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_W DATA FIRST_RESID 7 DATA SEQUENCE ISPEQAMRER SELARKGIAR AKSVVALAYA GGVLFVAENP SRSLQKISEL DATA SEQUENCE YDRVGFAAAG KFNEFDNLRR GGIQFADTRG YAYDRRDVTG RQLANVYAQT DATA SEQUENCE LGTIFTEQAK PYEVELCVAE VAHYGETKRP ELYRITYDGS IADEPHFVVM DATA SEQUENCE GGTTEPIANA LKESYAENAS LTDALRIAVA ALRAGXXXXX XXXXXXLGVA DATA SEQUENCE SLEVAVLDAN RPRRAFRRIT GSALQALL 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 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.115 176.117 -0.004 0.000 1.063 7 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 7 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 8 S N 3.747 119.446 115.700 -0.002 0.000 2.488 8 S HA 0.300 4.770 4.470 0.001 0.000 0.278 8 S C -1.777 172.825 174.600 0.003 0.000 1.259 8 S CA -0.821 57.381 58.200 0.002 0.000 1.061 8 S CB 0.777 63.980 63.200 0.004 0.000 0.910 8 S HN 0.355 nan 8.310 nan 0.000 0.491 9 P HA 0.042 nan 4.420 nan 0.000 0.230 9 P C 0.832 178.145 177.300 0.022 0.000 1.158 9 P CA 0.541 63.648 63.100 0.012 0.000 0.769 9 P CB 0.235 31.944 31.700 0.015 0.000 0.807 10 E N -0.832 119.381 120.200 0.022 0.000 2.290 10 E HA -0.093 4.257 4.350 0.001 0.000 0.197 10 E C 1.853 178.472 176.600 0.031 0.000 0.948 10 E CA 0.235 56.653 56.400 0.031 0.000 0.895 10 E CB 0.216 29.933 29.700 0.028 0.000 0.865 10 E HN -0.007 nan 8.360 nan 0.000 0.486 11 Q N 0.606 120.418 119.800 0.019 0.000 2.123 11 Q HA 0.005 4.346 4.340 0.001 0.000 0.199 11 Q C 1.764 177.770 176.000 0.010 0.000 0.966 11 Q CA 1.627 57.440 55.803 0.016 0.000 0.845 11 Q CB -0.135 28.608 28.738 0.009 0.000 0.907 11 Q HN 0.249 nan 8.270 nan 0.000 0.439 12 A N 0.019 122.838 122.820 -0.001 0.000 1.898 12 A HA -0.149 4.172 4.320 0.001 0.000 0.216 12 A C 2.046 179.612 177.584 -0.031 0.000 1.181 12 A CA 1.523 53.544 52.037 -0.026 0.000 0.620 12 A CB -0.506 18.470 19.000 -0.039 0.000 0.819 12 A HN 0.415 nan 8.150 nan 0.000 0.442 13 M N -1.057 118.551 119.600 0.014 0.000 2.159 13 M HA -0.092 4.388 4.480 0.001 0.000 0.263 13 M C 2.276 178.666 176.300 0.149 0.000 1.063 13 M CA 1.398 56.752 55.300 0.090 0.000 1.110 13 M CB -0.804 31.875 32.600 0.131 0.000 1.374 13 M HN 0.456 nan 8.290 nan 0.000 0.411 14 R N -0.181 120.377 120.500 0.096 0.000 2.075 14 R HA -0.076 4.264 4.340 0.001 0.000 0.226 14 R C 1.900 178.244 176.300 0.074 0.000 1.114 14 R CA 0.967 57.125 56.100 0.097 0.000 0.972 14 R CB 0.103 30.441 30.300 0.064 0.000 0.869 14 R HN 0.445 nan 8.270 nan 0.000 0.437 15 E N -0.258 119.963 120.200 0.036 0.000 2.152 15 E HA -0.152 4.198 4.350 0.001 0.000 0.192 15 E C 2.069 178.668 176.600 -0.001 0.000 0.983 15 E CA 0.787 57.194 56.400 0.011 0.000 0.818 15 E CB 0.127 29.823 29.700 -0.006 0.000 0.758 15 E HN 0.245 nan 8.360 nan 0.000 0.467 16 R N 0.208 120.697 120.500 -0.018 0.000 2.073 16 R HA -0.031 4.309 4.340 0.001 0.000 0.229 16 R C 2.579 178.933 176.300 0.090 0.000 1.120 16 R CA 1.051 57.112 56.100 -0.065 0.000 0.967 16 R CB -0.254 29.841 30.300 -0.342 0.000 0.862 16 R HN -0.028 nan 8.270 nan 0.000 0.436 17 S N 0.450 116.298 115.700 0.247 0.000 2.399 17 S HA -0.163 4.308 4.470 0.001 0.000 0.231 17 S C 1.732 176.330 174.600 -0.003 0.000 1.022 17 S CA 1.377 59.760 58.200 0.305 0.000 0.983 17 S CB 0.003 63.453 63.200 0.416 0.000 0.803 17 S HN 0.189 nan 8.310 nan 0.000 0.480 18 E N 0.989 121.199 120.200 0.017 0.000 2.076 18 E HA 0.074 4.424 4.350 0.001 0.000 0.190 18 E C 1.932 178.495 176.600 -0.061 0.000 0.979 18 E CA 0.637 57.025 56.400 -0.020 0.000 0.807 18 E CB -0.406 29.298 29.700 0.007 0.000 0.761 18 E HN 0.502 nan 8.360 nan 0.000 0.454 19 L N -0.362 120.830 121.223 -0.051 0.000 2.042 19 L HA -0.189 4.151 4.340 0.001 0.000 0.210 19 L C 2.107 178.925 176.870 -0.087 0.000 1.076 19 L CA 1.576 56.386 54.840 -0.050 0.000 0.749 19 L CB -0.257 41.783 42.059 -0.031 0.000 0.893 19 L HN 0.232 nan 8.230 nan 0.000 0.432 20 A N -0.547 122.171 122.820 -0.169 0.000 1.897 20 A HA -0.203 4.117 4.320 0.001 0.000 0.215 20 A C 2.401 179.773 177.584 -0.354 0.000 1.181 20 A CA 1.320 53.189 52.037 -0.281 0.000 0.620 20 A CB -0.550 18.163 19.000 -0.479 0.000 0.821 20 A HN 0.406 nan 8.150 nan 0.000 0.443 21 R N -0.010 120.231 120.500 -0.432 0.000 2.096 21 R HA -0.110 4.230 4.340 0.001 0.000 0.235 21 R C 1.924 178.171 176.300 -0.088 0.000 1.127 21 R CA 1.672 57.633 56.100 -0.233 0.000 0.968 21 R CB -0.180 30.042 30.300 -0.130 0.000 0.861 21 R HN 0.494 nan 8.270 nan 0.000 0.440 22 K N -1.096 119.259 120.400 -0.075 0.000 2.155 22 K HA -0.028 4.293 4.320 0.001 0.000 0.203 22 K C 1.953 178.541 176.600 -0.019 0.000 1.052 22 K CA 1.124 57.391 56.287 -0.032 0.000 0.948 22 K CB -0.073 32.412 32.500 -0.025 0.000 0.728 22 K HN 0.296 nan 8.250 nan 0.000 0.448 23 G N 1.198 109.981 108.800 -0.029 0.000 2.421 23 G HA2 -0.176 3.784 3.960 0.001 0.000 0.217 23 G HA3 -0.176 3.784 3.960 0.001 0.000 0.217 23 G C 1.455 176.367 174.900 0.019 0.000 1.143 23 G CA 0.414 45.512 45.100 -0.003 0.000 0.784 23 G HN 0.119 nan 8.290 nan 0.000 0.541 24 I N 1.130 121.707 120.570 0.012 0.000 2.406 24 I HA -0.015 4.156 4.170 0.001 0.000 0.249 24 I C 3.143 179.281 176.117 0.036 0.000 1.122 24 I CA 0.777 62.100 61.300 0.039 0.000 1.431 24 I CB -0.056 37.974 38.000 0.050 0.000 1.087 24 I HN 0.200 nan 8.210 nan 0.000 0.424 25 A N 0.698 123.531 122.820 0.022 0.000 2.015 25 A HA -0.128 4.192 4.320 0.001 0.000 0.219 25 A C 2.310 179.908 177.584 0.024 0.000 1.163 25 A CA 1.263 53.314 52.037 0.023 0.000 0.646 25 A CB -0.441 18.569 19.000 0.015 0.000 0.806 25 A HN 0.302 nan 8.150 nan 0.000 0.448 26 R N -0.824 119.691 120.500 0.024 0.000 2.276 26 R HA 0.295 4.635 4.340 0.001 0.000 0.196 26 R C 0.805 177.126 176.300 0.036 0.000 0.961 26 R CA 0.428 56.543 56.100 0.025 0.000 1.024 26 R CB -0.022 30.290 30.300 0.020 0.000 0.940 26 R HN 0.481 nan 8.270 nan 0.000 0.480 27 A N 0.930 123.779 122.820 0.048 0.000 2.264 27 A HA 0.355 4.675 4.320 0.001 0.000 0.304 27 A C -0.410 177.208 177.584 0.058 0.000 1.100 27 A CA -0.533 51.545 52.037 0.067 0.000 0.839 27 A CB 0.584 19.645 19.000 0.101 0.000 1.121 27 A HN 0.086 nan 8.150 nan 0.000 0.496 28 K N 0.416 120.855 120.400 0.066 0.000 2.276 28 K HA 0.339 4.660 4.320 0.001 0.000 0.259 28 K C -0.053 176.573 176.600 0.042 0.000 1.001 28 K CA 0.085 56.403 56.287 0.052 0.000 0.927 28 K CB 0.478 33.011 32.500 0.056 0.000 0.969 28 K HN 0.621 nan 8.250 nan 0.000 0.490 29 S N 0.596 116.315 115.700 0.031 0.000 2.616 29 S HA 0.419 4.889 4.470 0.001 0.000 0.277 29 S C -0.660 173.953 174.600 0.021 0.000 1.234 29 S CA -0.952 57.261 58.200 0.023 0.000 1.028 29 S CB 1.260 64.472 63.200 0.020 0.000 0.988 29 S HN 0.273 nan 8.310 nan 0.000 0.522 30 V N 2.411 122.334 119.914 0.014 0.000 2.760 30 V HA 0.642 4.762 4.120 0.001 0.000 0.309 30 V C -0.506 175.611 176.094 0.039 0.000 1.077 30 V CA -0.873 61.442 62.300 0.025 0.000 0.910 30 V CB 1.657 33.476 31.823 -0.007 0.000 1.008 30 V HN 0.767 nan 8.190 nan 0.000 0.424 31 V N 0.850 120.799 119.914 0.059 0.000 2.735 31 V HA 1.054 5.174 4.120 0.001 0.000 0.310 31 V C -0.154 175.976 176.094 0.059 0.000 1.061 31 V CA -0.854 61.478 62.300 0.055 0.000 0.913 31 V CB 1.706 33.544 31.823 0.026 0.000 1.005 31 V HN 1.303 nan 8.190 nan 0.000 0.428 32 A N 5.342 128.176 122.820 0.024 0.000 2.353 32 A HA 0.946 5.266 4.320 0.001 0.000 0.299 32 A C -0.960 176.601 177.584 -0.039 0.000 1.089 32 A CA -0.585 51.381 52.037 -0.119 0.000 0.736 32 A CB 1.265 20.155 19.000 -0.184 0.000 1.195 32 A HN 1.894 nan 8.150 nan 0.000 0.447 33 L N 0.038 121.242 121.223 -0.031 