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 1tyh_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKFSEECRSA AAEWWEGSFV HPFVQGIGDG TLPIDRFKYY VLQDSYYLTH DATA SEQUENCE FAKVQSFGAA YAKDLYTTGR XASHAQGTYE AEXALHREFA ELLEISEEER DATA SEQUENCE KAFKPSPTAY SYTSHXYRSV LSGNFAEILA ALLPCYWLYY EVGEKLLHCD DATA SEQUENCE PGHPIYQKWI GTYGGDWFRQ QVEEQINRFD ELAENSTEEV RAKXKENFVI DATA SEQUENCE SSYYEYQFWG XAYRKEGWSD S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.921 176.870 0.084 0.000 1.165 1 L CA 0.000 54.877 54.840 0.061 0.000 0.813 1 L CB 0.000 42.091 42.059 0.054 0.000 0.961 2 K N 2.123 122.585 120.400 0.103 0.000 2.267 2 K HA 0.749 5.070 4.320 0.001 0.000 0.246 2 K C 0.690 177.417 176.600 0.211 0.000 0.954 2 K CA -0.648 55.730 56.287 0.151 0.000 0.824 2 K CB 2.391 34.973 32.500 0.136 0.000 1.167 2 K HN 0.561 nan 8.250 nan 0.000 0.431 3 F N 2.443 122.448 119.950 0.092 0.000 2.192 3 F HA -0.277 4.251 4.527 0.001 0.000 0.301 3 F C 2.256 178.171 175.800 0.191 0.000 1.079 3 F CA 2.212 60.286 58.000 0.123 0.000 1.303 3 F CB -0.218 38.844 39.000 0.103 0.000 1.024 3 F HN 0.763 nan 8.300 nan 0.000 0.494 4 S N -0.290 115.577 115.700 0.279 0.000 2.356 4 S HA -0.220 4.251 4.470 0.001 0.000 0.223 4 S C 1.862 176.471 174.600 0.016 0.000 1.032 4 S CA 1.392 59.643 58.200 0.085 0.000 1.005 4 S CB -0.814 62.453 63.200 0.113 0.000 0.867 4 S HN 0.513 nan 8.310 nan 0.000 0.449 5 E N 1.360 121.623 120.200 0.105 0.000 2.110 5 E HA -0.170 4.181 4.350 0.001 0.000 0.193 5 E C 2.158 178.660 176.600 -0.164 0.000 0.988 5 E CA 1.161 57.578 56.400 0.029 0.000 0.804 5 E CB -0.311 29.433 29.700 0.074 0.000 0.745 5 E HN 0.832 nan 8.360 nan 0.000 0.458 6 E N 0.580 120.670 120.200 -0.182 0.000 2.077 6 E HA -0.169 4.182 4.350 0.001 0.000 0.193 6 E C 2.063 178.435 176.600 -0.380 0.000 0.989 6 E CA 1.260 57.518 56.400 -0.237 0.000 0.800 6 E CB 0.009 29.584 29.700 -0.208 0.000 0.746 6 E HN 0.182 nan 8.360 nan 0.000 0.452 7 C N 0.650 119.582 119.300 -0.614 0.000 2.435 7 C HA -0.019 4.442 4.460 0.001 0.000 0.279 7 C C 2.735 177.369 174.990 -0.595 0.000 1.321 7 C CA 0.683 59.251 59.018 -0.751 0.000 1.752 7 C CB -1.084 25.853 27.740 -1.338 0.000 1.959 7 C HN 0.456 nan 8.230 nan 0.000 0.500 8 R N 0.917 121.020 120.500 -0.662 0.000 2.092 8 R HA -0.104 4.236 4.340 0.001 0.000 0.231 8 R C 2.203 178.167 176.300 -0.559 0.000 1.119 8 R CA 1.597 57.216 56.100 -0.802 0.000 0.970 8 R CB -0.242 29.374 30.300 -1.140 0.000 0.864 8 R HN 0.430 nan 8.270 nan 0.000 0.440 9 S N 0.380 115.865 115.700 -0.359 0.000 2.368 9 S HA -0.106 4.365 4.470 0.001 0.000 0.225 9 S C 1.874 176.383 174.600 -0.152 0.000 1.030 9 S CA 1.176 59.242 58.200 -0.224 0.000 0.999 9 S CB -0.088 63.019 63.200 -0.155 0.000 0.844 9 S HN 0.549 nan 8.310 nan 0.000 0.459 10 A N 0.689 123.437 122.820 -0.119 0.000 2.067 10 A HA 0.303 4.623 4.320 0.001 0.000 0.219 10 A C 1.903 179.559 177.584 0.120 0.000 1.158 10 A CA 1.338 53.370 52.037 -0.008 0.000 0.661 10 A CB -0.432 18.569 19.000 0.001 0.000 0.801 10 A HN 0.482 nan 8.150 nan 0.000 0.452 11 A N -1.065 121.821 122.820 0.110 0.000 2.387 11 A HA 0.605 4.925 4.320 0.001 0.000 0.234 11 A C 1.968 179.676 177.584 0.207 0.000 1.253 11 A CA 1.003 53.264 52.037 0.372 0.000 0.894 11 A CB -0.605 18.681 19.000 0.476 0.000 0.963 11 A HN 0.837 nan 8.150 nan 0.000 0.508 12 A N 0.828 123.613 122.820 -0.059 0.000 1.894 12 A HA -0.329 3.991 4.320 0.001 0.000 0.220 12 A C 1.911 179.391 177.584 -0.173 0.000 1.237 12 A CA 2.199 54.169 52.037 -0.112 0.000 0.660 12 A CB -0.780 18.134 19.000 -0.143 0.000 0.835 12 A HN 0.656 nan 8.150 nan 0.000 0.461 13 E N -1.234 118.690 120.200 -0.460 0.000 2.068 13 E HA -0.255 4.096 4.350 0.001 0.000 0.207 13 E C 1.872 177.999 176.600 -0.789 0.000 1.032 13 E CA 1.928 57.839 56.400 -0.815 0.000 0.839 13 E CB -0.252 28.531 29.700 -1.529 0.000 0.758 13 E HN 0.854 nan 8.360 nan 0.000 0.457 14 W N -1.246 119.978 121.300 -0.127 0.000 2.584 14 W HA -0.081 4.580 4.660 0.000 0.000 0.264 14 W C 1.655 178.185 176.519 0.018 0.000 1.264 14 W CA -0.163 57.083 57.345 -0.166 0.000 1.306 14 W CB -0.809 28.619 29.460 -0.052 0.000 1.110 14 W HN 0.315 nan 8.180 nan 0.000 0.606 15 W N 1.152 122.406 121.300 -0.076 0.000 2.444 15 W HA -0.063 4.598 4.660 0.001 0.000 0.308 15 W C 2.367 178.488 176.519 -0.664 0.000 1.183 15 W CA 1.178 58.361 57.345 -0.271 0.000 1.340 15 W CB -0.908 28.427 29.460 -0.208 0.000 1.138 15 W HN -0.113 nan 8.180 nan 0.000 0.510 16 E N -0.693 119.416 120.200 -0.153 0.000 2.150 16 E HA -0.108 4.242 4.350 0.001 0.000 0.193 16 E C 2.378 178.925 176.600 -0.088 0.000 0.985 16 E CA 1.144 57.489 56.400 -0.092 0.000 0.814 16 E CB -0.693 29.050 29.700 0.071 0.000 0.752 16 E HN 0.313 nan 8.360 nan 0.000 0.466 17 G N 0.788 109.533 108.800 -0.092 0.000 2.432 17 G HA2 -0.247 3.714 3.960 0.001 0.000 0.219 17 G HA3 -0.247 3.714 3.960 0.001 0.000 0.219 17 G C 1.667 176.735 174.900 0.281 0.000 1.135 17 G CA 0.716 45.857 45.100 0.068 0.000 0.767 17 G HN 0.150 nan 8.290 nan 0.000 0.550 18 S N 0.767 116.536 115.700 0.116 0.000 2.368 18 S HA -0.029 4.442 4.470 0.001 0.000 0.224 18 S C 1.913 176.419 174.600 -0.155 0.000 1.029 18 S CA 0.758 58.929 58.200 -0.048 0.000 0.988 18 S CB -0.342 62.841 63.200 -0.028 0.000 0.838 18 S HN 0.306 nan 8.310 nan 0.000 0.462 19 F N 1.422 121.370 119.950 -0.002 0.000 2.307 19 F HA -0.028 4.500 4.527 0.001 0.000 0.301 19 F C 1.931 177.691 175.800 -0.067 0.000 1.076 19 F CA 0.246 58.218 58.000 -0.046 0.000 1.383 19 F CB -0.882 38.125 39.000 0.011 0.000 1.055 19 F HN 0.157 nan 8.300 nan 0.000 0.526 20 V N -3.945 116.043 119.914 0.122 0.000 3.276 20 V HA 0.229 4.349 4.120 0.001 0.000 0.319 20 V C 0.562 176.641 176.094 -0.026 0.000 1.427 20 V CA -0.425 61.897 62.300 0.036 0.000 1.102 20 V CB -0.998 30.849 31.823 0.041 0.000 1.020 20 V HN 0.198 nan 8.190 nan 0.000 0.456 21 H N 2.468 121.447 119.070 -0.153 0.000 2.732 21 H HA 0.273 4.830 4.556 0.001 0.000 0.351 21 H C -1.858 173.279 175.328 -0.317 0.000 1.090 21 H CA -1.218 54.689 56.048 -0.236 0.000 1.431 21 H CB 2.215 31.773 29.762 -0.340 0.000 1.447 21 H HN 0.076 nan 8.280 nan 0.000 0.582 22 P HA -0.219 nan 4.420 nan 0.000 0.216 22 P C 1.472 178.627 177.300 -0.243 0.000 1.157 22 P CA 1.279 64.100 63.100 -0.464 0.000 0.880 22 P CB -0.149 30.956 31.700 -0.992 0.000 0.791 23 F N 0.337 120.205 119.950 -0.136 0.000 2.043 23 F HA -0.250 4.277 4.527 0.000 0.000 0.297 23 F C 2.106 177.670 175.800 -0.394 0.000 1.121 23 F CA 1.591 59.515 58.000 -0.127 0.000 1.199 23 F CB -1.015 37.924 39.000 -0.102 0.000 0.968 23 F HN -0.303 nan 8.300 nan 0.000 0.478 24 V N 0.442 120.093 119.914 -0.438 0.000 2.282 24 V HA -0.387 3.733 4.120 0.001 0.000 0.249 24 V C 2.349 178.158 176.094 -0.475 0.000 1.057 24 V CA 2.409 64.323 62.300 -0.645 0.000 1.032 24 V CB -1.016 30.392 31.823 -0.692 0.000 0.645 24 V HN 0.441 nan 8.190 nan 0.000 0.447 25 Q N -0.013 119.589 119.800 -0.330 0.000 2.096 25 Q HA -0.175 4.166 4.340 0.001 0.000 0.204 25 Q C 2.397 178.216 176.000 -0.301 0.000 0.982 25 Q CA 1.726 57.378 55.803 -0.251 0.000 0.850 25 Q CB -0.597 28.031 28.738 -0.184 0.000 0.901 25 Q HN 0.745 nan 8.270 nan 0.000 0.422 26 G N 0.668 109.243 108.800 -0.376 0.000 2.448 26 G HA2 -0.207 3.754 3.960 0.001 0.000 0.219 26 G HA3 -0.207 3.754 3.960 0.001 0.000 0.219 26 G C 1.364 175.889 174.900 -0.624 0.000 1.127 26 G CA 0.500 45.353 45.100 -0.413 0.000 0.766 26 G HN 0.228 nan 8.290 nan 0.000 0.552 27 I N 0.887 120.963 120.570 -0.824 0.000 2.333 27 I HA 0.005 4.176 4.170 0.001 0.000 0.246 27 I C 3.083 178.930 176.117 -0.451 0.000 1.106 27 I CA 0.773 61.488 61.300 -0.975 0.000 1.411 27 I CB -0.450 36.954 38.000 -0.994 0.000 1.082 27 I HN 0.224 nan 8.210 nan 0.000 0.420 28 G N 1.745 110.344 108.800 -0.335 0.000 2.491 28 G HA2 -0.322 3.639 3.960 0.001 0.000 0.218 28 G HA3 -0.322 3.639 3.960 0.001 0.000 0.218 28 G C 1.035 175.842 174.900 -0.156 0.000 1.180 28 G CA 1.528 46.510 45.100 -0.196 0.000 0.774 28 G HN 0.574 nan 8.290 nan 0.000 0.562 29 D N -1.167 119.142 120.400 -0.151 0.000 2.339 29 D HA 0.286 4.927 4.640 0.001 0.000 0.217 29 D C 1.679 177.957 176.300 -0.036 0.000 1.050 29 D CA 0.574 54.518 54.000 -0.093 0.000 0.856 29 D CB -0.467 40.284 40.800 -0.083 0.000 0.922 29 D HN 0.524 nan 8.370 nan 0.000 0.518 30 G N 0.500 109.280 108.800 -0.032 0.000 2.187 30 G HA2 -0.375 3.586 3.960 0.001 0.000 0.261 30 G HA3 -0.375 3.586 3.960 0.001 0.000 0.261 30 G C 1.139 176.128 174.900 0.148 0.000 1.000 30 G CA 1.200 46.412 45.100 0.187 0.000 0.718 30 G HN 0.639 nan 8.290 nan 0.000 0.519 31 T N -2.346 112.205 114.554 -0.006 0.000 3.067 31 T HA 0.381 4.731 4.350 0.001 0.000 0.257 31 T C 1.352 176.029 174.700 -0.038 0.000 1.105 31 T CA 0.618 62.717 62.100 -0.001 0.000 1.104 31 T CB 0.295 69.151 68.868 -0.021 0.000 0.925 31 T HN 1.078 nan 8.240 nan 0.000 0.498 32 L N 3.413 124.556 121.223 -0.132 0.000 2.601 32 L HA 0.286 4.627 4.340 0.001 0.000 0.277 32 L C -2.575 174.270 176.870 -0.041 0.000 1.219 32 L CA -1.290 53.453 54.840 -0.161 0.000 0.915 32 L CB -0.066 41.702 42.059 -0.485 0.000 1.160 32 L HN -0.040 nan 8.230 nan 0.000 0.494 33 P HA 0.013 nan 4.420 nan 0.000 0.267 33 P C 0.649 177.987 177.300 0.063 0.000 1.205 33 P CA -0.080 63.016 63.100 -0.006 0.000 0.765 33 P CB 0.653 32.334 31.700 -0.031 0.000 0.828 34 I N 3.879 124.468 120.570 0.031 0.000 2.335 34 I HA -0.251 3.920 4.170 0.001 0.000 0.251 34 I C 1.699 177.922 176.117 0.178 0.000 1.129 34 I CA 1.690 63.038 61.300 0.081 0.000 1.402 34 I CB -0.553 37.418 38.000 -0.048 0.000 1.069 34 I HN 0.436 nan 8.210 nan 0.000 0.424 35 D N -0.018 120.453 120.400 0.119 0.000 2.219 35 D HA -0.228 4.413 4.640 0.001 0.000 0.205 35 D C 1.980 178.396 176.300 0.193 0.000 0.970 35 D CA 1.002 55.083 54.000 0.134 0.000 0.851 35 D CB -0.394 40.451 40.800 0.074 0.000 0.943 35 D HN 0.415 nan 8.370 nan 0.000 0.488 36 R N -0.765 119.856 120.500 0.201 0.000 2.093 36 R HA 0.030 4.371 4.340 0.001 0.000 0.224 36 R C 2.172 178.759 176.300 0.479 0.000 1.101 36 R CA 0.546 56.801 56.100 0.259 0.000 0.979 36 R CB -0.498 29.902 30.300 0.168 0.000 0.877 36 R HN 0.142 nan 8.270 nan 0.000 0.441 37 F N 2.535 122.684 119.950 0.333 0.000 2.365 37 F HA -0.091 4.436 4.527 0.000 0.000 0.300 37 F C 2.316 178.376 175.800 0.433 0.000 1.090 37 F CA 1.149 59.412 58.000 0.437 0.000 1.408 37 F CB 0.093 39.319 39.000 0.378 0.000 1.060 37 F HN -0.214 nan 8.300 nan 0.000 0.534 38 K N -0.143 120.485 120.400 0.381 0.000 2.007 38 K HA -0.246 4.074 4.320 0.001 0.000 0.206 38 K C 2.182 178.879 176.600 0.160 0.000 1.047 38 K CA 1.749 58.177 56.287 0.236 0.000 0.937 38 K CB -1.159 31.464 32.500 0.205 0.000 0.718 38 K HN 0.401 nan 8.250 nan 0.000 0.438 39 Y N 0.674 121.030 120.300 0.094 0.000 2.081 39 Y HA -0.362 4.189 4.550 0.001 0.000 0.280 39 Y C 2.388 178.281 175.900 -0.012 0.000 1.163 39 Y CA 2.475 60.604 58.100 0.048 0.000 1.135 39 Y CB -0.856 37.634 38.460 0.050 0.000 0.970 39 Y HN 0.233 nan 8.280 nan 0.000 0.498 40 Y N 0.220 120.548 120.300 0.046 0.000 2.114 40 Y HA -0.304 4.246 4.550 0.000 0.000 0.282 40 Y C 2.288 178.047 175.900 -0.234 0.000 1.165 40 Y CA 2.293 60.291 58.100 -0.171 0.000 1.148 40 Y CB -0.874 37.524 38.460 -0.104 0.000 0.972 40 Y HN 0.035 nan 8.280 nan 0.000 0.504 41 V N 0.524 120.259 119.914 -0.298 0.000 2.407 41 V HA -0.323 3.798 4.120 0.001 0.000 0.248 41 V C 2.433 178.321 176.094 -0.344 0.000 1.055 41 V CA 2.028 64.126 62.300 -0.336 0.000 1.049 41 V CB -0.747 30.998 31.823 -0.130 0.000 0.662 41 V HN 0.459 nan 8.190 nan 0.000 0.455 42 L N -0.728 120.270 121.223 -0.374 0.000 2.005 42 L HA -0.154 4.186 4.340 0.001 0.000 0.207 42 L C 2.759 179.283 176.870 -0.576 0.000 1.072 42 L CA 1.339 55.820 54.840 -0.598 0.000 0.744 42 L CB -0.788 40.860 42.059 -0.684 0.000 0.895 42 L HN 0.250 nan 8.230 nan 0.000 0.433 43 Q N -0.222 119.343 119.800 -0.392 0.000 2.181 43 Q HA -0.262 4.079 4.340 0.001 0.000 0.205 43 Q C 1.689 177.771 176.000 0.137 0.000 0.980 43 Q CA 1.731 57.496 55.803 -0.064 0.000 0.862 43 Q CB -0.426 28.115 28.738 -0.329 0.000 0.905 43 Q HN 0.484 nan 8.270 nan 0.000 0.429 44 D N -0.253 120.072 120.400 -0.126 0.000 2.234 44 D HA -0.057 4.583 4.640 0.001 0.000 0.205 44 D C 1.915 178.203 176.300 -0.021 0.000 0.962 44 D CA 0.767 54.730 54.000 -0.061 0.000 0.855 44 D CB 0.117 40.660 40.800 -0.429 0.000 0.951 44 D HN 0.027 nan 8.370 nan 0.000 0.500 45 S N -1.443 114.203 115.700 -0.090 0.000 2.383 45 S HA -0.185 4.286 4.470 0.001 0.000 0.227 45 S C 1.848 176.463 174.600 0.026 0.000 1.026 45 S CA 0.727 58.881 58.200 -0.076 0.000 0.981 45 S CB -0.485 62.625 63.200 -0.150 0.000 0.818 45 S HN 0.469 nan 8.310 nan 0.000 0.472 46 Y N 0.839 121.141 120.300 0.003 0.000 2.145 46 Y HA -0.185 4.366 4.550 0.002 0.000 0.286 46 Y C 2.080 178.066 175.900 0.144 0.000 1.145 46 Y CA 2.096 60.284 58.100 0.147 0.000 1.148 46 Y CB -1.010 37.688 38.460 0.396 0.000 0.981 46 Y HN 0.423 nan 8.280 nan 0.000 0.507 47 Y N 0.583 120.916 120.300 0.055 0.000 2.081 47 Y HA -0.316 4.235 4.550 0.001 0.000 0.280 47 Y C 2.174 177.941 175.900 -0.222 0.000 1.163 47 Y CA 2.285 60.288 58.100 -0.162 0.000 1.135 47 Y CB -0.785 37.500 38.460 -0.291 0.000 0.970 47 Y HN 0.198 nan 8.280 nan 0.000 0.498 48 L N -0.884 120.231 121.223 -0.179 0.000 2.042 48 L HA -0.297 4.043 4.340 0.001 0.000 0.210 48 L C 2.387 179.140 176.870 -0.195 0.000 1.076 48 L CA 1.890 56.601 54.840 -0.215 0.000 0.749 48 L CB -1.122 40.871 42.059 -0.110 0.000 0.893 48 L HN 0.243 nan 8.230 nan 0.000 0.432 49 T N -1.722 112.689 114.554 -0.238 0.000 2.635 49 T HA -0.232 4.118 4.350 0.001 0.000 0.267 49 T C 1.828 176.315 174.700 -0.356 0.000 1.040 49 T CA 1.573 63.498 62.100 -0.291 0.000 1.156 49 T CB -0.347 68.270 68.868 -0.418 0.000 0.863 49 T HN 0.380 nan 8.240 nan 0.000 0.430 50 H N -0.597 118.288 119.070 -0.308 0.000 2.395 50 H HA 0.058 4.614 4.556 0.001 0.000 0.299 50 H C 2.097 177.168 175.328 -0.428 0.000 1.070 50 H CA 0.854 56.698 56.048 -0.340 0.000 1.356 50 H CB -0.662 28.819 29.762 -0.468 0.000 1.401 50 H HN 0.339 nan 8.280 nan 0.000 0.524 51 F N 1.691 121.276 119.950 -0.608 0.000 2.161 51 F HA -0.189 4.338 4.527 0.001 0.000 0.300 51 F C 2.545 178.154 175.800 -0.319 0.000 1.089 51 F CA 1.204 58.829 58.000 -0.625 0.000 1.282 51 F CB -0.182 38.349 39.000 -0.782 0.000 1.010 51 F HN 0.113 nan 8.300 nan 0.000 0.485 52 A N -0.260 122.505 122.820 -0.092 0.000 1.930 52 A HA -0.153 4.168 4.320 0.001 0.000 0.217 52 A C 