 19.000 0.003 0.000 0.812 206 A HN 0.700 nan 8.150 nan 0.000 0.446 207 S N -1.533 114.173 115.700 0.009 0.000 2.601 207 S HA 0.628 5.098 4.470 -0.000 0.000 0.244 207 S C -0.124 174.487 174.600 0.018 0.000 1.001 207 S CA -0.520 57.687 58.200 0.012 0.000 0.984 207 S CB -0.337 62.869 63.200 0.009 0.000 0.842 207 S HN 0.241 nan 8.310 nan 0.000 0.474 208 L N 1.199 122.433 121.223 0.019 0.000 2.381 208 L HA 0.603 4.943 4.340 -0.000 0.000 0.268 208 L C -0.487 176.404 176.870 0.034 0.000 0.997 208 L CA -0.441 54.414 54.840 0.025 0.000 0.818 208 L CB 2.401 44.470 42.059 0.017 0.000 1.310 208 L HN 0.222 nan 8.230 nan 0.000 0.416 209 E N 2.235 122.463 120.200 0.048 0.000 2.182 209 E HA 0.547 4.896 4.350 -0.000 0.000 0.258 209 E C -1.793 174.849 176.600 0.069 0.000 0.879 209 E CA -0.477 55.961 56.400 0.063 0.000 0.754 209 E CB 2.008 31.758 29.700 0.083 0.000 1.162 209 E HN 0.288 nan 8.360 nan 0.000 0.419 210 V N 2.503 122.450 119.914 0.054 0.000 2.604 210 V HA 0.882 5.002 4.120 -0.000 0.000 0.305 210 V C -0.538 175.570 176.094 0.023 0.000 1.043 210 V CA -0.530 61.799 62.300 0.048 0.000 0.888 210 V CB 1.608 33.438 31.823 0.012 0.000 0.995 210 V HN 0.787 nan 8.190 nan 0.000 0.429 211 A N 3.526 126.370 122.820 0.040 0.000 2.604 211 A HA 0.922 5.242 4.320 -0.000 0.000 0.295 211 A C -1.101 176.477 177.584 -0.010 0.000 1.067 211 A CA -0.461 51.517 52.037 -0.099 0.000 0.683 211 A CB 2.078 20.920 19.000 -0.262 0.000 1.281 211 A HN 1.553 nan 8.150 nan 0.000 0.407 212 V N -0.918 118.915 119.914 -0.136 0.000 2.864 212 V HA 0.788 4.908 4.120 -0.000 0.000 0.314 212 V C -0.563 175.554 176.094 0.038 0.000 1.073 212 V CA -0.859 61.455 62.300 0.023 0.000 0.956 212 V CB 1.770 33.641 31.823 0.080 0.000 1.023 212 V HN 0.777 nan 8.190 nan 0.000 0.435 213 L N 2.516 123.845 121.223 0.176 0.000 2.321 213 L HA 0.435 4.775 4.340 -0.000 0.000 0.272 213 L C -0.436 176.517 176.870 0.138 0.000 1.050 213 L CA -0.196 54.768 54.840 0.206 0.000 0.893 213 L CB 0.773 42.986 42.059 0.256 0.000 1.272 213 L HN 0.810 nan 8.230 nan 0.000 0.435 214 D N 2.440 122.909 120.400 0.115 0.000 2.352 214 D HA 0.170 4.810 4.640 -0.000 0.000 0.245 214 D C 1.017 177.364 176.300 0.078 0.000 1.224 214 D CA -0.043 54.012 54.000 0.093 0.000 0.879 214 D CB 1.765 42.620 40.800 0.092 0.000 1.057 214 D HN 0.516 nan 8.370 nan 0.000 0.491 215 A N 4.383 127.228 122.820 0.040 0.000 2.248 215 A HA -0.132 4.188 4.320 -0.000 0.000 0.210 215 A C 1.760 179.421 177.584 0.128 0.000 1.174 215 A CA 0.497 52.569 52.037 0.058 0.000 0.750 215 A CB -0.372 18.629 19.000 0.001 0.000 0.780 215 A HN 0.682 nan 8.150 nan 0.000 0.478 