0.000 2.409 33 L HA 0.991 5.332 4.340 0.001 0.000 0.262 33 L C 0.065 177.032 176.870 0.162 0.000 0.992 33 L CA -0.863 54.056 54.840 0.131 0.000 0.817 33 L CB 1.359 43.569 42.059 0.252 0.000 1.350 33 L HN 0.822 nan 8.230 nan 0.000 0.411 34 A N 1.370 124.332 122.820 0.238 0.000 2.386 34 A HA 0.706 5.026 4.320 0.001 0.000 0.248 34 A C -0.766 176.998 177.584 0.301 0.000 1.082 34 A CA 0.229 52.393 52.037 0.211 0.000 0.789 34 A CB 0.062 19.177 19.000 0.193 0.000 1.025 34 A HN 1.202 nan 8.150 nan 0.000 0.490 35 Y N -2.867 117.469 120.300 0.060 0.000 2.744 35 Y HA 0.616 5.167 4.550 0.000 0.000 0.330 35 Y C 0.869 176.775 175.900 0.010 0.000 1.263 35 Y CA -0.397 57.711 58.100 0.014 0.000 1.065 35 Y CB 0.803 39.259 38.460 -0.006 0.000 1.306 35 Y HN 0.717 nan 8.280 nan 0.000 0.459 36 A N 0.801 123.628 122.820 0.013 0.000 1.940 36 A HA 0.035 4.356 4.320 0.001 0.000 0.219 36 A C 1.841 179.257 177.584 -0.280 0.000 1.176 36 A CA 1.982 53.967 52.037 -0.088 0.000 0.631 36 A CB -1.571 17.448 19.000 0.033 0.000 0.814 36 A HN 1.282 nan 8.150 nan 0.000 0.446 37 G N -2.406 106.054 108.800 -0.567 0.000 3.042 37 G HA2 0.454 4.415 3.960 0.001 0.000 0.212 37 G HA3 0.454 4.415 3.960 0.001 0.000 0.212 37 G C 0.681 175.171 174.900 -0.685 0.000 1.166 37 G CA 0.803 45.625 45.100 -0.464 0.000 0.767 37 G HN 1.391 nan 8.290 nan 0.000 0.546 38 G N -1.352 106.774 108.800 -1.123 0.000 2.384 38 G HA2 0.236 4.197 3.960 0.001 0.000 0.150 38 G HA3 0.236 4.197 3.960 0.001 0.000 0.150 38 G C -1.559 173.091 174.900 -0.418 0.000 1.269 38 G CA 0.031 44.806 45.100 -0.542 0.000 1.094 38 G HN 0.535 nan 8.290 nan 0.000 0.467 39 V N 0.648 120.550 119.914 -0.021 0.000 2.769 39 V HA 0.792 4.913 4.120 0.001 0.000 0.312 39 V C -0.772 175.433 176.094 0.186 0.000 1.061 39 V CA -0.621 61.718 62.300 0.064 0.000 0.931 39 V CB 1.654 33.420 31.823 -0.095 0.000 1.010 39 V HN 0.923 nan 8.190 nan 0.000 0.433 40 L N 4.216 125.473 121.223 0.056 0.000 2.362 40 L HA 0.699 5.039 4.340 0.001 0.000 0.275 40 L C -1.374 175.392 176.870 -0.173 0.000 0.998 40 L CA 0.114 54.948 54.840 -0.010 0.000 0.820 40 L CB 1.468 43.490 42.059 -0.062 0.000 1.270 40 L HN 0.467 nan 8.230 nan 0.000 0.415 41 F N 4.604 124.593 119.950 0.065 0.000 2.444 41 F HA 0.662 5.189 4.527 0.000 0.000 0.342 41 F C -0.235 175.583 175.800 0.030 0.000 1.121 41 F CA -0.682 57.355 58.000 0.062 0.000 0.997 41 F CB 1.975 41.033 39.000 0.097 0.000 1.130 41 F HN 0.092 nan 8.300 nan 0.000 0.454 42 V N 3.139 123.166 119.914 0.188 0.000 2.531 42 V HA 0.858 4.978 4.120 0.001 0.000 0.301 42 V C -0.521 175.632 176.094 0.098 0.000 1.034 42 V CA -0.717 61.648 62.300 0.109 0.000 0.865 42 V CB 1.470 33.322 31.823 0.049 0.000 0.995 42 V HN 0.891 nan 8.190 nan 0.000 0.424 43 A N 3.309 126.180 122.820 0.085 0.000 2.435 43 A HA 0.761 5.081 4.320 0.001 0.000 0.304 43 A C -0.591 177.026 177.584 0.054 0.000 1.064 43 A CA -0.651 51.426 52.037 0.067 0.000 0.727 43 A CB 1.573 20.615 19.000 0.071 0.000 1.284 43 A HN 0.795 nan 8.150 nan 0.000 0.415 44 E N 1.219 121.447 120.200 0.046 0.000 1.996 44 E HA 0.299 4.650 4.350 0.001 0.000 0.280 44 E C -1.028 175.602 176.600 0.050 0.000 1.092 44 E CA -0.146 56.278 56.400 0.040 0.000 0.862 44 E CB 0.214 29.933 29.700 0.032 0.000 1.066 44 E HN 0.504 nan 8.360 nan 0.000 0.396 45 N N 5.532 124.261 118.700 0.049 0.000 2.571 45 N HA 0.204 4.944 4.740 0.001 0.000 0.286 45 N C -2.220 173.311 175.510 0.034 0.000 1.138 45 N CA -1.589 51.493 53.050 0.053 0.000 0.859 45 N CB 1.620 40.153 38.487 0.077 0.000 1.414 45 N HN 0.205 nan 8.380 nan 0.000 0.529 46 P HA -0.032 nan 4.420 nan 0.000 0.225 46 P C 0.278 177.578 177.300 0.000 0.000 1.156 46 P CA 0.372 63.478 63.100 0.009 0.000 0.787 46 P CB 0.342 32.045 31.700 0.005 0.000 0.802 47 S N 0.006 115.702 115.700 -0.007 0.000 2.564 47 S HA 0.129 4.599 4.470 0.001 0.000 0.278 47 S C 1.181 175.775 174.600 -0.010 0.000 1.333 47 S CA -0.448 57.736 58.200 -0.027 0.000 1.048 47 S CB 0.512 63.671 63.200 -0.068 0.000 0.900 47 S HN -0.025 nan 8.310 nan 0.000 0.505 48 R N 2.228 122.720 120.500 -0.014 0.000 2.290 48 R HA 0.215 4.556 4.340 0.001 0.000 0.197 48 R C 1.353 177.654 176.300 0.003 0.000 0.913 48 R CA 0.531 56.633 56.100 0.002 0.000 1.040 48 R CB 0.035 30.336 30.300 0.001 0.000 0.992 48 R HN 0.625 nan 8.270 nan 0.000 0.500 49 S N -0.099 115.587 115.700 -0.024 0.000 2.591 49 S HA 0.232 4.702 4.470 0.001 0.000 0.235 49 S C 0.310 174.885 174.600 -0.042 0.000 1.074 49 S CA -0.162 58.021 58.200 -0.029 0.000 0.925 49 S CB 0.413 63.581 63.200 -0.053 0.000 0.818 49 S HN 0.111 nan 8.310 nan 0.000 0.535 50 L N 3.989 125.128 121.223 -0.139 0.000 2.363 50 L HA 0.256 4.597 4.340 0.001 0.000 0.286 50 L C -0.143 176.762 176.870 0.058 0.000 1.106 50 L CA -0.315 54.362 54.840 -0.272 0.000 0.859 50 L CB 0.134 41.734 42.059 -0.765 0.000 1.223 50 L HN 0.191 nan 8.230 nan 0.000 0.446 51 Q N 3.564 123.536 119.800 0.286 0.000 2.288 51 Q HA 0.182 4.523 4.340 0.001 0.000 0.254 51 Q C 0.148 176.466 176.000 0.531 0.000 0.932 51 Q CA -0.107 55.900 55.803 0.341 0.000 0.902 51 Q CB 1.888 30.789 28.738 0.272 0.000 1.203 51 Q HN 0.546 nan 8.270 nan 0.000 0.415 52 K N 1.147 121.767 120.400 0.368 0.000 2.367 52 K HA 0.299 4.620 4.320 0.001 0.000 0.195 52 K C 0.355 177.007 176.600 0.088 0.000 1.060 52 K CA 0.332 56.779 56.287 0.267 0.000 1.022 52 K CB 0.771 33.349 32.500 0.130 0.000 0.894 52 K HN 0.457 nan 8.250 nan 0.000 0.540 53 I N 0.305 120.956 120.570 0.134 0.000 2.474 53 I HA 0.221 4.391 4.170 0.001 0.000 0.294 53 I C -0.421 175.778 176.117 0.137 0.000 1.005 53 I CA -0.657 60.672 61.300 0.048 0.000 1.113 53 I CB 2.126 40.148 38.000 0.036 0.000 1.289 53 I HN -0.152 nan 8.210 nan 0.000 0.436 54 S N 3.543 119.238 115.700 -0.008 0.000 2.588 54 S HA 0.303 4.773 4.470 0.001 0.000 0.269 54 S C -1.375 172.727 174.600 -0.829 0.000 1.157 54 S CA -0.722 57.269 58.200 -0.347 0.000 0.824 54 S CB 1.723 64.849 63.200 -0.123 0.000 1.126 54 S HN 0.673 nan 8.310 nan 0.000 0.464 55 E N 1.670 121.148 120.200 -1.205 0.000 2.313 55 E HA 0.383 4.734 4.350 0.001 0.000 0.276 55 E C 0.117 176.541 176.600 -0.294 0.000 1.031 55 E CA -0.279 55.607 56.400 -0.857 0.000 0.857 55 E CB 0.683 29.971 29.700 -0.686 0.000 1.040 55 E HN 0.630 nan 8.360 nan 0.000 0.408 56 L N 3.510 124.691 121.223 -0.071 0.000 2.435 56 L HA 0.257 4.597 4.340 0.001 0.000 0.195 56 L C 0.039 177.024 176.870 0.191 0.000 1.072 56 L CA 0.057 54.934 54.840 0.061 0.000 0.833 56 L CB 0.406 42.562 42.059 0.162 0.000 1.081 56 L HN 0.600 nan 8.230 nan 0.000 0.485 57 Y N -0.977 119.337 120.300 0.024 0.000 2.900 57 Y HA 0.131 4.681 4.550 0.001 0.000 0.318 57 Y C 0.452 176.389 175.900 0.061 0.000 1.457 57 Y CA -1.009 57.116 58.100 0.042 0.000 1.082 57 Y CB 0.562 39.059 38.460 0.062 0.000 1.419 57 Y HN -0.089 nan 8.280 nan 0.000 0.459 58 D N 0.340 120.663 120.400 -0.129 0.000 2.230 58 D HA -0.195 4.445 4.640 0.001 0.000 0.189 58 D C 1.122 177.466 176.300 0.073 0.000 1.006 58 D CA 1.977 55.953 54.000 -0.040 0.000 0.853 58 D CB 0.098 40.900 40.800 0.002 0.000 0.959 58 D HN 0.322 nan 8.370 nan 0.000 0.449 59 R N -0.282 120.278 120.500 0.101 0.000 2.509 59 R HA 0.266 4.607 4.340 0.001 0.000 0.300 59 R C -0.330 176.063 176.300 0.156 0.000 0.985 59 R CA -0.125 56.014 56.100 0.066 0.000 1.092 59 R CB 0.506 30.730 30.300 -0.128 0.000 1.237 59 R HN 0.069 nan 8.270 nan 0.000 0.546 60 V N 0.205 120.248 119.914 0.216 0.000 2.513 60 V HA 0.741 4.861 4.120 0.001 0.000 0.299 60 V C 0.544 176.802 176.094 0.274 0.000 1.035 60 V CA -0.937 61.516 62.300 