2.233 179.753 177.584 -0.107 0.000 1.175 52 A CA 1.567 53.568 52.037 -0.060 0.000 0.627 52 A CB -0.539 18.462 19.000 0.003 0.000 0.815 52 A HN 0.415 nan 8.150 nan 0.000 0.443 53 K N -0.459 119.883 120.400 -0.097 0.000 2.025 53 K HA -0.057 4.264 4.320 0.001 0.000 0.207 53 K C 1.851 178.446 176.600 -0.008 0.000 1.049 53 K CA 1.434 57.698 56.287 -0.038 0.000 0.933 53 K CB -0.345 32.252 32.500 0.162 0.000 0.714 53 K HN 0.265 nan 8.250 nan 0.000 0.438 54 V N 1.620 121.490 119.914 -0.074 0.000 2.407 54 V HA -0.271 3.850 4.120 0.001 0.000 0.248 54 V C 2.247 178.305 176.094 -0.060 0.000 1.055 54 V CA 1.669 63.953 62.300 -0.026 0.000 1.049 54 V CB -0.478 31.134 31.823 -0.353 0.000 0.662 54 V HN 0.358 nan 8.190 nan 0.000 0.455 55 Q N -0.336 119.330 119.800 -0.224 0.000 2.135 55 Q HA -0.188 4.153 4.340 0.001 0.000 0.204 55 Q C 2.496 178.477 176.000 -0.031 0.000 0.981 55 Q CA 1.959 57.670 55.803 -0.152 0.000 0.856 55 Q CB -0.148 28.491 28.738 -0.164 0.000 0.902 55 Q HN 0.654 nan 8.270 nan 0.000 0.425 56 S N -0.007 115.651 115.700 -0.070 0.000 2.368 56 S HA -0.087 4.383 4.470 0.001 0.000 0.224 56 S C 1.502 176.057 174.600 -0.075 0.000 1.029 56 S CA 0.861 58.994 58.200 -0.112 0.000 0.988 56 S CB -0.310 62.759 63.200 -0.219 0.000 0.838 56 S HN 0.323 nan 8.310 nan 0.000 0.462 57 F N 2.097 122.067 119.950 0.034 0.000 2.161 57 F HA -0.097 4.430 4.527 0.001 0.000 0.300 57 F C 2.648 178.560 175.800 0.187 0.000 1.089 57 F CA 0.826 58.891 58.000 0.108 0.000 1.282 57 F CB -0.824 38.276 39.000 0.168 0.000 1.010 57 F HN 0.318 nan 8.300 nan 0.000 0.485 58 G N -0.273 108.727 108.800 0.333 0.000 2.446 58 G HA2 -0.287 3.674 3.960 0.001 0.000 0.217 58 G HA3 -0.287 3.674 3.960 0.001 0.000 0.217 58 G C 1.863 176.971 174.900 0.347 0.000 1.168 58 G CA 0.932 46.274 45.100 0.404 0.000 0.771 58 G HN 0.460 nan 8.290 nan 0.000 0.551 59 A N 1.379 124.280 122.820 0.134 0.000 1.865 59 A HA 0.192 4.513 4.320 0.001 0.000 0.217 59 A C 2.883 180.438 177.584 -0.049 0.000 1.191 59 A CA 2.636 54.664 52.037 -0.016 0.000 0.623 59 A CB -1.105 17.862 19.000 -0.056 0.000 0.826 59 A HN 1.016 nan 8.150 nan 0.000 0.444 60 A N -2.003 120.788 122.820 -0.048 0.000 1.997 60 A HA -0.164 4.157 4.320 0.001 0.000 0.221 60 A C 1.856 179.299 177.584 -0.236 0.000 1.172 60 A CA 1.880 53.815 52.037 -0.171 0.000 0.645 60 A CB -0.701 18.161 19.000 -0.229 0.000 0.813 60 A HN 0.645 nan 8.150 nan 0.000 0.454 61 Y N -0.906 119.442 120.300 0.080 0.000 2.458 61 Y HA 0.518 5.068 4.550 0.001 0.000 0.256 61 Y C 1.390 177.269 175.900 -0.036 0.000 1.159 61 Y CA -0.491 57.654 58.100 0.075 0.000 1.261 61 Y CB -0.279 38.280 38.460 0.166 0.000 1.119 61 Y HN 0.321 nan 8.280 nan 0.000 0.524 62 A N 0.300 123.041 122.820 -0.130 0.000 2.462 62 A HA 0.139 4.460 4.320 0.001 0.000 0.243 62 A C 1.342 178.775 177.584 -0.251 0.000 1.076 62 A CA -0.281 51.437 52.037 -0.531 0.000 0.773 62 A CB 0.530 19.122 19.000 -0.679 0.000 1.010 62 A HN 0.251 nan 8.150 nan 0.000 0.493 63 K N 0.788 121.049 120.400 -0.231 0.000 2.097 63 K HA -0.049 4.272 4.320 0.001 0.000 0.205 63 K C 0.456 176.998 176.600 -0.097 0.000 1.050 63 K CA 1.768 57.991 56.287 -0.107 0.000 0.938 63 K CB 0.066 32.526 32.500 -0.067 0.000 0.718 63 K HN 0.927 nan 8.250 nan 0.000 0.442 64 D N -0.329 119.996 120.400 -0.126 0.000 2.185 64 D HA 0.005 4.645 4.640 0.001 0.000 0.247 64 D C 0.881 177.140 176.300 -0.068 0.000 1.027 64 D CA -0.484 53.477 54.000 -0.066 0.000 0.861 64 D CB 1.605 42.395 40.800 -0.017 0.000 1.202 64 D HN -0.164 nan 8.370 nan 0.000 0.453 65 L N 2.600 123.808 121.223 -0.025 0.000 2.129 65 L HA -0.201 4.140 4.340 0.001 0.000 0.212 65 L C 2.002 178.887 176.870 0.025 0.000 1.087 65 L CA 1.552 56.382 54.840 -0.017 0.000 0.757 65 L CB -1.114 40.944 42.059 -0.002 0.000 0.896 65 L HN 0.705 nan 8.230 nan 0.000 0.434 66 Y N -0.270 119.977 120.300 -0.088 0.000 2.070 66 Y HA -0.344 4.207 4.550 0.001 0.000 0.280 66 Y C 2.351 178.185 175.900 -0.109 0.000 1.148 66 Y CA 2.210 60.260 58.100 -0.083 0.000 1.125 66 Y CB -0.310 38.108 38.460 -0.071 0.000 0.975 66 Y HN 0.222 nan 8.280 nan 0.000 0.492 67 T N -0.281 114.045 114.554 -0.380 0.000 2.684 67 T HA -0.211 4.139 4.350 0.001 0.000 0.267 67 T C 1.630 176.106 174.700 -0.373 0.000 1.036 67 T CA 2.043 63.829 62.100 -0.524 0.000 1.148 67 T CB -0.764 67.809 68.868 -0.491 0.000 0.863 67 T HN 0.456 nan 8.240 nan 0.000 0.436 68 T N 1.188 115.580 114.554 -0.269 0.000 2.685 68 T HA -0.134 4.216 4.350 0.001 0.000 0.268 68 T C 2.192 176.800 174.700 -0.153 0.000 1.034 68 T CA 1.506 63.492 62.100 -0.191 0.000 1.149 68 T CB -0.842 67.946 68.868 -0.135 0.000 0.860 68 T HN 0.567 nan 8.240 nan 0.000 0.449 69 G N 1.536 110.256 108.800 -0.133 0.000 2.396 69 G HA2 -0.057 3.904 3.960 0.001 0.000 0.214 69 G HA3 -0.057 3.904 3.960 0.001 0.000 0.214 69 G C 1.079 175.898 174.900 -0.135 0.000 1.166 69 G CA -0.074 44.975 45.100 -0.084 0.000 0.793 69 G HN 0.241 nan 8.290 nan 0.000 0.533 73 S N 0.168 115.873 115.700 0.009 0.000 2.354 73 S HA -0.263 4.208 4.470 0.001 0.000 0.219 73 S C 1.736 176.481 174.600 0.241 0.000 1.035 73 S CA 2.197 60.464 58.200 0.113 0.000 1.037 73 S CB -0.774 62.499 63.200 0.121 0.000 0.956 73 S HN 0.713 nan 8.310 nan 0.000 0.428 74 H N 0.589 119.704 119.070 0.076 0.000 2.390 74 H HA -0.098 4.458 4.556 0.001 0.000 0.298 74 H C 2.475 177.887 175.328 0.140 0.000 1.106 74 H CA 0.880 57.005 56.048 0.128 0.000 1.297 74 H CB -0.282 29.559 29.762 0.132 0.000 1.375 74 H HN 0.571 nan 8.280 nan 0.000 0.509 75 A N 0.960 123.905 122.820 0.208 0.000 1.940 75 A HA -0.250 4.071 4.320 0.001 0.000 0.219 75 A C 2.267 179.940 177.584 0.148 0.000 1.176 75 A CA 1.813 53.924 52.037 0.124 0.000 0.631 75 A CB -0.509 18.513 19.000 0.036 0.000 0.814 75 A HN 0.486 nan 8.150 nan 0.000 0.446 76 Q N -0.844 119.050 119.800 0.156 0.000 2.137 76 Q HA -0.025 4.316 4.340 0.001 0.000 0.198 76 Q C 2.047 178.204 176.000 0.261 0.000 0.960 76 Q CA 1.128 57.041 55.803 0.183 0.000 0.847 76 Q CB -0.451 28.367 28.738 0.133 0.000 0.915 76 Q HN 0.568 nan 8.270 nan 0.000 0.448 77 G N -0.036 108.915 108.800 0.252 0.000 2.440 77 G HA2 -0.279 3.681 3.960 0.001 0.000 0.218 77 G HA3 -0.279 3.681 3.960 0.001 0.000 0.218 77 G C 1.352 176.405 174.900 0.255 0.000 1.154 77 G CA 1.365 46.626 45.100 0.268 0.000 0.767 77 G HN 0.364 nan 8.290 nan 0.000 0.552 78 T N 0.017 114.722 114.554 0.251 0.000 2.684 78 T HA -0.215 4.136 4.350 0.001 0.000 0.267 78 T C 1.943 176.728 174.700 0.141 0.000 1.036 78 T CA 1.465 63.688 62.100 0.206 0.000 1.148 78 T CB -0.383 68.616 68.868 0.218 0.000 0.863 78 T HN 0.421 nan 8.240 nan 0.000 0.436 79 Y N 2.333 122.674 120.300 0.069 0.000 2.081 79 Y HA -0.221 4.329 4.550 0.001 0.000 0.280 79 Y C 2.231 178.150 175.900 0.033 0.000 1.163 79 Y CA 1.699 59.820 58.100 0.034 0.000 1.135 79 Y CB -0.517 37.959 38.460 0.027 0.000 0.970 79 Y HN 0.325 nan 8.280 nan 0.000 0.498 80 E N 0.512 120.576 120.200 -0.228 0.000 2.070 80 E HA -0.278 4.072 4.350 0.001 0.000 0.197 80 E C 2.430 178.868 176.600 -0.270 0.000 1.004 80 E CA 1.159 57.372 56.400 -0.312 0.000 0.805 80 E CB -0.509 29.176 29.700 -0.024 0.000 0.744 80 E HN 0.609 nan 8.360 nan 0.000 0.451 81 A N 1.679 124.425 122.820 -0.123 0.000 1.842 81 A HA -0.228 4.093 4.320 0.001 0.000 0.217 81 A C 1.436 178.930 177.584 -0.150 0.000 1.206 81 A CA 1.353 53.330 52.037 -0.101 0.000 0.630 81 A CB -0.728 18.277 19.000 0.008 0.000 0.839 81 A HN 0.264 nan 8.150 nan 0.000 0.447 85 L N -0.333 120.877 121.223 -0.022 0.000 2.201 85 L HA 0.257 4.597 4.340 0.001 0.000 0.212 85 L C 2.320 179.204 176.870 0.023 0.000 1.105 85 L CA 3.105 57.885 54.840 -0.099 0.000 0.775 85 L CB -2.600 39.247 42.059 -0.354 0.000 0.913 85 L HN 1.373 nan 8.230 nan 0.000 0.440 86 H N -1.713 117.361 119.070 0.006 0.000 2.524 86 H HA 0.669 5.225 4.556 0.001 0.000 0.280 86 H C 2.147 177.518 175.328 0.071 0.000 1.018 86 H CA 1.704 57.772 56.048 0.033 0.000 1.165 86 H CB -0.356 29.393 29.762 -0.021 0.000 1.411 86 H HN 0.873 nan 8.280 nan 0.000 0.569 87 R N 0.288 120.853 120.500 0.108 0.000 1.966 87 R HA 0.243 4.583 4.340 0.001 0.000 0.191 87 R C 1.984 178.354 176.300 0.118 0.000 1.542 87 R CA 0.986 57.138 56.100 0.086 0.000 1.210 87 R CB -0.928 29.404 30.300 0.052 0.000 1.039 87 R HN 0.585 nan 8.270 nan 0.000 0.476 88 E N -0.124 120.165 120.200 0.148 0.000 2.017 88 E HA -0.146 4.205 4.350 0.001 0.000 0.193 88 E C 1.789 178.451 176.600 0.103 0.000 0.997 88 E CA 1.774 58.225 56.400 0.084 0.000 0.804 88 E CB -0.299 29.421 29.700 0.033 0.000 0.757 88 E HN 0.468 nan 8.360 nan 0.000 0.448 89 F N 1.188 121.190 119.950 0.088 0.000 2.236 89 F HA -0.195 4.332 4.527 0.001 0.000 0.302 89 F C 2.387 178.244 175.800 0.095 0.000 1.073 89 F CA 1.107 59.189 58.000 0.137 0.000 1.336 89 F CB -0.773 38.343 39.000 0.193 0.000 1.040 89 F HN 0.197 nan 8.300 nan 0.000 0.507 90 A N 0.438 123.404 122.820 0.242 0.000 1.835 90 A HA -0.180 4.140 4.320 0.001 0.000 0.215 90 A C 2.253 179.893 177.584 0.093 0.000 1.199 90 A CA 2.337 54.456 52.037 0.138 0.000 0.615 90 A CB -1.451 17.606 19.000 0.095 0.000 0.838 90 A HN 0.356 nan 8.150 nan 0.000 0.444 91 E N -0.331 119.909 120.200 0.067 0.000 2.209 91 E HA -0.072 4.279 4.350 0.001 0.000 0.196 91 E C 1.827 178.439 176.600 0.020 0.000 0.993 91 E CA 1.508 57.928 56.400 0.034 0.000 0.819 91 E CB -0.797 28.914 29.700 0.018 0.000 0.745 91 E HN 0.624 nan 8.360 nan 0.000 0.477 92 L N -1.407 119.824 121.223 0.014 0.000 2.446 92 L HA 0.266 4.607 4.340 0.001 0.000 0.219 92 L C 0.799 177.681 176.870 0.020 0.000 1.116 92 L CA 0.165 54.995 54.840 -0.018 0.000 0.844 92 L CB 0.421 42.424 42.059 -0.093 0.000 0.970 92 L HN 0.183 nan 8.230 nan 0.000 0.457 93 L N 1.046 122.317 121.223 0.080 0.000 2.366 93 L HA 0.311 4.651 4.340 0.001 0.000 0.266 93 L C 0.358 177.279 176.870 0.084 0.000 1.010 93 L CA -0.377 54.527 54.840 0.107 0.000 0.879 93 L CB 1.271 43.449 42.059 0.197 0.000 1.228 93 L HN 0.008 nan 8.230 nan 0.000 0.439 94 E N 5.878 126.113 120.200 0.058 0.000 2.383 94 E HA 0.317 4.668 4.350 0.001 0.000 0.257 94 E C -0.396 176.236 176.600 0.053 0.000 1.079 94 E CA 0.075 56.503 56.400 0.048 0.000 0.934 94 E CB 0.054 29.774 29.700 0.035 0.000 0.978 94 E HN 0.584 nan 8.360 nan 0.000 0.462 95 I N -0.355 120.244 120.570 0.049 0.000 2.499 95 I HA 0.628 4.799 4.170 0.001 0.000 0.288 95 I C 0.152 176.290 176.117 0.035 0.000 1.048 95 I CA -0.944 60.382 61.300 0.043 0.000 1.062 95 I CB 2.289 40.311 38.000 0.036 0.000 1.238 95 I HN 0.326 nan 8.210 nan 0.000 0.426 96 S N 2.696 118.418 115.700 0.036 0.000 2.584 96 S HA 0.428 4.898 4.470 0.001 0.000 0.273 96 S C 1.107 175.728 174.600 0.035 0.000 1.311 96 S CA 0.300 58.520 58.200 0.034 0.000 1.034 96 S CB 1.663 64.885 63.200 0.036 0.000 0.939 96 S HN 0.895 nan 8.310 nan 0.000 0.513 97 E N 1.701 121.921 120.200 0.033 0.000 2.204 97 E HA -0.046 4.305 4.350 0.001 0.000 0.195 97 E C 2.183 178.810 176.600 0.045 0.000 0.990 97 E CA 1.895 58.316 56.400 0.036 0.000 0.821 97 E CB -1.930 27.789 29.700 0.033 0.000 0.750 97 E HN 1.058 nan 8.360 nan 0.000 0.477 98 E N 1.285 121.511 120.200 0.042 0.000 2.097 98 E HA -0.285 4.066 4.350 0.001 0.000 0.196 98 E C 2.012 178.647 176.600 0.060 0.000 1.000 98 E CA 1.454 57.882 56.400 0.045 0.000 0.804 98 E CB -0.574 29.149 29.700 0.039 0.000 0.740 98 E HN 0.721 nan 8.360 nan 0.000 0.454 99 E N -0.557 119.680 120.200 0.063 0.000 2.015 99 E HA -0.157 4.193 4.350 0.001 0.000 0.191 99 E C 2.791 179.459 176.600 0.112 0.000 0.991 99 E CA 1.599 58.049 56.400 0.084 0.000 0.802 99 E CB -0.456 29.285 29.700 0.069 0.000 0.759 99 E HN 0.556 nan 8.360 nan 0.000 0.447 100 R N 1.368 121.916 120.500 0.080 0.000 2.143 100 R HA -0.291 4.049 4.340 0.001 0.000 0.239 100 R C 2.516 178.909 176.300 0.154 0.000 1.126 100 R CA 3.333 59.489 56.100 0.093 0.000 0.927 100 R CB -2.038 28.291 30.300 0.047 0.000 0.860 100 R HN 0.351 nan 8.270 nan 0.000 0.433 101 K N -0.129 120.334 120.400 0.104 0.000 2.074 101 K HA 0.219 4.539 4.320 0.001 0.000 0.209 101 K C 2.414 179.072 176.600 0.096 0.000 1.048 101 K CA 2.038 58.380 56.287 0.092 0.000 0.926 101 K CB -1.082 31.454 32.500 0.061 0.000 0.713 101 K HN 1.204 nan 8.250 nan 0.000 0.444 102 A N -0.363 122.516 122.820 0.099 0.000 2.359 102 A HA 0.486 4.807 4.320 0.001 0.000 0.240 102 A C 0.308 177.951 177.584 0.099 0.000 1.306 102 A CA -0.485 51.597 52.037 0.075 0.000 0.898 102 A CB -0.674 18.364 19.000 0.063 0.000 0.956 102 A HN 0.554 nan 8.150 nan 0.000 0.497 103 F N 1.294 121.247 119.950 0.005 0.000 2.427 103 F HA 0.515 5.042 4.527 0.000 0.000 0.352 103 F C -0.118 175.672 175.800 -0.018 0.000 1.100 103 F CA -0.576 57.418 58.000 -0.010 0.000 1.191 103 F CB 0.769 39.760 39.000 -0.016 0.000 1.128 103 F HN -0.121 nan 8.300 nan 0.000 0.533 104 K N 7.795 127.509 120.400 -1.143 0.000 2.443 104 K HA 0.356 4.677 4.320 0.001 0.000 0.252 104 K C -2.823 173.098 176.600 -1.131 0.000 0.933 104 K CA -1.912 53.821 56.287 -0.923 0.000 0.792 104 K CB 2.063 34.351 32.500 -0.353 0.000 1.185 104 K HN 0.395 nan 8.250 nan 0.000 0.425 105 P HA -0.029 nan 4.420 nan 0.000 0.268 105 P C 0.074 177.305 177.300 -0.115 0.000 1.205 105 P CA -0.018 62.664 63.100 -0.697 0.000 0.771 105 P CB 0.680 31.705 31.700 -1.124 0.000 0.858 106 S N 3.511 119.160 115.700 -0.086 0.000 2.608 106 S HA 0.210 4.680 4.470 0.001 0.000 0.261 106 S C -1.308 173.118 174.600 -0.289 0.000 1.314 106 S CA -0.976 57.144 58.200 -0.133 0.000 0.992 106 S CB -0.007 63.154 63.200 -0.065 0.000 0.935 106 S HN 0.381 nan 8.310 nan 0.000 0.564 107 P HA -0.026 nan 4.420 nan 0.000 0.222 107 P C 1.096 178.236 177.300 -0.267 0.000 1.147 107 P CA 1.075 63.520 63.100 -1.091 0.000 0.790 107 P CB -0.366 30.436 31.700 -1.497 0.000 0.780 108 T N 0.087 114.561 114.554 -0.134 0.000 2.809 108 T HA 0.056 4.406 4.350 0.001 0.000 0.260 108 T C 2.110 176.932 174.700 0.203 0.000 1.039 108 T CA 1.349 63.483 62.100 0.057 0.000 1.141 108 T CB -0.673 68.226 68.868 0.052 0.000 0.869 108 T HN 0.052 nan 8.240 nan 0.000 0.437 109 A N 0.260 123.253 122.820 0.288 0.000 2.015 109 A HA -0.034 4.286 4.320 0.001 0.000 0.219 109 A C 2.053 179.918 177.584 0.468 0.000 1.163 109 A CA 1.153 53.491 52.037 0.502 0.000 0.646 109 A CB -0.815 18.517 19.000 0.555 0.000 0.806 109 A HN 0.590 nan 8.150 nan 0.000 0.448 110 Y N 0.827 121.283 120.300 0.260 0.000 2.243 110 Y HA -0.105 4.445 4.550 0.001 0.000 0.293 110 Y C 2.685 178.681 175.900 0.161 0.000 1.124 110 Y CA 1.678 59.949 58.100 0.285 0.000 