216 N N -0.160 118.621 118.700 0.135 0.000 2.280 216 N HA 0.025 4.765 4.740 -0.000 0.000 0.192 216 N C -0.127 175.520 175.510 0.229 0.000 1.109 216 N CA -0.080 53.105 53.050 0.225 0.000 0.855 216 N CB 0.164 38.739 38.487 0.146 0.000 0.974 216 N HN 0.466 nan 8.380 nan 0.000 0.482 217 R N 0.868 121.444 120.500 0.127 0.000 2.410 217 R HA 0.199 4.539 4.340 -0.000 0.000 0.288 217 R C -1.617 174.623 176.300 -0.099 0.000 1.051 217 R CA -1.531 54.569 56.100 0.001 0.000 1.021 217 R CB 0.790 31.105 30.300 0.025 0.000 1.032 217 R HN -0.000 nan 8.270 nan 0.000 0.481 218 P HA -0.194 nan 4.420 nan 0.000 0.216 218 P C 0.760 178.003 177.300 -0.096 0.000 1.157 218 P CA 1.615 64.457 63.100 -0.431 0.000 0.880 218 P CB 0.286 31.769 31.700 -0.362 0.000 0.791 219 R N -2.597 117.879 120.500 -0.039 0.000 3.749 219 R HA 0.222 4.562 4.340 -0.000 0.000 0.142 219 R C 0.148 176.463 176.300 0.024 0.000 0.750 219 R CA -0.173 55.939 56.100 0.020 0.000 1.004 219 R CB 0.528 30.829 30.300 0.003 0.000 1.509 219 R HN -0.127 nan 8.270 nan 0.000 0.494 220 R N 1.137 121.645 120.500 0.015 0.000 2.272 220 R HA 0.265 4.605 4.340 -0.000 0.000 0.334 220 R C 0.396 176.750 176.300 0.091 0.000 1.117 220 R CA 0.218 56.345 56.100 0.046 0.000 0.966 220 R CB 1.459 31.782 30.300 0.039 0.000 1.049 220 R HN 0.346 nan 8.270 nan 0.000 0.477 221 A N 4.375 127.269 122.820 0.123 0.000 2.014 221 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 221 A C 0.588 178.289 177.584 0.194 0.000 1.163 221 A CA 0.360 52.483 52.037 0.143 0.000 0.652 221 A CB -0.056 19.028 19.000 0.139 0.000 0.808 221 A HN 0.630 nan 8.150 nan 0.000 0.449 222 F N 0.991 120.998 119.950 0.094 0.000 2.543 222 F HA 0.416 4.942 4.527 -0.001 0.000 0.375 222 F C 0.677 176.532 175.800 0.093 0.000 1.075 222 F CA 0.247 58.317 58.000 0.116 0.000 1.225 222 F CB 0.291 39.359 39.000 0.113 0.000 1.099 222 F HN 0.144 nan 8.300 nan 0.000 0.561 223 R N 5.973 126.219 120.500 -0.424 0.000 2.548 223 R HA 0.379 4.719 4.340 -0.000 0.000 0.280 223 R C -1.140 174.910 176.300 -0.417 0.000 1.061 223 R CA -0.871 55.077 56.100 -0.254 0.000 0.915 223 R CB 1.344 31.589 30.300 -0.091 0.000 1.210 223 R HN 0.728 nan 8.270 nan 0.000 0.442 224 R N 3.938 124.301 120.500 -0.229 0.000 2.349 224 R HA 0.399 4.739 4.340 -0.000 0.000 0.299 224 R C -0.279 175.979 176.300 -0.071 0.000 1.027 224 R CA -0.351 55.661 56.100 -0.147 0.000 0.958 224 R CB 1.069 31.366 30.300 -0.005 0.000 1.047 224 R HN 0.450 nan 8.270 nan 0.000 0.468 225 I N 3.127 123.662 120.570 -0.057 0.000 2.371 225 I HA 0.178 4.348 4.170 -0.000 0.000 0.282 225 I C 0.164 176.274 176.117 -0.012 0.000 1.031 