0.254 0.000 0.889 60 V CB 1.861 33.833 31.823 0.248 0.000 0.988 60 V HN 0.271 nan 8.190 nan 0.000 0.440 61 G N 2.238 111.251 108.800 0.354 0.000 2.537 61 G HA2 0.753 4.714 3.960 0.001 0.000 0.308 61 G HA3 0.753 4.714 3.960 0.001 0.000 0.308 61 G C -1.839 173.256 174.900 0.325 0.000 1.237 61 G CA -0.534 44.766 45.100 0.334 0.000 0.968 61 G HN 0.511 nan 8.290 nan 0.000 0.481 62 F N 0.427 120.308 119.950 -0.116 0.000 2.576 62 F HA 0.775 5.302 4.527 0.001 0.000 0.313 62 F C -0.303 175.312 175.800 -0.309 0.000 1.078 62 F CA -0.709 57.227 58.000 -0.107 0.000 0.921 62 F CB 2.358 41.313 39.000 -0.076 0.000 1.232 62 F HN 0.791 nan 8.300 nan 0.000 0.459 63 A N 3.601 125.967 122.820 -0.757 0.000 2.517 63 A HA 0.931 5.251 4.320 0.001 0.000 0.297 63 A C -1.868 175.186 177.584 -0.884 0.000 1.050 63 A CA -0.063 51.623 52.037 -0.585 0.000 0.694 63 A CB 1.154 20.113 19.000 -0.068 0.000 1.277 63 A HN 1.642 nan 8.150 nan 0.000 0.400 64 A N 0.488 122.812 122.820 -0.827 0.000 2.587 64 A HA 1.026 5.346 4.320 0.001 0.000 0.293 64 A C -0.487 176.600 177.584 -0.829 0.000 1.087 64 A CA -0.055 51.426 52.037 -0.927 0.000 0.692 64 A CB 1.475 19.738 19.000 -1.228 0.000 1.291 64 A HN 2.603 nan 8.150 nan 0.000 0.407 65 A N -0.131 122.363 122.820 -0.545 0.000 2.449 65 A HA 1.001 5.321 4.320 0.001 0.000 0.302 65 A C 0.254 177.830 177.584 -0.014 0.000 1.048 65 A CA 0.277 52.175 52.037 -0.231 0.000 0.708 65 A CB 1.207 20.150 19.000 -0.096 0.000 1.274 65 A HN 2.859 nan 8.150 nan 0.000 0.410 66 G N 0.682 109.612 108.800 0.218 0.000 2.236 66 G HA2 0.167 4.127 3.960 0.001 0.000 0.231 66 G HA3 0.167 4.127 3.960 0.001 0.000 0.231 66 G C -0.652 174.475 174.900 0.378 0.000 1.334 66 G CA -0.361 44.905 45.100 0.276 0.000 1.137 66 G HN 0.846 nan 8.290 nan 0.000 0.482 67 K N 0.425 120.953 120.400 0.213 0.000 2.349 67 K HA 0.436 4.756 4.320 0.001 0.000 0.288 67 K C 1.206 177.677 176.600 -0.214 0.000 1.058 67 K CA -0.319 55.992 56.287 0.039 0.000 0.953 67 K CB 0.278 32.751 32.500 -0.046 0.000 0.997 67 K HN 0.409 nan 8.250 nan 0.000 0.477 68 F N 5.091 124.747 119.950 -0.490 0.000 2.043 68 F HA -0.345 4.182 4.527 0.000 0.000 0.297 68 F C 1.689 177.003 175.800 -0.809 0.000 1.121 68 F CA 2.684 60.070 58.000 -1.023 0.000 1.199 68 F CB -0.393 38.291 39.000 -0.527 0.000 0.968 68 F HN 0.847 nan 8.300 nan 0.000 0.478 69 N N -0.573 117.885 118.700 -0.404 0.000 2.258 69 N HA -0.230 4.511 4.740 0.001 0.000 0.187 69 N C 1.448 176.687 175.510 -0.453 0.000 1.012 69 N CA 1.820 54.650 53.050 -0.366 0.000 0.870 69 N CB -0.632 37.767 38.487 -0.146 0.000 0.977 69 N HN 0.542 nan 8.380 nan 0.000 0.434 70 E N -0.234 119.654 120.200 -0.521 0.000 2.076 70 E HA -0.086 4.265 4.350 0.001 0.000 0.190 70 E C 1.472 177.922 176.600 -0.250 0.000 0.979 70 E CA 1.100 57.122 56.400 -0.630 0.000 0.807 70 E CB -0.178 28.972 29.700 -0.918 0.000 0.761 70 E HN 0.698 nan 8.360 nan 0.000 0.454 71 F N 0.567 120.398 119.950 -0.199 0.000 2.512 71 F HA 0.158 4.685 4.527 0.000 0.000 0.296 71 F C 1.571 177.307 175.800 -0.107 0.000 1.110 71 F CA 0.608 58.584 58.000 -0.041 0.000 1.446 71 F CB -0.378 38.648 39.000 0.042 0.000 1.092 71 F HN -0.156 nan 8.300 nan 0.000 0.554 72 D N 0.772 120.917 120.400 -0.425 0.000 2.183 72 D HA -0.183 4.457 4.640 0.001 0.000 0.203 72 D C 1.970 178.149 176.300 -0.201 0.000 0.969 72 D CA 1.217 54.960 54.000 -0.428 0.000 0.842 72 D CB -0.251 39.981 40.800 -0.945 0.000 0.957 72 D HN 0.267 nan 8.370 nan 0.000 0.484 73 N N -0.592 118.020 118.700 -0.146 0.000 2.166 73 N HA -0.071 4.669 4.740 0.001 0.000 0.186 73 N C 1.663 177.219 175.510 0.077 0.000 1.019 73 N CA 0.931 53.975 53.050 -0.010 0.000 0.856 73 N CB -0.074 38.449 38.487 0.060 0.000 0.993 73 N HN 0.219 nan 8.380 nan 0.000 0.426 74 L N -0.323 120.987 121.223 0.145 0.000 2.179 74 L HA 0.020 4.360 4.340 0.001 0.000 0.208 74 L C 2.586 179.514 176.870 0.096 0.000 1.096 74 L CA 0.543 55.521 54.840 0.230 0.000 0.779 74 L CB -0.343 41.889 42.059 0.287 0.000 0.922 74 L HN 0.225 nan 8.230 nan 0.000 0.443 75 R N 0.546 120.921 120.500 -0.209 0.000 2.075 75 R HA -0.132 4.209 4.340 0.001 0.000 0.232 75 R C 2.454 178.601 176.300 -0.254 0.000 1.126 75 R CA 1.288 57.016 56.100 -0.621 0.000 0.963 75 R CB -0.006 29.911 30.300 -0.639 0.000 0.858 75 R HN 0.262 nan 8.270 nan 0.000 0.435 76 R N -0.750 119.675 120.500 -0.126 0.000 2.075 76 R HA -0.057 4.283 4.340 0.001 0.000 0.232 76 R C 2.347 178.639 176.300 -0.013 0.000 1.126 76 R CA 1.347 57.410 56.100 -0.061 0.000 0.963 76 R CB -0.467 29.809 30.300 -0.040 0.000 0.858 76 R HN 0.367 nan 8.270 nan 0.000 0.435 77 G N -0.101 108.713 108.800 0.023 0.000 2.422 77 G HA2 -0.186 3.774 3.960 0.001 0.000 0.218 77 G HA3 -0.186 3.774 3.960 0.001 0.000 0.218 77 G C 1.411 176.331 174.900 0.033 0.000 1.140 77 G CA 0.776 45.903 45.100 0.046 0.000 0.775 77 G HN 0.454 nan 8.290 nan 0.000 0.545 78 G N 0.881 109.692 108.800 0.019 0.000 2.403 78 G HA2 -0.070 3.890 3.960 0.001 0.000 0.216 78 G HA3 -0.070 3.890 3.960 0.001 0.000 0.216 78 G C 1.720 176.639 174.900 0.031 0.000 1.154 78 G CA 0.532 45.598 45.100 -0.057 0.000 0.784 78 G HN 0.426 nan 8.290 nan 0.000 0.538 79 I N 0.129 120.707 120.570 0.012 0.000 2.315 79 I HA -0.142 4.029 4.170 0.001 0.000 0.248 79 I C 2.781 178.932 176.117 0.056 0.000 1.117 79 I CA 1.094 62.415 61.300 0.036 0.000 1.404 79 I CB -0.013 37.980 38.000 -0.012 0.000 1.071 79 I HN 0.163 nan 8.210 nan 0.000 0.419 80 Q N 0.666 120.494 119.800 0.046 0.000 2.119 80 Q HA -0.222 4.118 4.340 0.001 0.000 0.201 80 Q C 1.984 178.015 176.000 0.052 0.000 0.972 80 Q CA 1.833 57.661 55.803 0.042 0.000 0.847 80 Q CB -0.368 28.395 28.738 0.041 0.000 0.903 80 Q HN 0.494 nan 8.270 nan 0.000 0.433 81 F N -0.032 119.879 119.950 -0.064 0.000 2.128 81 F HA 0.031 4.559 4.527 0.001 0.000 0.295 81 F C 1.930 177.675 175.800 -0.091 0.000 1.100 81 F CA 1.383 59.333 58.000 -0.085 0.000 1.260 81 F CB -0.673 38.238 39.000 -0.148 0.000 1.009 81 F HN 0.118 nan 8.300 nan 0.000 0.476 82 A N 0.147 122.952 122.820 -0.025 0.000 1.883 82 A HA -0.231 4.089 4.320 0.001 0.000 0.217 82 A C 1.923 179.365 177.584 -0.237 0.000 1.186 82 A CA 2.223 54.139 52.037 -0.202 0.000 0.624 82 A CB -1.107 17.868 19.000 -0.041 0.000 0.822 82 A HN 0.459 nan 8.150 nan 0.000 0.444 83 D N -0.997 119.417 120.400 0.023 0.000 2.178 83 D HA -0.051 4.589 4.640 0.001 0.000 0.202 83 D C 1.994 178.321 176.300 0.045 0.000 0.974 83 D CA 1.636 55.720 54.000 0.140 0.000 0.841 83 D CB -0.487 40.386 40.800 0.122 0.000 0.953 83 D HN 0.411 nan 8.370 nan 0.000 0.478 84 T N 0.726 115.239 114.554 -0.068 0.000 2.812 84 T HA -0.060 4.290 4.350 0.001 0.000 0.264 84 T C 1.932 176.585 174.700 -0.077 0.000 1.042 84 T CA 0.637 62.699 62.100 -0.063 0.000 1.140 84 T CB 0.210 69.005 68.868 -0.121 0.000 0.870 84 T HN 0.020 nan 8.240 nan 0.000 0.445 85 R N 0.845 121.188 120.500 -0.261 0.000 2.066 85 R HA 0.040 4.380 4.340 0.001 0.000 0.232 85 R C 2.815 179.113 176.300 -0.004 0.000 1.131 85 R CA 1.434 57.425 56.100 -0.181 0.000 0.955 85 R CB -1.271 28.748 30.300 -0.468 0.000 0.851 85 R HN 0.479 nan 8.270 nan 0.000 0.432 86 G N -0.567 108.190 108.800 -0.072 0.000 2.443 86 G HA2 -0.289 3.671 3.960 0.001 0.000 0.219 86 G HA3 -0.289 3.671 3.960 0.001 0.000 0.219 86 G C 1.343 176.339 174.900 0.160 0.000 1.131 86 G CA 0.390 45.532 45.100 0.071 0.000 0.775 86 G HN 0.348 nan 8.290 nan 0.000 0.547 87 Y N 1.480 121.788 120.300 0.014 0.000 2.314 87 Y HA 0.341 4.891 4.550 0.000 0.000 0.294 87 Y C 2.739 178.592 175.900 -0.078 0.000 1.119 87 Y CA 0.795 58.888 58.100 -0.011 