1.159 110 Y CB -0.122 38.540 38.460 0.337 0.000 1.008 110 Y HN 0.303 nan 8.280 nan 0.000 0.527 111 S N -0.374 115.426 115.700 0.167 0.000 2.368 111 S HA -0.194 4.277 4.470 0.001 0.000 0.224 111 S C 1.703 176.070 174.600 -0.388 0.000 1.029 111 S CA 1.198 59.381 58.200 -0.028 0.000 0.988 111 S CB -0.769 62.462 63.200 0.052 0.000 0.838 111 S HN 0.570 nan 8.310 nan 0.000 0.462 112 Y N 3.172 123.085 120.300 -0.644 0.000 2.145 112 Y HA -0.186 4.365 4.550 0.001 0.000 0.286 112 Y C 2.916 178.669 175.900 -0.245 0.000 1.145 112 Y CA 1.609 59.297 58.100 -0.687 0.000 1.148 112 Y CB -1.371 36.885 38.460 -0.341 0.000 0.981 112 Y HN 0.436 nan 8.280 nan 0.000 0.507 113 T N -3.149 111.374 114.554 -0.050 0.000 2.821 113 T HA -0.127 4.224 4.350 0.001 0.000 0.267 113 T C 2.221 176.805 174.700 -0.194 0.000 1.046 113 T CA 1.461 63.420 62.100 -0.235 0.000 1.139 113 T CB -0.802 67.874 68.868 -0.319 0.000 0.871 113 T HN 0.203 nan 8.240 nan 0.000 0.454 114 S N 0.738 116.322 115.700 -0.193 0.000 2.383 114 S HA -0.047 4.423 4.470 0.001 0.000 0.229 114 S C 1.095 175.700 174.600 0.007 0.000 1.030 114 S CA 0.936 59.069 58.200 -0.111 0.000 1.002 114 S CB -0.629 62.475 63.200 -0.160 0.000 0.829 114 S HN 0.875 nan 8.310 nan 0.000 0.467 118 R N 1.252 121.727 120.500 -0.043 0.000 2.096 118 R HA -0.178 4.162 4.340 0.001 0.000 0.240 118 R C 2.119 178.348 176.300 -0.118 0.000 1.139 118 R CA 2.316 58.378 56.100 -0.063 0.000 0.952 118 R CB -0.197 30.091 30.300 -0.019 0.000 0.854 118 R HN 0.394 nan 8.270 nan 0.000 0.436 119 S N -0.469 115.122 115.700 -0.183 0.000 2.419 119 S HA -0.076 4.394 4.470 0.001 0.000 0.233 119 S C 1.980 176.468 174.600 -0.186 0.000 1.016 119 S CA 1.267 59.365 58.200 -0.171 0.000 0.974 119 S CB -0.276 62.808 63.200 -0.193 0.000 0.786 119 S HN 0.186 nan 8.310 nan 0.000 0.492 120 V N 1.403 121.188 119.914 -0.214 0.000 2.407 120 V HA -0.084 4.037 4.120 0.001 0.000 0.248 120 V C 2.481 178.391 176.094 -0.306 0.000 1.055 120 V CA 1.355 63.485 62.300 -0.284 0.000 1.049 120 V CB -0.893 30.646 31.823 -0.474 0.000 0.662 120 V HN 0.390 nan 8.190 nan 0.000 0.455 121 L N 1.218 122.306 121.223 -0.226 0.000 2.189 121 L HA -0.166 4.175 4.340 0.001 0.000 0.214 121 L C 2.674 179.438 176.870 -0.178 0.000 1.097 121 L CA 2.303 57.040 54.840 -0.172 0.000 0.764 121 L CB -0.959 41.034 42.059 -0.110 0.000 0.900 121 L HN 0.596 nan 8.230 nan 0.000 0.436 122 S N -1.006 114.578 115.700 -0.193 0.000 2.515 122 S HA 0.029 4.499 4.470 0.001 0.000 0.231 122 S C 1.658 176.092 174.600 -0.276 0.000 0.987 122 S CA 0.453 58.547 58.200 -0.176 0.000 0.936 122 S CB -0.764 62.354 63.200 -0.137 0.000 0.766 122 S HN 0.565 nan 8.310 nan 0.000 0.528 123 G N 1.776 110.269 108.800 -0.510 0.000 2.283 123 G HA2 -0.292 3.668 3.960 0.001 0.000 0.280 123 G HA3 -0.292 3.668 3.960 0.001 0.000 0.280 123 G C -0.147 174.362 174.900 -0.652 0.000 1.029 123 G CA 0.405 44.895 45.100 -1.017 0.000 0.840 123 G HN 0.695 nan 8.290 nan 0.000 0.505 124 N N -0.567 117.902 118.700 -0.385 0.000 2.483 124 N HA 0.355 5.096 4.740 0.001 0.000 0.267 124 N C 0.983 176.470 175.510 -0.038 0.000 0.998 124 N CA -0.657 52.309 53.050 -0.141 0.000 0.918 124 N CB 0.723 39.151 38.487 -0.099 0.000 1.215 124 N HN -0.030 nan 8.380 nan 0.000 0.500 125 F N 4.531 124.448 119.950 -0.055 0.000 2.063 125 F HA -0.260 4.268 4.527 0.001 0.000 0.298 125 F C 2.168 177.967 175.800 -0.000 0.000 1.109 125 F CA 2.395 60.399 58.000 0.006 0.000 1.212 125 F CB -0.360 38.660 39.000 0.033 0.000 0.973 125 F HN 0.655 nan 8.300 nan 0.000 0.480 126 A N -0.406 122.366 122.820 -0.079 0.000 1.948 126 A HA -0.262 4.058 4.320 0.001 0.000 0.220 126 A C 2.140 179.627 177.584 -0.162 0.000 1.177 126 A CA 2.122 54.049 52.037 -0.182 0.000 0.636 126 A CB -0.919 18.016 19.000 -0.108 0.000 0.815 126 A HN 0.617 nan 8.150 nan 0.000 0.449 127 E N -0.689 119.448 120.200 -0.105 0.000 2.107 127 E HA -0.048 4.302 4.350 0.001 0.000 0.191 127 E C 1.854 178.422 176.600 -0.054 0.000 0.982 127 E CA 0.878 57.252 56.400 -0.043 0.000 0.809 127 E CB -0.188 29.485 29.700 -0.044 0.000 0.756 127 E HN 0.716 nan 8.360 nan 0.000 0.459 128 I N 0.699 121.187 120.570 -0.135 0.000 2.252 128 I HA -0.239 3.932 4.170 0.001 0.000 0.245 128 I C 2.363 178.403 176.117 -0.128 0.000 1.102 128 I CA 0.517 61.734 61.300 -0.138 0.000 1.385 128 I CB -0.072 37.858 38.000 -0.118 0.000 1.064 128 I HN 0.141 nan 8.210 nan 0.000 0.414 129 L N 1.172 122.248 121.223 -0.245 0.000 2.083 129 L HA -0.139 4.201 4.340 0.001 0.000 0.209 129 L C 2.539 179.537 176.870 0.214 0.000 1.083 129 L CA 2.003 56.774 54.840 -0.116 0.000 0.752 129 L CB -0.691 41.174 42.059 -0.324 0.000 0.899 129 L HN 0.189 nan 8.230 nan 0.000 0.433 130 A N -0.668 122.341 122.820 0.314 0.000 1.972 130 A HA -0.078 4.243 4.320 0.001 0.000 0.219 130 A C 2.357 180.210 177.584 0.449 0.000 1.169 130 A CA 1.574 53.991 52.037 0.633 0.000 0.635 130 A CB -0.963 18.404 19.000 0.612 0.000 0.810 130 A HN 0.538 nan 8.150 nan 0.000 0.446 131 A N -0.996 121.977 122.820 0.254 0.000 2.119 131 A HA 0.281 4.601 4.320 0.001 0.000 0.216 131 A C 1.967 179.680 177.584 0.215 0.000 1.152 131 A CA 0.892 53.067 52.037 0.229 0.000 0.708 131 A CB -0.305 18.695 19.000 -0.000 0.000 0.805 131 A HN 0.454 nan 8.150 nan 0.000 0.460 132 L N -1.372 119.960 121.223 0.182 0.000 2.298 132 L HA 0.038 4.378 4.340 0.001 0.000 0.209 132 L C 2.291 179.396 176.870 0.391 0.000 1.084 132 L CA 0.132 55.101 54.840 0.214 0.000 0.816 132 L CB -0.310 41.791 42.059 0.070 0.000 0.967 132 L HN 0.366 nan 8.230 nan 0.000 0.460 133 L N 1.440 122.897 121.223 0.391 0.000 2.013 133 L HA -0.126 4.215 4.340 0.001 0.000 0.212 133 L C -0.486 176.638 176.870 0.424 0.000 1.073 133 L CA 2.348 57.461 54.840 0.454 0.000 0.753 133 L CB -1.518 40.779 42.059 0.397 0.000 0.890 133 L HN 0.060 nan 8.230 nan 0.000 0.432 134 P HA -0.161 nan 4.420 nan 0.000 0.218 134 P C 2.153 179.503 177.300 0.083 0.000 1.148 134 P CA 1.489 64.572 63.100 -0.027 0.000 0.822 134 P CB -0.272 31.188 31.700 -0.399 0.000 0.784 135 C N -1.744 117.622 119.300 0.110 0.000 2.413 135 C HA -0.223 4.238 4.460 0.001 0.000 0.277 135 C C 2.382 177.359 174.990 -0.022 0.000 1.228 135 C CA 1.031 59.998 59.018 -0.084 0.000 1.731 135 C CB -1.923 25.704 27.740 -0.189 0.000 2.042 135 C HN 0.131 nan 8.230 nan 0.000 0.468 136 Y N -0.683 119.738 120.300 0.202 0.000 2.070 136 Y HA -0.147 4.404 4.550 0.001 0.000 0.279 136 Y C 2.489 178.674 175.900 0.476 0.000 1.134 136 Y CA 2.439 60.713 58.100 0.291 0.000 1.113 136 Y CB -1.165 37.384 38.460 0.148 0.000 0.981 136 Y HN 0.481 nan 8.280 nan 0.000 0.487 137 W N 0.378 121.946 121.300 0.446 0.000 2.335 137 W HA -0.216 4.444 4.660 0.001 0.000 0.311 137 W C 2.337 179.068 176.519 0.354 0.000 1.213 137 W CA 1.435 59.073 57.345 0.489 0.000 1.274 137 W CB -1.009 28.834 29.460 0.638 0.000 1.148 137 W HN 0.173 nan 8.180 nan 0.000 0.498 138 L N -0.740 120.512 121.223 0.048 0.000 2.056 138 L HA -0.259 4.082 4.340 0.001 0.000 0.207 138 L C 2.481 179.450 176.870 0.166 0.000 1.078 138 L CA 1.636 56.200 54.840 -0.460 0.000 0.749 138 L CB -0.957 40.611 42.059 -0.819 0.000 0.901 138 L HN -0.163 nan 8.230 nan 0.000 0.433 139 Y N -1.595 118.781 120.300 0.128 0.000 2.274 139 Y HA -0.295 4.255 