225 I CA -0.324 60.957 61.300 -0.032 0.000 1.180 225 I CB 1.271 39.247 38.000 -0.040 0.000 1.336 225 I HN 0.650 nan 8.210 nan 0.000 0.467 226 T N 1.203 115.756 114.554 -0.002 0.000 2.930 226 T HA 0.787 5.137 4.350 -0.000 0.000 0.290 226 T C 0.824 175.527 174.700 0.006 0.000 1.052 226 T CA -0.081 62.023 62.100 0.008 0.000 1.017 226 T CB 1.890 70.769 68.868 0.019 0.000 1.137 226 T HN 0.781 nan 8.240 nan 0.000 0.511 227 G N 1.475 110.280 108.800 0.007 0.000 2.690 227 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.334 227 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.334 227 G C 1.351 176.252 174.900 0.002 0.000 1.250 227 G CA 1.572 46.675 45.100 0.005 0.000 0.994 227 G HN 1.461 nan 8.290 nan 0.000 0.549 228 S N 0.497 116.198 115.700 0.002 0.000 2.370 228 S HA 0.016 4.486 4.470 -0.000 0.000 0.226 228 S C 2.769 177.368 174.600 -0.002 0.000 1.033 228 S CA 2.345 60.545 58.200 0.000 0.000 1.011 228 S CB -0.673 62.528 63.200 0.002 0.000 0.852 228 S HN 1.759 nan 8.310 nan 0.000 0.457 229 A N 0.590 123.409 122.820 -0.002 0.000 2.014 229 A HA 0.115 4.435 4.320 -0.000 0.000 0.218 229 A C 2.040 179.618 177.584 -0.010 0.000 1.163 229 A CA 1.272 53.306 52.037 -0.005 0.000 0.652 229 A CB -0.549 18.449 19.000 -0.004 0.000 0.808 229 A HN 0.556 nan 8.150 nan 0.000 0.449 230 L N -0.950 120.268 121.223 -0.009 0.000 2.240 230 L HA 0.009 4.349 4.340 -0.000 0.000 0.211 230 L C 2.229 179.091 176.870 -0.013 0.000 1.106 230 L CA 2.066 56.898 54.840 -0.013 0.000 0.793 230 L CB -0.493 41.561 42.059 -0.009 0.000 0.927 230 L HN 0.394 nan 8.230 nan 0.000 0.446 231 Q N -0.159 119.636 119.800 -0.009 0.000 2.167 231 Q HA -0.048 4.292 4.340 -0.000 0.000 0.202 231 Q C 2.113 178.107 176.000 -0.010 0.000 0.970 231 Q CA 1.727 57.525 55.803 -0.008 0.000 0.855 231 Q CB -0.240 28.495 28.738 -0.005 0.000 0.911 231 Q HN 0.587 nan 8.270 nan 0.000 0.438 232 A N -0.383 122.431 122.820 -0.010 0.000 1.929 232 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 232 A C 1.704 179.279 177.584 -0.015 0.000 1.176 232 A CA 0.989 53.020 52.037 -0.010 0.000 0.628 232 A CB -0.355 18.640 19.000 -0.008 0.000 0.816 232 A HN 0.407 nan 8.150 nan 0.000 0.444 233 L N -0.625 120.586 121.223 -0.020 0.000 2.592 233 L HA 0.187 4.527 4.340 -0.000 0.000 0.227 233 L C 0.670 177.521 176.870 -0.031 0.000 1.127 233 L CA -0.451 54.372 54.840 -0.028 0.000 0.884 233 L CB -0.366 41.670 42.059 -0.037 0.000 1.065 233 L HN 0.251 nan 8.230 nan 0.000 0.457 234 L N 0.000 121.209 121.223 -0.024 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 234 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502