0.000 1.179 87 Y CB -0.136 38.313 38.460 -0.019 0.000 1.025 87 Y HN 0.193 nan 8.280 nan 0.000 0.541 88 A N -1.314 121.416 122.820 -0.150 0.000 2.016 88 A HA 0.015 4.335 4.320 0.001 0.000 0.217 88 A C 0.913 178.084 177.584 -0.689 0.000 1.162 88 A CA 1.265 53.048 52.037 -0.423 0.000 0.662 88 A CB -0.555 18.222 19.000 -0.372 0.000 0.812 88 A HN 0.559 nan 8.150 nan 0.000 0.450 89 Y N -0.349 119.875 120.300 -0.127 0.000 2.797 89 Y HA 0.395 4.946 4.550 0.001 0.000 0.120 89 Y C -0.138 175.713 175.900 -0.081 0.000 0.876 89 Y CA -0.110 57.930 58.100 -0.100 0.000 1.835 89 Y CB 0.113 38.521 38.460 -0.086 0.000 1.190 89 Y HN 0.359 nan 8.280 nan 0.000 0.295 90 D N -1.904 118.584 120.400 0.147 0.000 2.596 90 D HA 0.344 4.984 4.640 0.001 0.000 0.262 90 D C -0.083 176.292 176.300 0.124 0.000 1.210 90 D CA -0.830 53.224 54.000 0.091 0.000 0.873 90 D CB 1.089 41.929 40.800 0.068 0.000 1.408 90 D HN 0.026 nan 8.370 nan 0.000 0.441 91 R N -0.509 120.092 120.500 0.169 0.000 2.152 91 R HA -0.020 4.320 4.340 0.001 0.000 0.232 91 R C 1.814 178.282 176.300 0.280 0.000 1.117 91 R CA 0.812 57.096 56.100 0.306 0.000 0.981 91 R CB -0.116 30.373 30.300 0.315 0.000 0.870 91 R HN 0.408 nan 8.270 nan 0.000 0.451 92 R N 0.917 121.514 120.500 0.162 0.000 2.280 92 R HA -0.114 4.226 4.340 0.001 0.000 0.207 92 R C 1.351 177.705 176.300 0.090 0.000 1.043 92 R CA 1.148 57.327 56.100 0.131 0.000 1.006 92 R CB -0.011 30.288 30.300 -0.003 0.000 0.885 92 R HN 0.128 nan 8.270 nan 0.000 0.467 93 D N -0.514 119.910 120.400 0.040 0.000 2.178 93 D HA -0.094 4.546 4.640 0.001 0.000 0.202 93 D C -0.105 176.157 176.300 -0.063 0.000 0.974 93 D CA 0.608 54.586 54.000 -0.035 0.000 0.841 93 D CB 0.291 41.050 40.800 -0.069 0.000 0.953 93 D HN -0.053 nan 8.370 nan 0.000 0.478 94 V N 1.829 121.683 119.914 -0.100 0.000 2.397 94 V HA 0.270 4.390 4.120 0.001 0.000 0.262 94 V C 0.630 176.724 176.094 0.001 0.000 1.047 94 V CA 0.269 62.467 62.300 -0.171 0.000 1.003 94 V CB 0.189 31.639 31.823 -0.623 0.000 1.037 94 V HN 0.324 nan 8.190 nan 0.000 0.480 95 T N 1.463 116.027 114.554 0.017 0.000 2.926 95 T HA 0.600 4.950 4.350 0.001 0.000 0.289 95 T C 1.263 175.993 174.700 0.051 0.000 1.054 95 T CA -0.011 62.129 62.100 0.065 0.000 1.015 95 T CB 1.869 70.769 68.868 0.054 0.000 1.167 95 T HN 0.496 nan 8.240 nan 0.000 0.526 96 G N -0.195 108.662 108.800 0.096 0.000 2.408 96 G HA2 -0.142 3.819 3.960 0.001 0.000 0.217 96 G HA3 -0.142 3.819 3.960 0.001 0.000 0.217 96 G C 1.471 176.247 174.900 -0.206 0.000 1.150 96 G CA 0.497 45.655 45.100 0.098 0.000 0.776 96 G HN 0.804 nan 8.290 nan 0.000 0.542 97 R N 0.029 120.381 120.500 -0.246 0.000 2.091 97 R HA -0.099 4.241 4.340 0.001 0.000 0.238 97 R C 2.556 178.672 176.300 -0.307 0.000 1.136 97 R CA 1.844 57.672 56.100 -0.455 0.000 0.959 97 R CB -0.314 29.894 30.300 -0.154 0.000 0.856 97 R HN 0.500 nan 8.270 nan 0.000 0.437 98 Q N 0.240 119.944 119.800 -0.159 0.000 2.046 98 Q HA -0.136 4.205 4.340 0.001 0.000 0.200 98 Q C 2.224 178.122 176.000 -0.171 0.000 0.975 98 Q CA 1.425 57.162 55.803 -0.111 0.000 0.836 98 Q CB 0.003 28.733 28.738 -0.013 0.000 0.896 98 Q HN 0.376 nan 8.270 nan 0.000 0.428 99 L N -0.054 121.084 121.223 -0.142 0.000 2.093 99 L HA -0.134 4.207 4.340 0.001 0.000 0.208 99 L C 2.453 179.192 176.870 -0.218 0.000 1.085 99 L CA 0.948 55.657 54.840 -0.218 0.000 0.755 99 L CB -0.419 41.614 42.059 -0.043 0.000 0.904 99 L HN 0.268 nan 8.230 nan 0.000 0.435 100 A N -0.159 122.571 122.820 -0.150 0.000 1.898 100 A HA -0.226 4.094 4.320 0.001 0.000 0.216 100 A C 2.145 179.655 177.584 -0.123 0.000 1.181 100 A CA 1.812 53.792 52.037 -0.094 0.000 0.620 100 A CB -0.601 18.154 19.000 -0.410 0.000 0.819 100 A HN 0.424 nan 8.150 nan 0.000 0.442 101 N N 0.343 118.912 118.700 -0.219 0.000 2.120 101 N HA -0.122 4.619 4.740 0.001 0.000 0.188 101 N C 1.632 177.013 175.510 -0.215 0.000 1.024 101 N CA 1.740 54.676 53.050 -0.190 0.000 0.852 101 N CB -0.289 38.084 38.487 -0.190 0.000 1.003 101 N HN 0.208 nan 8.380 nan 0.000 0.424 102 V N 0.334 120.036 119.914 -0.353 0.000 2.453 102 V HA -0.176 3.944 4.120 0.001 0.000 0.247 102 V C 1.772 177.669 176.094 -0.329 0.000 1.048 102 V CA 1.173 63.168 62.300 -0.507 0.000 1.049 102 V CB -0.731 30.477 31.823 -1.025 0.000 0.672 102 V HN 0.232 nan 8.190 nan 0.000 0.457 103 Y N 0.703 120.896 120.300 -0.177 0.000 2.242 103 Y HA -0.045 4.505 4.550 0.001 0.000 0.291 103 Y C 2.515 178.367 175.900 -0.079 0.000 1.137 103 Y CA 0.752 58.802 58.100 -0.083 0.000 1.181 103 Y CB -1.029 37.427 38.460 -0.005 0.000 0.989 103 Y HN 0.190 nan 8.280 nan 0.000 0.527 104 A N -0.558 122.298 122.820 0.060 0.000 1.930 104 A HA -0.247 4.074 4.320 0.001 0.000 0.217 104 A C 2.140 179.701 177.584 -0.038 0.000 1.175 104 A CA 1.815 53.845 52.037 -0.011 0.000 0.627 104 A CB -0.609 18.365 19.000 -0.045 0.000 0.815 104 A HN 0.407 nan 8.150 nan 0.000 0.443 105 Q N -0.527 119.234 119.800 -0.065 0.000 2.079 105 Q HA -0.086 4.254 4.340 0.001 0.000 0.200 105 Q C 2.086 178.053 176.000 -0.055 0.000 0.974 105 Q CA 2.333 58.092 55.803 -0.073 0.000 0.840 105 Q CB -0.486 28.182 28.738 -0.116 0.000 0.898 105 Q HN 0.627 nan 8.270 nan 0.000 0.430 106 T N 0.475 115.000 114.554 -0.048 0.000 2.701 106 T HA -0.076 4.274 4.350 0.001 0.000 0.263 106 T C 1.726 176.402 174.700 -0.040 0.000 1.040 106 T CA 1.200 63.278 62.100 -0.038 0.000 1.147 106 T CB -0.307 68.564 68.868 0.004 0.000 0.865 106 T HN 0.191 nan 8.240 nan 0.000 0.426 107 L N 0.811 122.034 121.223 -0.001 0.000 2.083 107 L HA -0.005 4.335 4.340 0.001 0.000 0.209 107 L C 2.987 179.873 176.870 0.026 0.000 1.083 107 L CA 1.264 56.105 54.840 0.002 0.000 0.752 107 L CB -0.884 41.196 42.059 0.036 0.000 0.899 107 L HN 0.390 nan 8.230 nan 0.000 0.433 108 G N -1.084 107.717 108.800 0.001 0.000 2.408 108 G HA2 -0.210 3.751 3.960 0.001 0.000 0.217 108 G HA3 -0.210 3.751 3.960 0.001 0.000 0.217 108 G C 1.571 176.517 174.900 0.077 0.000 1.150 108 G CA 1.201 46.315 45.100 0.023 0.000 0.776 108 G HN 0.279 nan 8.290 nan 0.000 0.542 109 T N 1.089 115.658 114.554 0.025 0.000 2.857 109 T HA 0.051 4.401 4.350 0.001 0.000 0.266 109 T C 2.380 177.087 174.700 0.012 0.000 1.048 109 T CA 0.570 62.678 62.100 0.014 0.000 1.139 109 T CB -0.054 68.802 68.868 -0.020 0.000 0.874 109 T HN 0.237 nan 8.240 nan 0.000 0.455 110 I N 0.328 120.886 120.570 -0.019 0.000 2.252 110 I HA -0.098 4.073 4.170 0.001 0.000 0.245 110 I C 2.064 178.213 176.117 0.054 0.000 1.102 110 I CA 1.210 62.470 61.300 -0.066 0.000 1.385 110 I CB -0.333 37.496 38.000 -0.284 0.000 1.064 110 I HN 0.140 nan 8.210 nan 0.000 0.414 111 F N 1.458 121.396 119.950 -0.019 0.000 2.250 111 F HA -0.234 4.293 4.527 0.000 0.000 0.301 111 F C 2.313 178.129 175.800 0.026 0.000 1.077 111 F CA 1.816 59.839 58.000 0.038 0.000 1.348 111 F CB -0.243 38.795 39.000 0.064 0.000 1.040 111 F HN -0.008 nan 8.300 nan 0.000 0.509 112 T N -1.232 113.387 114.554 0.109 0.000 2.904 112 T HA -0.033 4.317 4.350 0.001 0.000 0.243 112 T C 1.602 176.288 174.700 -0.023 0.000 1.024 112 T CA 1.106 63.224 62.100 0.030 0.000 1.158 112 T CB -0.164 68.752 68.868 0.080 0.000 0.867 112 T HN 0.042 nan 8.240 nan 0.000 0.429 113 E N 0.992 121.187 120.200 -0.008 0.000 2.122 113 E HA 0.127 4.477 4.350 0.001 0.000 0.190 113 E C 1.117 177.703 176.600 -0.023 0.000 0.977 113 E CA 0.506 56.896 56.400 -0.017 0.000 0.820 113 E CB 0.113 29.807 29.700 -0.010 0.000 0.770 113 E HN 0.474 nan 8.360 nan 0.000 0.462 114 Q N -0.817 118.968 119.800 -0.024 0.000 2.396 114 Q HA 0.319 4.659 4.340 0.001 