4.550 0.001 0.000 0.290 139 Y C 2.353 178.424 175.900 0.285 0.000 1.145 139 Y CA 1.623 59.786 58.100 0.105 0.000 1.203 139 Y CB -0.683 37.622 38.460 -0.259 0.000 0.984 139 Y HN 0.336 nan 8.280 nan 0.000 0.533 140 Y N 0.854 121.522 120.300 0.613 0.000 2.184 140 Y HA -0.162 4.388 4.550 0.001 0.000 0.290 140 Y C 2.126 178.300 175.900 0.456 0.000 1.129 140 Y CA 1.798 60.267 58.100 0.615 0.000 1.144 140 Y CB -0.521 38.342 38.460 0.671 0.000 0.995 140 Y HN 0.134 nan 8.280 nan 0.000 0.513 141 E N -0.545 119.787 120.200 0.220 0.000 2.077 141 E HA -0.184 4.167 4.350 0.001 0.000 0.193 141 E C 2.265 178.939 176.600 0.122 0.000 0.989 141 E CA 1.640 58.114 56.400 0.124 0.000 0.800 141 E CB -0.243 29.752 29.700 0.491 0.000 0.746 141 E HN 0.359 nan 8.360 nan 0.000 0.452 142 V N 0.799 120.883 119.914 0.283 0.000 2.261 142 V HA -0.221 3.899 4.120 0.001 0.000 0.246 142 V C 2.398 178.578 176.094 0.143 0.000 1.047 142 V CA 2.074 64.532 62.300 0.264 0.000 1.015 142 V CB -1.044 30.911 31.823 0.221 0.000 0.642 142 V HN 0.409 nan 8.190 nan 0.000 0.446 143 G N -0.831 108.048 108.800 0.133 0.000 2.440 143 G HA2 -0.315 3.646 3.960 0.001 0.000 0.218 143 G HA3 -0.315 3.646 3.960 0.001 0.000 0.218 143 G C 1.515 176.448 174.900 0.055 0.000 1.154 143 G CA 1.020 46.201 45.100 0.136 0.000 0.767 143 G HN 0.592 nan 8.290 nan 0.000 0.552 144 E N 1.121 121.260 120.200 -0.101 0.000 2.058 144 E HA -0.207 4.144 4.350 0.001 0.000 0.194 144 E C 2.231 178.809 176.600 -0.036 0.000 0.997 144 E CA 1.515 57.830 56.400 -0.142 0.000 0.801 144 E CB -0.135 29.335 29.700 -0.383 0.000 0.746 144 E HN 0.585 nan 8.360 nan 0.000 0.450 145 K N 0.105 120.469 120.400 -0.060 0.000 2.444 145 K HA 0.005 4.326 4.320 0.001 0.000 0.193 145 K C 1.395 178.062 176.600 0.112 0.000 1.024 145 K CA 0.317 56.588 56.287 -0.028 0.000 1.077 145 K CB 0.287 32.679 32.500 -0.180 0.000 0.833 145 K HN 0.259 nan 8.250 nan 0.000 0.517 146 L N 0.684 121.968 121.223 0.102 0.000 2.693 146 L HA 0.124 4.465 4.340 0.001 0.000 0.235 146 L C 1.281 178.191 176.870 0.067 0.000 1.127 146 L CA -0.224 54.664 54.840 0.081 0.000 0.914 146 L CB 0.122 42.232 42.059 0.086 0.000 1.193 146 L HN 0.060 nan 8.230 nan 0.000 0.502 147 L N 0.298 121.594 121.223 0.121 0.000 2.275 147 L HA -0.170 4.170 4.340 0.001 0.000 0.215 147 L C 2.673 179.600 176.870 0.095 0.000 1.119 147 L CA 1.554 56.458 54.840 0.106 0.000 0.790 147 L CB -0.568 41.561 42.059 0.116 0.000 0.919 147 L HN 0.411 nan 8.230 nan 0.000 0.443 148 H N -3.261 115.818 119.070 0.015 0.000 2.551 148 H HA 0.144 4.700 4.556 0.001 0.000 0.266 148 H C 0.796 176.126 175.328 0.003 0.000 0.964 148 H CA -0.165 55.887 56.048 0.008 0.000 1.180 148 H CB -0.956 28.804 29.762 -0.003 0.000 1.408 148 H HN 0.225 nan 8.280 nan 0.000 0.563 149 C N 2.009 120.909 119.300 -0.666 0.000 2.656 149 C HA 0.170 4.631 4.460 0.001 0.000 0.391 149 C C 0.673 175.536 174.990 -0.212 0.000 1.300 149 C CA -0.110 58.599 59.018 -0.514 0.000 2.302 149 C CB 0.419 27.939 27.740 -0.365 0.000 2.655 149 C HN 0.621 nan 8.230 nan 0.000 0.656 150 D N 1.124 121.430 120.400 -0.156 0.000 2.404 150 D HA 0.291 4.932 4.640 0.001 0.000 0.267 150 D C -0.942 175.316 176.300 -0.070 0.000 1.194 150 D CA -1.316 52.632 54.000 -0.088 0.000 0.910 150 D CB 0.691 41.447 40.800 -0.074 0.000 1.090 150 D HN 0.292 nan 8.370 nan 0.000 0.511 151 P HA 0.038 nan 4.420 nan 0.000 0.218 151 P C 1.113 178.406 177.300 -0.012 0.000 1.149 151 P CA 1.467 64.581 63.100 0.023 0.000 0.817 151 P CB 0.256 32.019 31.700 0.104 0.000 0.785 152 G N -0.988 107.755 108.800 -0.096 0.000 2.199 152 G HA2 -0.186 3.775 3.960 0.001 0.000 0.254 152 G HA3 -0.186 3.775 3.960 0.001 0.000 0.254 152 G C 0.145 174.795 174.900 -0.417 0.000 0.982 152 G CA -0.012 44.940 45.100 -0.247 0.000 0.632 152 G HN 0.500 nan 8.290 nan 0.000 0.529 153 H N 0.059 119.055 119.070 -0.124 0.000 2.539 153 H HA 0.311 4.868 4.556 0.001 0.000 0.332 153 H C -1.701 173.485 175.328 -0.236 0.000 1.031 153 H CA -1.399 54.503 56.048 -0.243 0.000 1.206 153 H CB 2.186 31.665 29.762 -0.472 0.000 1.446 153 H HN -0.003 nan 8.280 nan 0.000 0.496 154 P HA -0.183 nan 4.420 nan 0.000 0.216 154 P C 1.763 178.949 177.300 -0.190 0.000 1.154 154 P CA 1.055 64.077 63.100 -0.130 0.000 0.865 154 P CB 0.503 32.124 31.700 -0.132 0.000 0.789 155 I N -2.259 118.124 120.570 -0.312 0.000 2.208 155 I HA -0.293 3.877 4.170 0.001 0.000 0.245 155 I C 1.854 177.828 176.117 -0.239 0.000 1.097 155 I CA 1.711 62.751 61.300 -0.434 0.000 1.363 155 I CB -0.145 37.540 38.000 -0.524 0.000 1.051 155 I HN -0.066 nan 8.210 nan 0.000 0.413 156 Y N 1.052 121.205 120.300 -0.246 0.000 2.337 156 Y HA -0.158 4.392 4.550 0.000 0.000 0.293 156 Y C 2.651 178.565 175.900 0.023 0.000 1.123 156 Y CA 0.806 58.779 58.100 -0.211 0.000 1.201 156 Y CB -0.973 37.312 38.460 -0.292 0.000 1.011 156 Y HN 0.425 nan 8.280 nan 0.000 0.545 157 Q N -0.161 119.724 119.800 0.142 0.000 2.311 157 Q HA -0.118 4.222 4.340 0.001 0.000 0.203 157 Q C 1.800 177.883 176.000 0.139 0.000 0.954 157 Q CA 1.150 57.026 55.803 0.122 0.000 0.885 157 Q CB -0.153 28.612 28.738 0.045 0.000 0.963 157 Q HN 0.147 nan 8.270 nan 0.000 0.471 158 K N 1.115 121.585 120.400 0.117 0.000 2.031 158 K HA -0.146 4.174 4.320 0.001 0.000 0.205 158 K C 1.467 178.242 176.600 0.291 0.000 1.049 158 K CA 1.357 57.715 56.287 0.118 0.000 0.939 158 K CB -0.629 31.845 32.500 -0.043 0.000 0.717 158 K HN 0.388 nan 8.250 nan 0.000 0.438 159 W N 1.135 122.619 121.300 0.306 0.000 2.315 159 W HA -0.194 4.467 4.660 0.002 0.000 0.323 159 W C 1.650 178.355 176.519 0.310 0.000 1.233 159 W CA 2.476 60.112 57.345 0.485 0.000 1.267 159 W CB -0.351 29.478 29.460 0.616 0.000 1.160 159 W HN 0.065 nan 8.180 nan 0.000 0.474 160 I N 0.483 121.398 120.570 0.575 0.000 2.208 160 I HA -0.257 3.914 4.170 0.001 0.000 0.245 160 I C 2.577 178.787 176.117 0.154 0.000 1.097 160 I CA 1.629 63.147 61.300 0.364 0.000 1.363 160 I CB -1.340 36.842 38.000 0.303 0.000 1.051 160 I HN 0.231 nan 8.210 nan 0.000 0.413 161 G N 0.004 108.878 108.800 0.124 0.000 2.443 161 G HA2 -0.177 3.783 3.960 0.001 0.000 0.219 161 G HA3 -0.177 3.783 3.960 0.001 0.000 0.219 161 G C 1.611 176.528 174.900 0.028 0.000 1.131 161 G CA 1.265 46.412 45.100 0.079 0.000 0.775 161 G HN 0.321 nan 8.290 nan 0.000 0.547 162 T N 0.235 114.723 114.554 -0.110 0.000 2.735 162 T HA -0.053 4.298 4.350 0.001 0.000 0.256 162 T C 2.049 176.541 174.700 -0.347 0.000 1.042 162 T CA 1.073 63.000 62.100 -0.288 0.000 1.147 162 T CB -0.351 68.148 68.868 -0.616 0.000 0.865 162 T HN 0.310 nan 8.240 nan 0.000 0.421 163 Y N 1.324 121.475 120.300 -0.248 0.000 2.373 163 Y HA 0.242 4.792 4.550 0.001 0.000 0.293 163 Y C 2.614 178.636 175.900 0.204 0.000 1.129 163 Y CA 0.244 58.151 58.100 -0.320 0.000 1.226 163 Y CB -0.668 37.494 38.460 -0.496 0.000 1.000 163 Y HN 0.290 nan 8.280 nan 0.000 0.549 164 G N -0.409 108.551 108.800 0.267 0.000 3.042 164 G HA2 0.203 4.163 3.960 0.001 0.000 0.212 164 G HA3 0.203 4.163 3.960 0.001 0.000 0.212 164 G C 0.970 176.096 174.900 0.377 0.000 1.166 164 G CA 0.321 45.593 45.100 0.286 0.000 0.767 164 G HN 0.432 nan 8.290 nan 0.000 0.546 165 G N -0.481 108.531 108.800 0.354 0.000 2.634 165 G HA2 0.258 4.218 3.960 0.001 