0.000 0.221 114 Q C 0.956 176.946 176.000 -0.017 0.000 1.025 114 Q CA 0.049 55.846 55.803 -0.010 0.000 0.946 114 Q CB 1.057 29.798 28.738 0.005 0.000 1.224 114 Q HN 0.219 nan 8.270 nan 0.000 0.539 115 A N 1.549 124.371 122.820 0.002 0.000 1.855 115 A HA -0.088 4.232 4.320 0.001 0.000 0.215 115 A C 0.707 178.285 177.584 -0.011 0.000 1.191 115 A CA 1.286 53.319 52.037 -0.007 0.000 0.613 115 A CB 0.055 19.058 19.000 0.005 0.000 0.829 115 A HN 0.548 nan 8.150 nan 0.000 0.442 116 K N 0.678 121.096 120.400 0.029 0.000 2.244 116 K HA 0.410 4.730 4.320 0.001 0.000 0.260 116 K C -2.894 173.770 176.600 0.106 0.000 0.951 116 K CA -2.469 53.843 56.287 0.042 0.000 0.826 116 K CB 1.654 34.186 32.500 0.053 0.000 1.108 116 K HN 0.118 nan 8.250 nan 0.000 0.433 117 P HA 0.013 nan 4.420 nan 0.000 0.274 117 P C -0.949 176.567 177.300 0.360 0.000 1.237 117 P CA -0.280 62.955 63.100 0.225 0.000 0.793 117 P CB 0.404 32.260 31.700 0.260 0.000 0.977 118 Y N 0.517 120.922 120.300 0.176 0.000 2.436 118 Y HA 0.054 4.604 4.550 0.000 0.000 0.336 118 Y C 1.328 177.317 175.900 0.150 0.000 1.049 118 Y CA -0.156 58.031 58.100 0.144 0.000 1.294 118 Y CB -0.136 38.411 38.460 0.146 0.000 1.179 118 Y HN 0.374 nan 8.280 nan 0.000 0.520 119 E N 3.447 123.751 120.200 0.173 0.000 2.346 119 E HA 0.277 4.627 4.350 0.001 0.000 0.317 119 E C -0.635 176.052 176.600 0.146 0.000 1.404 119 E CA -0.261 56.204 56.400 0.107 0.000 1.534 119 E CB -0.120 29.606 29.700 0.043 0.000 1.309 119 E HN 0.386 nan 8.360 nan 0.000 0.499 120 V N -2.087 117.955 119.914 0.214 0.000 3.130 120 V HA 0.587 4.708 4.120 0.001 0.000 0.310 120 V C -0.716 175.475 176.094 0.161 0.000 1.158 120 V CA -1.078 61.341 62.300 0.199 0.000 1.029 120 V CB 2.467 34.439 31.823 0.248 0.000 1.057 120 V HN 0.208 nan 8.190 nan 0.000 0.436 121 E N 1.455 121.684 120.200 0.049 0.000 2.274 121 E HA 0.673 5.023 4.350 0.001 0.000 0.269 121 E C -1.732 174.784 176.600 -0.140 0.000 0.891 121 E CA -0.641 55.759 56.400 -0.000 0.000 0.784 121 E CB 2.037 31.750 29.700 0.022 0.000 1.225 121 E HN 0.815 nan 8.360 nan 0.000 0.412 122 L N 2.220 123.340 121.223 -0.171 0.000 2.322 122 L HA 0.710 5.051 4.340 0.001 0.000 0.269 122 L C -0.547 176.185 176.870 -0.231 0.000 1.012 122 L CA -1.202 53.437 54.840 -0.335 0.000 0.815 122 L CB 1.926 43.745 42.059 -0.400 0.000 1.295 122 L HN 0.535 nan 8.230 nan 0.000 0.438 123 C N 2.106 121.231 119.300 -0.292 0.000 2.446 123 C HA 0.740 5.200 4.460 0.001 0.000 0.329 123 C C -0.541 174.468 174.990 0.032 0.000 1.166 123 C CA -0.323 58.657 59.018 -0.064 0.000 1.341 123 C CB 1.051 28.802 27.740 0.019 0.000 1.970 123 C HN 0.557 nan 8.230 nan 0.000 0.452 124 V N 5.719 125.753 119.914 0.199 0.000 2.417 124 V HA 0.835 4.955 4.120 0.001 0.000 0.291 124 V C 0.460 176.784 176.094 0.383 0.000 1.024 124 V CA -0.028 62.471 62.300 0.332 0.000 0.861 124 V CB 1.405 33.441 31.823 0.355 0.000 0.985 124 V HN 1.139 nan 8.190 nan 0.000 0.436 125 A N 4.164 127.225 122.820 0.402 0.000 2.401 125 A HA 0.885 5.205 4.320 0.001 0.000 0.310 125 A C -0.705 177.061 177.584 0.302 0.000 1.075 125 A CA -0.609 51.617 52.037 0.315 0.000 0.746 125 A CB 1.699 20.853 19.000 0.256 0.000 1.277 125 A HN 0.804 nan 8.150 nan 0.000 0.425 126 E N 1.024 121.356 120.200 0.220 0.000 2.272 126 E HA 0.583 4.933 4.350 0.001 0.000 0.269 126 E C -1.036 175.627 176.600 0.106 0.000 0.877 126 E CA -0.681 55.828 56.400 0.180 0.000 0.755 126 E CB 2.048 31.866 29.700 0.196 0.000 1.192 126 E HN 0.787 nan 8.360 nan 0.000 0.422 127 V N 0.419 120.379 119.914 0.078 0.000 3.177 127 V HA 0.913 5.033 4.120 0.001 0.000 0.319 127 V C 0.233 176.328 176.094 0.002 0.000 1.125 127 V CA -0.608 61.712 62.300 0.033 0.000 1.029 127 V CB 1.163 33.004 31.823 0.030 0.000 1.119 127 V HN 0.807 nan 8.190 nan 0.000 0.452 128 A N 0.362 123.188 122.820 0.011 0.000 2.366 128 A HA 0.410 4.730 4.320 0.001 0.000 0.249 128 A C 0.351 177.950 177.584 0.024 0.000 1.084 128 A CA -0.298 51.761 52.037 0.037 0.000 0.794 128 A CB -0.377 18.651 19.000 0.048 0.000 1.034 128 A HN 0.999 nan 8.150 nan 0.000 0.491 129 H N -0.745 118.380 119.070 0.091 0.000 2.603 129 H HA 0.085 4.641 4.556 0.000 0.000 0.370 129 H C -0.573 174.839 175.328 0.139 0.000 1.225 129 H CA 0.445 56.567 56.048 0.123 0.000 1.410 129 H CB 0.407 30.235 29.762 0.110 0.000 1.495 129 H HN 0.662 nan 8.280 nan 0.000 0.602 130 Y N 0.452 120.850 120.300 0.163 0.000 2.805 130 Y HA 0.021 4.571 4.550 0.001 0.000 0.331 130 Y C 1.354 177.304 175.900 0.084 0.000 1.241 130 Y CA 1.259 59.417 58.100 0.097 0.000 1.546 130 Y CB -0.131 38.378 38.460 0.083 0.000 1.248 130 Y HN 0.956 nan 8.280 nan 0.000 0.559 131 G N 3.787 112.293 108.800 -0.489 0.000 2.148 131 G HA2 -0.265 3.695 3.960 0.001 0.000 0.254 131 G HA3 -0.265 3.695 3.960 0.001 0.000 0.254 131 G C -0.002 174.812 174.900 -0.143 0.000 0.981 131 G CA 0.278 45.140 45.100 -0.397 0.000 0.670 131 G HN 0.621 nan 8.290 nan 0.000 0.528 132 E N -0.127 120.041 120.200 -0.054 0.000 2.221 132 E HA 0.575 4.925 4.350 0.001 0.000 0.268 132 E C -0.534 176.063 176.600 -0.005 0.000 0.933 132 E CA -0.527 55.872 56.400 -0.002 0.000 0.809 132 E CB 1.275 31.014 29.700 0.064 0.000 1.190 132 E HN 0.096 nan 8.360 nan 0.000 0.406 133 T N 2.615 117.168 114.554 -0.001 0.000 2.770 133 T HA 0.387 4.738 4.350 0.001 0.000 0.297 133 T C -0.478 174.229 174.700 0.011 0.000 0.997 133 T CA -0.516 61.582 62.100 -0.003 0.000 0.949 133 T CB 0.407 69.269 68.868 -0.009 0.000 0.941 133 T HN 0.276 nan 8.240 nan 0.000 0.457 134 K N 2.425 122.832 120.400 0.012 0.000 2.561 134 K HA 0.431 4.751 4.320 0.001 0.000 0.254 134 K C -0.933 175.671 176.600 0.006 0.000 0.942 134 K CA -0.919 55.379 56.287 0.019 0.000 0.818 134 K CB 2.014 34.540 32.500 0.044 0.000 1.306 134 K HN 0.426 nan 8.250 nan 0.000 0.435 135 R N 3.944 124.445 120.500 0.001 0.000 2.442 135 R HA 0.237 4.577 4.340 0.001 0.000 0.291 135 R C -2.337 173.953 176.300 -0.017 0.000 1.069 135 R CA -0.865 55.230 56.100 -0.010 0.000 1.022 135 R CB 0.458 30.750 30.300 -0.014 0.000 0.976 135 R HN 0.327 nan 8.270 nan 0.000 0.443 136 P HA -0.031 nan 4.420 nan 0.000 0.266 136 P C -1.167 176.097 177.300 -0.060 0.000 1.195 136 P CA 0.370 63.454 63.100 -0.027 0.000 0.768 136 P CB 0.620 32.298 31.700 -0.036 0.000 0.838 137 E N 1.875 122.043 120.200 -0.054 0.000 2.171 137 E HA 0.498 4.848 4.350 0.001 0.000 0.271 137 E C -0.969 175.501 176.600 -0.215 0.000 0.916 137 E CA -0.605 55.692 56.400 -0.173 0.000 0.774 137 E CB 0.972 30.627 29.700 -0.075 0.000 1.128 137 E HN 0.226 nan 8.360 nan 0.000 0.403 138 L N 3.305 124.277 121.223 -0.418 0.000 2.381 138 L HA 0.436 4.776 4.340 0.001 0.000 0.274 138 L C -1.372 175.203 176.870 -0.492 0.000 0.988 138 L CA -0.510 54.155 54.840 -0.293 0.000 0.824 138 L CB 0.883 42.827 42.059 -0.191 0.000 1.263 138 L HN 0.494 nan 8.230 nan 0.000 0.410 139 Y N 1.705 122.003 120.300 -0.004 0.000 2.409 139 Y HA 0.636 5.186 4.550 0.000 0.000 0.343 139 Y C -0.020 175.865 175.900 -0.025 0.000 0.973 139 Y CA -0.738 57.353 58.100 -0.015 0.000 1.064 139 Y CB 1.984 40.454 38.460 0.016 0.000 1.207 139 Y HN 0.433 nan 8.280 nan 0.000 0.452 140 R N 3.498 124.050 120.500 0.087 0.000 2.343 140 R HA 0.686 5.026 4.340 0.001 0.000 0.320 140 R C -1.932 174.378 176.300 0.016 0.000 0.956 140 R CA -0.634 55.476 56.100 0.017 0.000 0.836 140 R CB 0.545 30.826 30.300 -0.032 0.000 1.151 140 R HN 0.729 nan 8.270 nan 0.000 0.450 141 I N 3.665 124.229 120.570 -0.010 0.000 2.406 141 I HA 0.257 4.427 4.170 0.001 0.000 0.290 141 I C 0.392 176.469 176.117 -0.067 0.000 0.999 141 I CA -0.353 60.930 61.300 -0.029 0.000 1.124 141 I CB 2.114 40.117 38.000 0.006 0.000 1.289 141 I HN 0.658 nan 8.210 nan 0.000 0.441 142 T N 1.242 115.720 114.554 -0.127 0.000 2.948 142 T HA 0.333 4.683 4.350 0.001 0.000 0.285 142 T C 1.220 175.795 174.700 -0.208 0.000 1.019 142 T CA -0.472 61.518 62.100 -0.184 0.000 1.013 142 T CB 0.643 69.287 68.868 -0.374 0.000 1.117 142 T HN 0.595 nan 8.240 nan 0.000 0.533 143 Y N 0.647 120.924 120.300 -0.038 0.000 2.283 143 Y HA -0.162 4.388 4.550 0.000 0.000 0.285 143 Y C 1.632 177.443 175.900 -0.147 0.000 1.176 143 Y CA 1.608 59.708 58.100 -0.001 0.000 1.229 143 Y CB -1.094 37.413 38.460 0.080 0.000 0.975 143 Y HN 0.678 nan 8.280 nan 0.000 0.537 144 D N -1.059 118.909 120.400 -0.720 0.000 2.360 144 D HA 0.180 4.820 4.640 0.001 0.000 0.210 144 D C 1.740 177.753 176.300 -0.478 0.000 1.047 144 D CA 0.602 54.029 54.000 -0.956 0.000 0.854 144 D CB 0.098 40.108 40.800 -1.317 0.000 0.936 144 D HN 0.547 nan 8.370 nan 0.000 0.514 145 G N -0.092 108.523 108.800 -0.309 0.000 2.148 145 G HA2 -0.219 3.741 3.960 0.001 0.000 0.203 145 G HA3 -0.219 3.741 3.960 0.001 0.000 0.203 145 G C 0.048 174.846 174.900 -0.171 0.000 0.993 145 G CA 0.043 45.039 45.100 -0.174 0.000 0.661 145 G HN 0.343 nan 8.290 nan 0.000 0.518 146 S N 0.052 115.612 115.700 -0.234 0.000 2.548 146 S HA 0.621 5.092 4.470 0.001 0.000 0.277 146 S C 0.174 174.702 174.600 -0.120 0.000 1.315 146 S CA -0.086 58.005 58.200 -0.182 0.000 1.050 146 S CB 1.593 64.656 63.200 -0.227 0.000 0.918 146 S HN 0.697 nan 8.310 nan 0.000 0.497 147 I N 2.629 123.156 120.570 -0.072 0.000 2.465 147 I HA 0.707 4.878 4.170 0.001 0.000 0.291 147 I C -0.722 175.394 176.117 -0.000 0.000 1.014 147 I CA -0.678 60.612 61.300 -0.017 0.000 1.093 147 I CB 1.136 39.136 38.000 -0.000 0.000 1.267 147 I HN 0.666 nan 8.210 nan 0.000 0.431 148 A N 5.491 128.321 122.820 0.017 0.000 2.356 148 A HA 0.440 4.760 4.320 0.001 0.000 0.310 148 A C -1.282 176.291 177.584 -0.017 0.000 1.075 148 A CA -0.594 51.434 52.037 -0.016 0.000 0.746 148 A CB 1.258 20.221 19.000 -0.062 0.000 1.221 148 A HN 0.684 nan 8.150 nan 0.000 0.443 149 D N 2.278 122.641 120.400 -0.061 0.000 2.411 149 D HA 0.224 4.865 4.640 0.001 0.000 0.225 149 D C -0.502 175.643 176.300 -0.259 0.000 1.156 149 D CA 0.151 54.032 54.000 -0.198 0.000 0.874 149 D CB 0.639 41.354 40.800 -0.142 0.000 1.034 149 D HN 0.386 nan 8.370 nan 0.000 0.502 150 E N 4.158 124.168 120.200 -0.316 0.000 2.167 150 E HA 0.209 4.559 4.350 0.001 0.000 0.284 150 E C -1.663 174.696 176.600 -0.402 0.000 1.016 150 E CA -1.839 54.353 56.400 -0.348 0.000 0.817 150 E CB 1.615 31.119 29.700 -0.326 0.000 1.080 150 E HN 0.326 nan 8.360 nan 0.000 0.397 151 P HA 0.035 nan 4.420 nan 0.000 0.224 151 P C 0.532 177.492 177.300 -0.566 0.000 1.157 151 P CA 1.093 63.862 63.100 -0.552 0.000 0.799 151 P CB 0.398 31.675 31.700 -0.705 0.000 0.809 152 H N -2.382 116.464 119.070 -0.374 0.000 2.373 152 H HA 0.304 4.860 4.556 0.000 0.000 0.290 152 H C 0.335 175.485 175.328 -0.297 0.000 0.989 152 H CA -0.062 55.740 56.048 -0.411 0.000 1.250 152 H CB 0.292 29.625 29.762 -0.714 0.000 1.477 152 H HN 0.074 nan 8.280 nan 0.000 0.551 153 F N -1.124 118.701 119.950 -0.208 0.000 2.686 153 F HA 0.672 5.199 4.527 0.000 0.000 0.311 153 F C -1.764 173.961 175.800 -0.125 0.000 1.128 153 F CA -1.522 56.382 58.000 -0.160 0.000 0.946 153 F CB 1.258 40.155 39.000 -0.172 0.000 1.336 153 F HN -0.313 nan 8.300 nan 0.000 0.457 154 V N 1.969 121.962 119.914 0.132 0.000 2.709 154 V HA 0.721 4.842 4.120 0.001 0.000 0.308 154 V C -1.078 175.091 176.094 0.126 0.000 1.062 154 V CA -0.830 61.506 62.300 0.061 0.000 0.901 154 V CB 1.858 33.676 31.823 -0.009 0.000 1.003 154 V HN 0.798 nan 8.190 nan 0.000 0.425 155 V N 5.614 125.597 119.914 0.116 0.000 2.483 155 V HA 0.623 4.743 4.120 0.001 0.000 0.297 155 V C -0.343 175.777 176.094 0.044 0.000 1.027 155 V CA -0.348 62.004 62.300 0.086 0.000 0.855 155 V CB 1.682 33.568 31.823 0.104 0.000 0.995 155 V HN 0.888 nan 8.190 nan 0.000 0.424 156 M N 2.939 122.552 119.600 0.022 0.000 2.518 156 M HA 0.817 5.297 4.480 0.001 0.000 0.300 156 M C 0.313 176.617 176.300 0.006 0.000 1.175 156 M CA -0.269 55.033 55.300 0.005 0.000 0.890 156 M CB 2.401 34.979 32.600 -0.036 0.000 1.710 156 M HN 0.940 nan 8.290 nan 0.000 0.453 157 G N 0.937 109.748 108.800 0.018 0.000 2.731 157 G HA2 0.295 4.255 3.960 0.001 0.000 0.686 157 G HA3 0.295 4.255 3.960 0.001 0.000 0.686 157 G C 0.166 175.083 174.900 0.029 0.000 1.395 157 G CA -0.145 44.970 45.100 0.026 0.000 0.870 157 G HN 1.634 nan 8.290 nan 0.000 0.591 158 G N 0.030 108.850 108.800 0.032 0.000 2.556 158 G HA2 0.165 4.126 3.960 0.001 0.000 0.283 158 G HA3 0.165 4.126 3.960 0.001 0.000 0.283 158 G C 0.432 175.348 174.900 0.026 0.000 1.177 158 G CA 0.980 46.097 45.100 0.028 0.000 0.978 158 G HN 2.413 nan 8.290 nan 0.000 0.554 159 T N 0.914 115.482 114.554 0.023 0.000 2.801 159 T HA 0.576 4.926 4.350 0.001 0.000 0.306 159 T C 1.341 176.055 174.700 0.023 0.000 1.020 159 T CA 0.488 62.601 62.100 0.022 0.000 0.948 159 T CB 1.380 70.258 68.868 0.017 0.000 0.962 159 T HN 0.661 nan 8.240 nan 0.000 0.465 160 T N 2.745 117.317 114.554 0.030 0.000 2.701 160 T HA -0.111 4.240 4.350 0.001 0.000 0.263 160 T C 1.904 176.625 174.700 0.035 0.000 1.040 160 T CA 1.172 63.293 62.100 0.036 0.000 1.147 160 T CB -0.140 68.754 68.868 0.044 0.000 0.865 160 T HN 0.517 nan 8.240 nan 0.000 0.426 161 E N 1.220 121.440 120.200 0.032 0.000 2.086 161 E HA -0.111 4.239 4.350 0.001 0.000 0.200 161 E C -0.516 176.096 176.600 0.019 0.000 1.012 161 E CA 1.599 58.017 56.400 0.030 0.000 0.812 161 E CB -1.275 28.440 29.700 0.026 0.000 0.743 161 E HN 0.435 nan 8.360 nan 0.000 0.453 162 P HA -0.062 nan 4.420 nan 0.000 0.219 162 P C 0.967 178.260 177.300 -0.011 0.000 1.150 162 P CA 1.020 64.121 63.100 0.001 0.000 0.814 162 P CB 0.115 31.816 31.700 0.001 0.000 0.787 163 I N -1.104 119.460 120.570 -0.010 0.000 2.406 163 I HA -0.103 4.068 4.170 0.001 0.000 0.249 163 I C 2.242 178.323 176.117 -0.060 0.000 1.122 163 I CA 0.947 62.228 61.300 -0.032 0.000 1.431 163 I CB -0.675 37.315 38.000 -0.017 0.000 1.087 163 I HN -0.113 nan 8.210 nan 0.000 0.424 164 A N 1.130 123.944 122.820 -0.010 0.000 1.930 164 A HA -0.149 4.171 4.320 0.001 0.000 0.217 164 A C 2.040 179.621 177.584 -0.005 0.000 1.175 164 A CA 1.546 53.603 52.037 0.033 0.000 0.627 164 A CB -0.477 18.599 19.000 0.126 0.000 0.815 164 A HN 0.369 nan 8.150 nan 0.000 0.443 165 N N 0.409 119.107 118.700 -0.004 0.000 2.250 165 N HA -0.013 4.727 4.740 0.001 0.000 0.181 165 N C 1.770 177.254 175.510 -0.042 0.000 1.017 165 N CA 1.369 54.417 53.050 -0.004 0.000 0.866 165 N CB -0.492 37.999 38.487 0.006 0.000 0.985 165 N HN 0.432 nan 8.380 nan 0.000 0.429 166 A N 0.191 122.973 122.820 -0.064 0.000 2.119 166 A HA -0.001 4.319 4.320 0.001 0.000 0.217 166 A C 2.037 179.546 177.584 -0.126 0.000 1.153 166 A CA 0.724 52.716 52.037 -0.075 0.000 0.692 166 A CB -0.192 18.771 19.000 -0.062 0.000 0.799 166 A HN 0.152 nan 8.150 nan 0.000 0.458 167 L N -1.184 119.902 121.223 -0.229 0.000 2.357 167 L HA 0.233 4.573 4.340 0.001 0.000 0.211 167 L C 1.990 178.621 176.870 -0.399 0.000 1.075 167 L CA 1.471 56.064 54.840 -0.412 0.000 0.830 167 L CB -0.363 41.233 42.059 -0.771 0.000 0.996 167 L HN 0.268 nan 8.230 nan 0.000 0.467 168 K N -0.514 119.738 120.400 -0.247 0.000 2.209 168 K HA -0.159 4.161 4.320 0.001 0.000 0.204 168 K C 1.674 178.298 176.600 0.040 0.000 1.048 168 K CA 1.431 57.731 56.287 0.022 