0.000 0.255 165 G HA3 0.258 4.218 3.960 0.001 0.000 0.255 165 G C 0.448 175.569 174.900 0.368 0.000 1.205 165 G CA -0.065 45.232 45.100 0.328 0.000 0.884 165 G HN 0.034 nan 8.290 nan 0.000 0.549 166 D N -0.480 120.088 120.400 0.280 0.000 2.149 166 D HA -0.110 4.530 4.640 0.001 0.000 0.201 166 D C 1.927 178.337 176.300 0.184 0.000 0.972 166 D CA 0.754 54.875 54.000 0.202 0.000 0.835 166 D CB -0.023 40.873 40.800 0.160 0.000 0.966 166 D HN 0.527 nan 8.370 nan 0.000 0.476 167 W N 0.717 122.083 121.300 0.110 0.000 2.318 167 W HA -0.262 4.398 4.660 0.001 0.000 0.313 167 W C 1.984 178.575 176.519 0.120 0.000 1.221 167 W CA 1.532 58.935 57.345 0.096 0.000 1.266 167 W CB -0.916 28.603 29.460 0.098 0.000 1.150 167 W HN -0.057 nan 8.180 nan 0.000 0.496 168 F N 1.196 121.082 119.950 -0.106 0.000 2.163 168 F HA -0.036 4.492 4.527 0.001 0.000 0.297 168 F C 2.796 178.409 175.800 -0.312 0.000 1.094 168 F CA 2.332 60.147 58.000 -0.309 0.000 1.290 168 F CB -0.960 38.119 39.000 0.133 0.000 1.017 168 F HN -0.166 nan 8.300 nan 0.000 0.483 169 R N 0.279 120.660 120.500 -0.198 0.000 2.133 169 R HA -0.248 4.093 4.340 0.001 0.000 0.247 169 R C 2.195 178.195 176.300 -0.500 0.000 1.151 169 R CA 2.117 57.865 56.100 -0.587 0.000 0.971 169 R CB -0.351 29.703 30.300 -0.410 0.000 0.866 169 R HN 0.436 nan 8.270 nan 0.000 0.447 170 Q N -0.490 119.078 119.800 -0.386 0.000 2.030 170 Q HA -0.216 4.124 4.340 0.001 0.000 0.204 170 Q C 2.265 177.994 176.000 -0.452 0.000 0.986 170 Q CA 1.677 57.271 55.803 -0.348 0.000 0.843 170 Q CB -0.034 28.531 28.738 -0.288 0.000 0.904 170 Q HN 0.440 nan 8.270 nan 0.000 0.420 171 Q N -0.031 119.381 119.800 -0.648 0.000 2.061 171 Q HA -0.144 4.197 4.340 0.001 0.000 0.204 171 Q C 2.350 177.913 176.000 -0.727 0.000 0.984 171 Q CA 1.391 56.756 55.803 -0.730 0.000 0.846 171 Q CB -0.744 27.426 28.738 -0.946 0.000 0.902 171 Q HN 0.279 nan 8.270 nan 0.000 0.421 172 V N 1.787 121.233 119.914 -0.780 0.000 2.324 172 V HA -0.272 3.849 4.120 0.001 0.000 0.250 172 V C 2.249 178.049 176.094 -0.490 0.000 1.060 172 V CA 2.115 64.048 62.300 -0.611 0.000 1.042 172 V CB -0.700 30.824 31.823 -0.498 0.000 0.650 172 V HN 0.381 nan 8.190 nan 0.000 0.450 173 E N -0.097 119.843 120.200 -0.434 0.000 2.051 173 E HA -0.282 4.068 4.350 0.001 0.000 0.192 173 E C 2.291 178.739 176.600 -0.254 0.000 0.991 173 E CA 1.490 57.699 56.400 -0.319 0.000 0.799 173 E CB -0.187 29.367 29.700 -0.244 0.000 0.748 173 E HN 0.755 nan 8.360 nan 0.000 0.449 174 E N 0.755 120.807 120.200 -0.246 0.000 2.033 174 E HA -0.275 4.076 4.350 0.001 0.000 0.199 174 E C 2.179 178.693 176.600 -0.144 0.000 1.011 174 E CA 1.367 57.673 56.400 -0.157 0.000 0.815 174 E CB 0.108 29.736 29.700 -0.120 0.000 0.755 174 E HN 0.138 nan 8.360 nan 0.000 0.451 175 Q N 0.121 119.781 119.800 -0.232 0.000 2.181 175 Q HA -0.154 4.186 4.340 0.001 0.000 0.205 175 Q C 2.393 178.344 176.000 -0.083 0.000 0.980 175 Q CA 1.221 56.920 55.803 -0.173 0.000 0.862 175 Q CB -0.243 28.270 28.738 -0.375 0.000 0.905 175 Q HN 0.521 nan 8.270 nan 0.000 0.429 176 I N 1.159 121.610 120.570 -0.199 0.000 2.233 176 I HA -0.241 3.929 4.170 0.001 0.000 0.243 176 I C 1.800 177.902 176.117 -0.024 0.000 1.093 176 I CA 0.799 61.974 61.300 -0.207 0.000 1.380 176 I CB -0.342 37.348 38.000 -0.517 0.000 1.067 176 I HN 0.161 nan 8.210 nan 0.000 0.413 177 N N 0.847 119.516 118.700 -0.051 0.000 2.188 177 N HA -0.176 4.565 4.740 0.001 0.000 0.184 177 N C 1.892 177.440 175.510 0.063 0.000 1.018 177 N CA 1.032 54.087 53.050 0.008 0.000 0.858 177 N CB -0.402 38.074 38.487 -0.020 0.000 0.989 177 N HN 0.336 nan 8.380 nan 0.000 0.426 178 R N 0.208 120.747 120.500 0.065 0.000 2.080 178 R HA -0.124 4.216 4.340 0.001 0.000 0.236 178 R C 2.151 178.538 176.300 0.145 0.000 1.137 178 R CA 1.220 57.380 56.100 0.099 0.000 0.943 178 R CB -0.521 29.842 30.300 0.105 0.000 0.846 178 R HN 0.140 nan 8.270 nan 0.000 0.431 179 F N 1.883 121.849 119.950 0.027 0.000 2.087 179 F HA -0.328 4.200 4.527 0.001 0.000 0.299 179 F C 1.854 177.703 175.800 0.081 0.000 1.100 179 F CA 2.169 60.206 58.000 0.062 0.000 1.226 179 F CB -0.225 38.831 39.000 0.094 0.000 0.983 179 F HN 0.130 nan 8.300 nan 0.000 0.479 180 D N -0.167 120.395 120.400 0.270 0.000 2.224 180 D HA -0.137 4.504 4.640 0.001 0.000 0.205 180 D C 2.204 178.525 176.300 0.035 0.000 0.965 180 D CA 0.844 54.942 54.000 0.164 0.000 0.852 180 D CB -0.239 40.671 40.800 0.182 0.000 0.947 180 D HN 0.454 nan 8.370 nan 0.000 0.494 181 E N 0.388 120.609 120.200 0.035 0.000 2.072 181 E HA -0.051 4.299 4.350 0.001 0.000 0.190 181 E C 2.407 178.994 176.600 -0.021 0.000 0.982 181 E CA 0.278 56.686 56.400 0.014 0.000 0.803 181 E CB 0.050 29.771 29.700 0.035 0.000 0.755 181 E HN 0.328 nan 8.360 nan 0.000 0.453 182 L N 0.208 121.408 121.223 -0.039 0.000 2.156 182 L HA -0.086 4.255 4.340 0.001 0.000 0.208 182 L C 2.537 179.301 176.870 -0.176 0.000 1.095 182 L CA 0.842 55.640 54.840 -0.070 0.000 0.770 182 L CB -0.428 41.600 42.059 -0.052 0.000 0.914 182 L HN 0.032 nan 8.230 nan 0.000 0.439 183 A N 1.122 123.780 122.820 -0.269 0.000 1.835 183 A HA -0.234 4.087 4.320 0.001 0.000 0.215 183 A C 2.151 179.558 177.584 -0.295 0.000 1.199 183 A CA 1.759 53.565 52.037 -0.385 0.000 0.615 183 A CB -0.742 18.026 19.000 -0.387 0.000 0.838 183 A HN 0.572 nan 8.150 nan 0.000 0.444 184 E N -0.578 119.518 120.200 -0.174 0.000 2.463 184 E HA -0.165 4.186 4.350 0.001 0.000 0.201 184 E C 0.260 176.798 176.600 -0.105 0.000 1.045 184 E CA 1.272 57.597 56.400 -0.126 0.000 0.872 184 E CB -0.379 29.288 29.700 -0.056 0.000 0.797 184 E HN 0.489 nan 8.360 nan 0.000 0.538 185 N N 0.582 119.218 118.700 -0.106 0.000 2.234 185 N HA 0.057 4.797 4.740 0.001 0.000 0.227 185 N C -1.138 174.320 175.510 -0.087 0.000 1.151 185 N CA 0.129 53.134 53.050 -0.076 0.000 0.865 185 N CB 1.280 39.738 38.487 -0.048 0.000 1.066 185 N HN 0.263 nan 8.380 nan 0.000 0.515 186 S N -2.035 113.588 115.700 -0.129 0.000 2.627 186 S HA 0.514 4.985 4.470 0.001 0.000 0.283 186 S C 0.075 174.593 174.600 -0.137 0.000 1.127 186 S CA -0.815 57.311 58.200 -0.123 0.000 0.863 186 S CB 1.166 64.285 63.200 -0.135 0.000 1.121 186 S HN 0.142 nan 8.310 nan 0.000 0.479 187 T N -0.316 114.177 114.554 -0.103 0.000 2.855 187 T HA 0.190 4.540 4.350 0.001 0.000 0.322 187 T C 1.019 175.654 174.700 -0.109 0.000 1.088 187 T CA -0.095 61.951 62.100 -0.090 0.000 1.104 187 T CB 0.026 68.859 68.868 -0.059 0.000 0.996 187 T HN 0.656 nan 8.240 nan 0.000 0.549 188 E N 1.505 121.655 120.200 -0.083 0.000 2.085 188 E HA -0.167 4.184 4.350 0.001 0.000 0.194 188 E C 2.045 178.616 176.600 -0.047 0.000 0.994 188 E CA 1.635 57.992 56.400 -0.071 0.000 0.801 188 E CB -0.198 29.479 29.700 -0.038 0.000 0.743 188 E HN 0.778 nan 8.360 nan 0.000 0.453 189 E N 0.659 120.838 120.200 -0.035 0.000 2.038 189 E HA -0.146 4.204 4.350 0.001 0.000 0.195 189 E C 2.305 178.894 176.600 -0.019 0.000 1.000 189 E CA 0.882 57.272 56.400 -0.017 0.000 0.803 189 E CB -0.596 29.094 29.700 -0.017 0.000 0.750 189 E HN 0.043 nan 8.360 nan 0.000 0.448 190 V N 0.828 120.714 119.914 -0.046 0.000 2.343 190 V HA -0.272 3.848 4.120 0.001 0.000 0.247 190 V C 2.212 178.268 176.094 -0.064 0.000 1.051 190 V CA 2.002 64.270 62.300 -0.054 0.000 1.036 190 V CB -0.445 31.330 31.823 -0.080 0.000 0.654 190 V HN 0.175 nan 8.190 nan 0.000 0.451 191 R N 0.249 120.666 120.500 -0.139 0.000 2.080 191 R HA -0.159 4.182 4.340 0.001 0.000 0.236 191 R C 2.485 178.863 176.300 0.130 0.000 1.137 191 R CA 1.640 57.605 56.100 -0.226 0.000 0.943 191 R CB -0.785 29.217 30.300 -0.495 0.000 0.846 191 R HN 0.522 nan 8.270 nan 0.000 0.431 192 A N 1.476 124.359 122.820 0.105 0.000 1.917 192 A HA -0.198 4.123 4.320 0.001 0.000 0.219 192 A C 1.403 179.080 177.584 0.155 0.000 1.182 192 A CA 1.251 53.379 52.037 0.152 0.000 0.633 192 A CB -0.323 18.729 19.000 0.085 0.000 0.819 192 A HN 0.113 nan 8.150 nan 0.000 0.448 196 E N 1.191 121.528 120.200 0.228 0.000 2.038 196 E HA -0.196 4.155 4.350 0.001 0.000 0.195 196 E C 1.262 177.996 176.600 0.222 0.000 1.000 196 E CA 2.091 58.597 56.400 0.178 0.000 0.803 196 E CB 0.028 29.810 29.700 0.136 0.000 0.750 196 E HN 0.249 nan 8.360 nan 0.000 0.448 197 N N -0.018 118.860 118.700 0.296 0.000 2.069 197 N HA -0.179 4.561 4.740 0.001 0.000 0.191 197 N C 1.572 177.332 175.510 0.417 0.000 1.031 197 N CA 1.196 54.484 53.050 0.396 0.000 0.852 197 N CB -0.617 38.066 38.487 0.326 0.000 1.018 197 N HN 0.217 nan 8.380 nan 0.000 0.423 198 F N 1.606 121.718 119.950 0.270 0.000 2.046 198 F HA -0.228 4.300 4.527 0.001 0.000 0.297 198 F C 2.167 178.078 175.800 0.185 0.000 1.123 198 F CA 1.289 59.438 58.000 0.249 0.000 1.199 198 F CB -0.364 38.764 39.000 0.215 0.000 0.972 198 F HN -0.188 nan 8.300 nan 0.000 0.474 199 V N 0.849 121.022 119.914 0.433 0.000 2.392 199 V HA -0.327 3.794 4.120 0.001 0.000 0.249 199 V C 2.358 178.403 176.094 -0.082 0.000 1.059 199 V CA 2.064 64.502 62.300 0.230 0.000 1.051 199 V CB -0.663 31.274 31.823 0.191 0.000 0.658 199 V HN 0.421 nan 8.190 nan 0.000 0.455 200 I N -0.218 120.274 120.570 -0.130 0.000 2.353 200 I HA -0.168 4.003 4.170 0.001 0.000 0.248 200 I C 2.480 178.351 176.117 -0.410 0.000 1.119 200 I CA 1.276 62.337 61.300 -0.397 0.000 1.417 200 I CB -0.256 37.483 38.000 -0.434 0.000 1.078 200 I HN 0.260 nan 8.210 nan 0.000 0.421 201 S N 0.203 115.817 115.700 -0.144 0.000 2.402 201 S HA -0.127 4.343 4.470 0.001 0.000 0.229 201 S C 2.190 176.656 174.600 -0.223 0.000 1.021 201 S CA 1.334 59.527 58.200 -0.012 0.000 0.974 201 S CB -0.075 63.293 63.200 0.280 0.000 0.800 201 S HN 0.379 nan 8.310 nan 0.000 0.484 202 S N 0.744 116.337 115.700 -0.179 0.000 2.356 202 S HA -0.126 4.344 4.470 0.001 0.000 0.223 202 S C 1.626 176.094 174.600 -0.220 0.000 1.032 202 S CA 1.332 59.468 58.200 -0.107 0.000 1.005 202 S CB -0.554 62.774 63.200 0.213 0.000 0.867 202 S HN 0.677 nan 8.310 nan 0.000 0.449 203 Y N 1.366 121.272 120.300 -0.656 0.000 2.081 203 Y HA -0.305 4.245 4.550 0.001 0.000 0.280 203 Y C 1.991 177.510 175.900 -0.636 0.000 1.163 203 Y CA 1.592 59.057 58.100 -1.057 0.000 1.135 203 Y CB -0.846 36.772 38.460 -1.404 0.000 0.970 203 Y HN 0.293 nan 8.280 nan 0.000 0.498 204 Y N 0.383 120.288 120.300 -0.659 0.000 2.165 204 Y HA -0.269 4.281 4.550 0.001 0.000 0.286 204 Y C 2.602 177.988 175.900 -0.856 0.000 1.155 204 Y CA 1.155 58.717 58.100 -0.896 0.000 1.164 204 Y CB -0.179 37.453 38.460 -1.380 0.000 0.978 204 Y HN 0.158 nan 8.280 nan 0.000 0.513 205 E N -0.461 119.365 120.200 -0.625 0.000 2.085 205 E HA -0.254 4.096 4.350 0.001 0.000 0.194 205 E C 1.901 178.166 176.600 -0.558 0.000 0.994 205 E CA 1.257 57.351 56.400 -0.511 0.000 0.801 205 E CB -0.712 28.774 29.700 -0.357 0.000 0.743 205 E HN 0.591 nan 8.360 nan 0.000 0.453 206 Y N 1.993 122.077 120.300 -0.361 0.000 2.181 206 Y HA -0.234 4.317 4.550 0.001 0.000 0.288 206 Y C 2.256 178.066 175.900 -0.149 0.000 1.146 206 Y CA 1.750 59.806 58.100 -0.074 0.000 1.164 206 Y CB -0.027 38.506 38.460 0.122 0.000 0.982 206 Y HN -0.012 nan 8.280 nan 0.000 0.515 207 Q N -0.678 118.928 119.800 -0.322 0.000 2.084 207 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 207 Q C 2.252 178.123 176.000 -0.216 0.000 0.978 207 Q CA 1.518 57.149 55.803 -0.286 0.000 0.844 207 Q CB -1.058 27.493 28.738 -0.311 0.000 0.898 207 Q HN 0.568 nan 8.270 nan 0.000 0.426 208 F N -0.088 119.608 119.950 -0.424 0.000 2.120 208 F HA -0.237 4.291 4.527 0.002 0.000 0.300 208 F C 1.789 177.342 175.800 -0.412 0.000 1.095 208 F CA 1.306 59.075 58.000 -0.385 0.000 1.249 208 F CB -0.428 38.283 39.000 -0.482 0.000 0.995 208 F HN 0.118 nan 8.300 nan 0.000 0.480 209 W N 0.284 121.349 121.300 -0.391 0.000 2.358 209 W HA 0.007 4.667 4.660 0.000 0.000 0.303 209 W C 2.087 178.194 176.519 -0.686 0.000 1.208 209 W CA 0.299 57.162 57.345 -0.804 0.000 1.274 209 W CB -1.320 27.427 29.460 -1.189 0.000 1.138 209 W HN 0.042 nan 8.180 nan 0.000 0.515 213 Y N 3.102 123.338 120.300 -0.107 0.000 2.049 213 Y HA -0.075 4.477 4.550 0.002 0.000 0.277 213 Y C 1.502 177.373 175.900 -0.049 0.000 1.143 213 Y CA 2.370 60.530 58.100 0.100 0.000 1.115 213 Y CB -0.184 38.385 38.460 0.181 0.000 0.975 213 Y HN 0.522 nan 8.280 nan 0.000 0.487 214 R N 1.153 121.627 120.500 -0.044 0.000 2.580 214 R HA 0.232 4.573 4.340 0.001 0.000 0.267 214 R C -0.544 175.521 176.300 -0.392 0.000 1.125 214 R CA -0.477 55.508 56.100 -0.191 0.000 1.188 214 R CB 0.212 30.458 30.300 -0.091 0.000 1.155 214 R HN 0.138 nan 8.270 nan 0.000 0.586 215 K N 1.173 121.292 120.400 -0.469 0.000 2.847 215 K HA 0.091 4.411 4.320 0.001 0.000 0.213 215 K C -0.666 175.558 176.600 -0.627 0.000 1.174 215 K CA -0.226 55.490 56.287 -0.952 0.000 1.095 215 K CB 0.667 32.790 32.500 -0.629 0.000 1.581 215 K HN 0.581 nan 8.250 nan 0.000 0.514 216 E N 1.165 121.108 120.200 -0.428 0.000 3.231 216 E HA -0.144 4.206 4.350 0.001 0.000 0.271 216 E C -0.045 176.550 176.600 -0.008 0.000 0.877 216 E CA 0.323 56.636 56.400 -0.145 0.000 0.973 216 E CB 0.372 30.010 29.700 -0.104 0.000 0.922 216 E HN 0.591 nan 8.360 nan 0.000 0.532 217 G N 2.811 111.595 108.800 -0.027 0.000 2.816 217 G HA2 0.293 4.253 3.960 0.001 0.000 0.288 217 G HA3 0.293 4.253 3.960 0.001 0.000 0.288 217 G C -0.573 174.328 174.900 0.001 0.000 1.334 217 G CA -0.698 44.434 45.100 0.054 0.000 0.978 217 G HN 0.710 nan 8.290 nan 0.000 0.493 218 W N -0.294 121.000 121.300 -0.010 0.000 2.494 218 W HA 0.123 4.783 4.660 -0.000 0.000 0.286 218 W C 2.800 179.313 176.519 -0.010 0.000 1.218 218 W CA 1.107 58.442 57.345 -0.017 0.000 1.313 218 W CB -0.205 29.227 29.460 -0.045 0.000 1.105 218 W HN 0.409 nan 8.180 nan 0.000 0.561 219 S N -0.047 115.776 115.700 0.205 0.000 2.420 219 S HA -0.151 4.320 4.470 0.001 0.000 0.237 219 S C 0.004 174.649 174.600 0.075 0.000 1.023 219 S CA 0.956 59.225 58.200 0.116 0.000 0.991 219 S CB -0.866 62.381 63.200 0.079 0.000 0.792 219 S HN 0.146 nan 8.310 nan 0.000 0.488 220 D N 2.071 122.504 120.400 0.055 0.000 2.749 220 D HA 0.331 4.972 4.640 0.001 0.000 0.222 220 D C 0.876 177.193 176.300 0.029 0.000 1.131 220 D CA 1.360 55.374 54.000 0.023 0.000 0.845 220 D CB -0.243 40.552 40.800 -0.008 0.000 1.196 220 D HN 0.480 nan 8.370 nan 0.000 0.503 221 S N 0.000 115.713 115.700 0.022 0.000 2.498 221 S HA 0.000 4.471 4.470 0.001 0.000 0.327 221 S CA 0.000 58.215 58.200 0.025 0.000 1.107 221 S CB 0.000 nan 63.200 nan 0.000 0.593 221 S HN 0.000 nan 8.310 nan 0.000 0.517