0.000 0.940 168 K CB 0.206 32.777 32.500 0.119 0.000 0.729 168 K HN 0.439 nan 8.250 nan 0.000 0.451 169 E N -0.492 119.704 120.200 -0.007 0.000 2.030 169 E HA -0.077 4.273 4.350 0.001 0.000 0.189 169 E C 1.558 178.162 176.600 0.007 0.000 0.974 169 E CA 1.227 57.629 56.400 0.004 0.000 0.807 169 E CB 0.086 29.778 29.700 -0.013 0.000 0.771 169 E HN 0.202 nan 8.360 nan 0.000 0.451 170 S N 0.131 115.821 115.700 -0.017 0.000 2.720 170 S HA -0.047 4.423 4.470 0.001 0.000 0.222 170 S C 0.121 174.720 174.600 -0.002 0.000 0.958 170 S CA -0.240 57.946 58.200 -0.023 0.000 0.943 170 S CB -0.451 62.721 63.200 -0.047 0.000 0.779 170 S HN 0.161 nan 8.310 nan 0.000 0.526 171 Y N 2.150 122.393 120.300 -0.094 0.000 2.309 171 Y HA 0.553 5.104 4.550 0.000 0.000 0.327 171 Y C 0.145 176.007 175.900 -0.063 0.000 1.172 171 Y CA -0.745 57.308 58.100 -0.078 0.000 1.280 171 Y CB 0.770 39.200 38.460 -0.049 0.000 1.234 171 Y HN 0.309 nan 8.280 nan 0.000 0.512 172 A N 4.767 127.079 122.820 -0.847 0.000 2.435 172 A HA 0.425 4.746 4.320 0.001 0.000 0.304 172 A C 0.538 177.698 177.584 -0.708 0.000 1.064 172 A CA -0.673 51.039 52.037 -0.542 0.000 0.727 172 A CB 1.229 20.034 19.000 -0.325 0.000 1.284 172 A HN 0.780 nan 8.150 nan 0.000 0.415 173 E N 0.735 120.756 120.200 -0.299 0.000 2.077 173 E HA -0.123 4.227 4.350 0.001 0.000 0.193 173 E C -0.213 176.323 176.600 -0.107 0.000 0.989 173 E CA 1.352 57.674 56.400 -0.130 0.000 0.800 173 E CB 0.106 29.795 29.700 -0.019 0.000 0.746 173 E HN 0.582 nan 8.360 nan 0.000 0.452 174 N N -0.287 118.347 118.700 -0.111 0.000 2.813 174 N HA 0.252 4.992 4.740 0.001 0.000 0.282 174 N C -1.261 174.226 175.510 -0.038 0.000 1.748 174 N CA -0.043 52.977 53.050 -0.050 0.000 0.860 174 N CB 1.148 39.621 38.487 -0.022 0.000 1.204 174 N HN 0.013 nan 8.380 nan 0.000 0.490 175 A N 0.070 122.852 122.820 -0.062 0.000 2.483 175 A HA 0.323 4.643 4.320 0.001 0.000 0.238 175 A C 0.932 178.558 177.584 0.070 0.000 1.070 175 A CA 0.171 52.185 52.037 -0.038 0.000 0.770 175 A CB 0.307 19.253 19.000 -0.089 0.000 1.008 175 A HN 0.335 nan 8.150 nan 0.000 0.497 176 S N -0.202 115.511 115.700 0.022 0.000 2.632 176 S HA 0.271 4.741 4.470 0.001 0.000 0.267 176 S C 1.381 175.955 174.600 -0.043 0.000 1.276 176 S CA -0.427 57.797 58.200 0.042 0.000 0.998 176 S CB 0.521 63.723 63.200 0.004 0.000 0.953 176 S HN 0.806 nan 8.310 nan 0.000 0.547 177 L N 3.231 124.401 121.223 -0.087 0.000 2.017 177 L HA -0.076 4.265 4.340 0.001 0.000 0.208 177 L C 2.650 179.401 176.870 -0.198 0.000 1.073 177 L CA 2.792 57.455 54.840 -0.296 0.000 0.745 177 L CB -1.626 40.295 42.059 -0.230 0.000 0.894 177 L HN 0.967 nan 8.230 nan 0.000 0.432 178 T N -4.120 110.369 114.554 -0.109 0.000 2.803 178 T HA -0.185 4.166 4.350 0.001 0.000 0.269 178 T C 1.724 176.376 174.700 -0.080 0.000 1.052 178 T CA 1.493 63.544 62.100 -0.082 0.000 1.136 178 T CB -0.585 68.251 68.868 -0.052 0.000 0.864 178 T HN 0.425 nan 8.240 nan 0.000 0.467 179 D N 1.589 121.941 120.400 -0.080 0.000 2.110 179 D HA 0.096 4.736 4.640 0.001 0.000 0.202 179 D C 2.574 178.822 176.300 -0.088 0.000 0.975 179 D CA 1.266 55.222 54.000 -0.074 0.000 0.839 179 D CB -0.245 40.517 40.800 -0.064 0.000 0.996 179 D HN 0.515 nan 8.370 nan 0.000 0.464 180 A N 1.708 124.464 122.820 -0.107 0.000 1.972 180 A HA -0.127 4.193 4.320 0.001 0.000 0.219 180 A C 2.175 179.697 177.584 -0.102 0.000 1.169 180 A CA 0.730 52.705 52.037 -0.103 0.000 0.635 180 A CB -0.594 18.339 19.000 -0.111 0.000 0.810 180 A HN 0.232 nan 8.150 nan 0.000 0.446 181 L N -0.470 120.676 121.223 -0.128 0.000 2.027 181 L HA -0.119 4.221 4.340 0.001 0.000 0.206 181 L C 2.541 179.370 176.870 -0.067 0.000 1.074 181 L CA 2.261 57.040 54.840 -0.102 0.000 0.745 181 L CB -0.736 41.256 42.059 -0.111 0.000 0.898 181 L HN 0.538 nan 8.230 nan 0.000 0.433 182 R N -0.059 120.402 120.500 -0.065 0.000 2.096 182 R HA -0.154 4.186 4.340 0.001 0.000 0.235 182 R C 2.289 178.560 176.300 -0.048 0.000 1.127 182 R CA 1.449 57.519 56.100 -0.051 0.000 0.968 182 R CB -0.198 30.072 30.300 -0.049 0.000 0.861 182 R HN 0.415 nan 8.270 nan 0.000 0.440 183 I N 0.425 120.962 120.570 -0.055 0.000 2.315 183 I HA -0.184 3.987 4.170 0.001 0.000 0.248 183 I C 2.443 178.529 176.117 -0.052 0.000 1.117 183 I CA 1.094 62.362 61.300 -0.054 0.000 1.404 183 I CB -0.226 37.738 38.000 -0.059 0.000 1.071 183 I HN 0.267 nan 8.210 nan 0.000 0.419 184 A N 0.300 123.093 122.820 -0.046 0.000 1.897 184 A HA -0.084 4.236 4.320 0.001 0.000 0.215 184 A C 2.365 179.929 177.584 -0.034 0.000 1.181 184 A CA 1.185 53.198 52.037 -0.040 0.000 0.620 184 A CB -0.758 18.226 19.000 -0.027 0.000 0.821 184 A HN 0.205 nan 8.150 nan 0.000 0.443 185 V N -0.032 119.864 119.914 -0.031 0.000 2.515 185 V HA -0.197 3.923 4.120 0.001 0.000 0.250 185 V C 2.970 179.049 176.094 -0.025 0.000 1.058 185 V CA 1.760 64.046 62.300 -0.023 0.000 1.064 185 V CB -1.137 30.672 31.823 -0.022 0.000 0.675 185 V HN 0.593 nan 8.190 nan 0.000 0.461 186 A N 0.202 123.003 122.820 -0.032 0.000 1.873 186 A HA -0.007 4.313 4.320 0.001 0.000 0.215 186 A C 2.364 179.925 177.584 -0.037 0.000 1.186 186 A CA 1.749 53.767 52.037 -0.033 0.000 0.616 186 A CB -0.725 18.252 19.000 -0.037 0.000 0.823 186 A HN 0.548 nan 8.150 nan 0.000 0.442 187 A N -1.155 121.635 122.820 -0.050 0.000 2.119 187 A HA 0.125 4.445 4.320 0.001 0.000 0.217 187 A C 1.931 179.487 177.584 -0.047 0.000 1.153 187 A CA 1.396 53.395 52.037 -0.063 0.000 0.692 187 A CB -0.367 18.571 19.000 -0.103 0.000 0.799 187 A HN 0.520 nan 8.150 nan 0.000 0.458 188 L N -1.043 120.160 121.223 -0.033 0.000 2.418 188 L HA 0.200 4.540 4.340 0.001 0.000 0.218 188 L C 1.978 178.841 176.870 -0.012 0.000 1.125 188 L CA 1.157 55.986 54.840 -0.018 0.000 0.835 188 L CB -0.396 41.658 42.059 -0.009 0.000 0.953 188 L HN 0.322 nan 8.230 nan 0.000 0.454 189 R N -1.218 119.272 120.500 -0.016 0.000 2.313 189 R HA 0.166 4.507 4.340 0.001 0.000 0.199 189 R C 1.778 178.071 176.300 -0.012 0.000 0.958 189 R CA 0.606 56.699 56.100 -0.012 0.000 1.047 189 R CB 0.093 30.385 30.300 -0.014 0.000 0.955 189 R HN 0.417 nan 8.270 nan 0.000 0.481 190 A N -0.371 122.440 122.820 -0.015 0.000 2.081 190 A HA 0.230 4.550 4.320 0.001 0.000 0.214 190 A C 0.977 178.557 177.584 -0.007 0.000 1.158 190 A CA 0.813 52.842 52.037 -0.013 0.000 0.724 190 A CB 0.296 19.284 19.000 -0.020 0.000 0.826 190 A HN 0.352 nan 8.150 nan 0.000 0.463 204 G N 1.112 109.913 108.800 0.001 0.000 2.871 204 G HA2 0.516 4.476 3.960 0.001 0.000 0.282 204 G HA3 0.516 4.476 3.960 0.001 0.000 0.282 204 G C 0.356 175.258 174.900 0.002 0.000 1.212 204 G CA 0.063 45.162 45.100 -0.001 0.000 0.812 204 G HN 0.340 nan 8.290 nan 0.000 0.547 205 V N 1.387 121.302 119.914 0.001 0.000 2.380 205 V HA -0.167 3.953 4.120 0.001 0.000 0.251 205 V C 3.214 179.312 176.094 0.007 0.000 1.063 205 V CA 2.946 65.249 62.300 0.003 0.000 1.055 205 V CB -0.988 30.836 31.823 0.001 0.000 0.657 205 V HN 0.834 nan 8.190 nan 0.000 0.455 206 A N 0.047 122.870 122.820 0.005 0.000 2.119 206 A HA -0.032 4.289 4.320 0.001 0.000 0.217 206 A C 2.038 179.627 177.584 0.008 0.000 1.153 206 A CA 1.503 53.543 52.037 0.005 0.000 0.692 206 A CB -0.228 18.774 19.000 0.003 0.000 0.799 206 A HN 0.727 nan 8.150 nan 0.000 0.458 207 S N -1.768 113.938 115.700 0.010 0.000 2.952 207 S HA 0.600 5.071 4.470 0.001 0.000 0.251 207 S C -0.245 174.367 174.600 0.020 0.000 1.021 207 S CA -0.502 57.706 58.200 0.014 0.000 1.067 207 S CB -0.332 62.875 63.200 0.011 0.000 1.002 207 S HN 0.200 nan 8.310 nan 0.000 0.574 208 L N 1.242 122.478 121.223 0.022 0.000 2.370 208 L HA 0.630 4.970 4.340 0.001 0.000 0.266 208 L C -0.589 176.304 176.870 0.037 0.000 1.002 208 L CA -0.466 54.391 54.840 0.028 0.000 0.818 208 L CB 2.421 44.492 42.059 0.020 0.000 1.325 208 L HN 0.241 nan 8.230 nan 0.000 0.418 209 E N 1.834 122.065 120.200 0.052 0.000 2.185 209 E HA 0.554 4.904 4.350 0.001 0.000 0.261 209 E C -1.773 174.869 176.600 0.071 0.000 0.879 209 E CA -0.490 55.950 56.400 0.066 0.000 0.756 209 E CB 2.172 31.925 29.700 0.089 0.000 1.152 209 E HN 0.263 nan 8.360 nan 0.000 0.416 210 V N 2.466 122.412 119.914 0.054 0.000 2.656 210 V HA 0.871 4.992 4.120 0.001 0.000 0.307 210 V C -0.591 175.512 176.094 0.015 0.000 1.051 210 V CA -0.537 61.790 62.300 0.046 0.000 0.893 210 V CB 1.601 33.431 31.823 0.013 0.000 0.999 210 V HN 0.785 nan 8.190 nan 0.000 0.426 211 A N 3.624 126.463 122.820 0.032 0.000 2.604 211 A HA 0.940 5.261 4.320 0.001 0.000 0.295 211 A C -1.106 176.489 177.584 0.018 0.000 1.067 211 A CA -0.468 51.500 52.037 -0.115 0.000 0.683 211 A CB 2.126 20.934 19.000 -0.319 0.000 1.281 211 A HN 1.583 nan 8.150 nan 0.000 0.407 212 V N -0.999 118.849 119.914 -0.110 0.000 2.914 212 V HA 0.782 4.902 4.120 0.001 0.000 0.314 212 V C -0.603 175.544 176.094 0.088 0.000 1.084 212 V CA -0.846 61.505 62.300 0.086 0.000 0.963 212 V CB 1.777 33.670 31.823 0.117 0.000 1.025 212 V HN 0.779 nan 8.190 nan 0.000 0.432 213 L N 2.535 123.909 121.223 0.251 0.000 2.321 213 L HA 0.435 4.775 4.340 0.001 0.000 0.272 213 L C -0.411 176.556 176.870 0.162 0.000 1.050 213 L CA -0.193 54.798 54.840 0.252 0.000 0.893 213 L CB 0.756 43.008 42.059 0.321 0.000 1.272 213 L HN 0.811 nan 8.230 nan 0.000 0.435 214 D N 2.471 122.952 120.400 0.136 0.000 2.352 214 D HA 0.163 4.804 4.640 0.001 0.000 0.245 214 D C 1.010 177.364 176.300 0.091 0.000 1.224 214 D CA -0.037 54.032 54.000 0.114 0.000 0.879 214 D CB 1.753 42.620 40.800 0.111 0.000 1.057 214 D HN 0.517 nan 8.370 nan 0.000 0.491 215 A N 4.378 127.229 122.820 0.051 0.000 2.248 215 A HA -0.124 4.196 4.320 0.001 0.000 0.210 215 A C 1.740 179.408 177.584 0.140 0.000 1.174 215 A CA 0.461 52.538 52.037 0.067 0.000 0.750 215 A CB -0.370 18.633 19.000 0.006 0.000 0.780 215 A HN 0.680 nan 8.150 nan 0.000 0.478 216 N N -0.201 118.589 118.700 0.150 0.000 2.280 216 N HA 0.032 4.773 4.740 0.001 0.000 0.192 216 N C -0.151 175.494 175.510 0.225 0.000 1.109 216 N CA -0.077 53.115 53.050 0.238 0.000 0.855 216 N CB 0.173 38.757 38.487 0.162 0.000 0.974 216 N HN 0.443 nan 8.380 nan 0.000 0.482 217 R N 1.034 121.608 120.500 0.124 0.000 2.357 217 R HA 0.194 4.534 4.340 0.001 0.000 0.296 217 R C -1.595 174.645 176.300 -0.099 0.000 1.052 217 R CA -1.536 54.563 56.100 -0.002 0.000 0.988 217 R CB 0.964 31.281 30.300 0.028 0.000 1.025 217 R HN 0.017 nan 8.270 nan 0.000 0.469 218 P HA -0.227 nan 4.420 nan 0.000 0.217 218 P C 0.761 178.001 177.300 -0.100 0.000 1.162 218 P CA 1.677 64.520 63.100 -0.427 0.000 0.901 218 P CB 0.280 31.768 31.700 -0.353 0.000 0.793 219 R N -2.612 117.863 120.500 -0.041 0.000 3.275 219 R HA 0.220 4.561 4.340 0.001 0.000 0.154 219 R C 0.212 176.527 176.300 0.024 0.000 0.843 219 R CA -0.174 55.938 56.100 0.019 0.000 1.027 219 R CB 0.521 30.822 30.300 0.002 0.000 1.423 219 R HN -0.120 nan 8.270 nan 0.000 0.530 220 R N 1.154 121.661 120.500 0.013 0.000 2.272 220 R HA 0.250 4.590 4.340 0.001 0.000 0.334 220 R C 0.439 176.792 176.300 0.088 0.000 1.117 220 R CA 0.184 56.309 56.100 0.042 0.000 0.966 220 R CB 1.436 31.756 30.300 0.034 0.000 1.049 220 R HN 0.351 nan 8.270 nan 0.000 0.477 221 A N 4.399 127.292 122.820 0.122 0.000 2.014 221 A HA -0.095 4.225 4.320 0.001 0.000 0.218 221 A C 0.598 178.302 177.584 0.199 0.000 1.163 221 A CA 0.410 52.535 52.037 0.146 0.000 0.652 221 A CB -0.070 19.018 19.000 0.146 0.000 0.808 221 A HN 0.628 nan 8.150 nan 0.000 0.449 222 F N 0.909 120.911 119.950 0.088 0.000 2.538 222 F HA 0.422 4.949 4.527 0.000 0.000 0.371 222 F C 0.682 176.531 175.800 0.081 0.000 1.087 222 F CA 0.248 58.310 58.000 0.102 0.000 1.250 222 F CB 0.304 39.355 39.000 0.085 0.000 1.110 222 F HN 0.141 nan 8.300 nan 0.000 0.570 223 R N 5.904 126.152 120.500 -0.419 0.000 2.548 223 R HA 0.377 4.717 4.340 0.001 0.000 0.280 223 R C -1.166 174.881 176.300 -0.422 0.000 1.061 223 R CA -0.867 55.081 56.100 -0.253 0.000 0.915 223 R CB 1.361 31.607 30.300 -0.089 0.000 1.210 223 R HN 0.729 nan 8.270 nan 0.000 0.442 224 R N 3.905 124.265 120.500 -0.232 0.000 2.349 224 R HA 0.416 4.757 4.340 0.001 0.000 0.299 224 R C -0.274 175.980 176.300 -0.076 0.000 1.027 224 R CA -0.389 55.618 56.100 -0.155 0.000 0.958 224 R CB 1.129 31.422 30.300 -0.012 0.000 1.047 224 R HN 0.451 nan 8.270 nan 0.000 0.468 225 I N 3.101 123.634 120.570 -0.062 0.000 2.388 225 I HA 0.179 4.349 4.170 0.001 0.000 0.281 225 I C 0.122 176.230 176.117 -0.015 0.000 1.046 225 I CA -0.347 60.931 61.300 -0.036 0.000 1.187 225 I CB 1.249 39.222 38.000 -0.044 0.000 1.351 225 I HN 0.645 nan 8.210 nan 0.000 0.472 226 T N 1.179 115.730 114.554 -0.004 0.000 2.930 226 T HA 0.787 5.137 4.350 0.001 0.000 0.290 226 T C 0.814 175.516 174.700 0.003 0.000 1.052 226 T CA -0.060 62.044 62.100 0.005 0.000 1.017 226 T CB 1.955 70.833 68.868 0.016 0.000 1.137 226 T HN 0.785 nan 8.240 nan 0.000 0.511 227 G N 1.548 110.351 108.800 0.005 0.000 2.690 227 G HA2 -0.414 3.546 3.960 0.001 0.000 0.334 227 G HA3 -0.414 3.546 3.960 0.001 0.000 0.334 227 G C 1.345 176.245 174.900 -0.000 0.000 1.250 227 G CA 1.505 46.607 45.100 0.004 0.000 0.994 227 G HN 1.450 nan 8.290 nan 0.000 0.549 228 S N 0.518 116.218 115.700 0.000 0.000 2.370 228 S HA 0.016 4.486 4.470 0.001 0.000 0.226 228 S C 2.774 177.371 174.600 -0.004 0.000 1.033 228 S CA 2.362 60.561 58.200 -0.002 0.000 1.011 228 S CB -0.676 62.524 63.200 -0.000 0.000 0.852 228 S HN 1.764 nan 8.310 nan 0.000 0.457 229 A N 0.591 123.408 122.820 -0.005 0.000 2.014 229 A HA 0.108 4.429 4.320 0.001 0.000 0.218 229 A C 2.051 179.627 177.584 -0.014 0.000 1.163 229 A CA 1.297 53.329 52.037 -0.008 0.000 0.652 229 A CB -0.553 18.442 19.000 -0.008 0.000 0.808 229 A HN 0.554 nan 8.150 nan 0.000 0.449 230 L N -0.845 120.371 121.223 -0.013 0.000 2.179 230 L HA -0.016 4.324 4.340 0.001 0.000 0.208 230 L C 2.317 179.178 176.870 -0.016 0.000 1.096 230 L CA 2.224 57.054 54.840 -0.016 0.000 0.779 230 L CB -0.604 41.448 42.059 -0.011 0.000 0.922 230 L HN 0.422 nan 8.230 nan 0.000 0.443 231 Q N 0.235 120.029 119.800 -0.011 0.000 2.050 231 Q HA -0.130 4.210 4.340 0.001 0.000 0.202 231 Q C 2.164 178.156 176.000 -0.013 0.000 0.980 231 Q CA 2.290 58.087 55.803 -0.011 0.000 0.840 231 Q CB -0.520 28.213 28.738 -0.007 0.000 0.898 231 Q HN 0.561 nan 8.270 nan 0.000 0.424 232 A N -0.537 122.275 122.820 -0.013 0.000 2.070 232 A HA -0.084 4.236 4.320 0.001 0.000 0.220 232 A C 1.886 179.459 177.584 -0.019 0.000 1.159 232 A CA 1.119 53.147 52.037 -0.014 0.000 0.656 232 A CB -0.452 18.541 19.000 -0.011 0.000 0.800 232 A HN 0.430 nan 8.150 nan 0.000 0.453 233 L N -1.546 119.663 121.223 -0.024 0.000 2.446 233 L HA 0.279 4.619 4.340 0.001 0.000 0.219 233 L C 0.600 177.449 176.870 -0.035 0.000 1.116 233 L CA 0.625 55.445 54.840 -0.033 0.000 0.844 233 L CB 0.026 42.060 42.059 -0.041 0.000 0.970 233 L HN 0.414 nan 8.230 nan 0.000 0.457 234 L N 0.000 121.206 121.223 -0.028 0.000 2.949 234 L HA 0.000 4.340 4.340 0.001 0.000 0.249 234 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 234 L CB 0.000 42.044 42.059 -0.024 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502