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 3lgz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTMMDMNFKY CHKIMKKHSK SFSYAFDLLP EDQRKAVWAI YAVCRKIDDS DATA SEQUENCE IXXXXXIQFL NQIKEDIQSI EKYPYEYHHF QSDRRIMMAL QHVAQHKNIA DATA SEQUENCE FQSFYNLIDT VYKDQHFTMF ETDAELFGAC YGVAGTVGEV LTPILSDHET DATA SEQUENCE HQTYDVARRL GESLQLINIL RDVGEDFENE RIYFSKQRLK QYEVDIAEVY DATA SEQUENCE QNGVNNHYID LWEYYAAIAE KDFRDVMDQI KVFSIEAQPI IELAARIYIE DATA SEQUENCE ILDEVRQANY TLHERVFVEK RKKAKLFHEI NSKY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.333 55.300 0.055 0.000 0.988 1 M CB 0.000 32.634 32.600 0.056 0.000 1.302 2 T N 0.842 115.433 114.554 0.062 0.000 2.732 2 T HA 0.391 4.740 4.350 -0.001 0.000 0.287 2 T C 1.007 175.747 174.700 0.065 0.000 0.993 2 T CA -0.329 61.807 62.100 0.059 0.000 0.966 2 T CB 0.817 69.720 68.868 0.058 0.000 1.047 2 T HN 0.826 nan 8.240 nan 0.000 0.527 3 M N 0.087 119.721 119.600 0.057 0.000 2.082 3 M HA -0.077 4.402 4.480 -0.001 0.000 0.258 3 M C 2.303 178.643 176.300 0.067 0.000 1.071 3 M CA 1.983 57.316 55.300 0.055 0.000 1.103 3 M CB -0.661 31.971 32.600 0.053 0.000 1.307 3 M HN 0.746 nan 8.290 nan 0.000 0.409 4 M N 0.516 120.158 119.600 0.069 0.000 2.082 4 M HA -0.244 4.235 4.480 -0.001 0.000 0.258 4 M C 1.517 177.951 176.300 0.222 0.000 1.069 4 M CA 1.993 57.345 55.300 0.087 0.000 1.102 4 M CB -0.875 31.736 32.600 0.018 0.000 1.336 4 M HN 0.268 nan 8.290 nan 0.000 0.404 5 D N -0.478 120.049 120.400 0.211 0.000 2.158 5 D HA -0.213 4.426 4.640 -0.001 0.000 0.197 5 D C 1.996 178.445 176.300 0.249 0.000 0.995 5 D CA 1.807 55.965 54.000 0.262 0.000 0.846 5 D CB -0.381 40.519 40.800 0.165 0.000 0.941 5 D HN 0.484 nan 8.370 nan 0.000 0.456 6 M N 0.287 119.981 119.600 0.157 0.000 2.159 6 M HA -0.133 4.347 4.480 -0.001 0.000 0.263 6 M C 1.812 178.192 176.300 0.133 0.000 1.063 6 M CA 1.173 56.547 55.300 0.124 0.000 1.110 6 M CB -0.608 32.034 32.600 0.069 0.000 1.374 6 M HN 0.014 nan 8.290 nan 0.000 0.411 7 N N 0.406 119.157 118.700 0.085 0.000 2.069 7 N HA -0.151 4.589 4.740 -0.001 0.000 0.191 7 N C 1.554 177.100 175.510 0.060 0.000 1.031 7 N CA 1.317 54.376 53.050 0.016 0.000 0.852 7 N CB -0.268 38.133 38.487 -0.143 0.000 1.018 7 N HN 0.138 nan 8.380 nan 0.000 0.423 8 F N 1.370 121.453 119.950 0.221 0.000 2.146 8 F HA -0.076 4.450 4.527 -0.002 0.000 0.298 8 F C 2.442 178.408 175.800 0.277 0.000 1.096 8 F CA 1.003 59.206 58.000 0.338 0.000 1.275 8 F CB -0.300 38.948 39.000 0.412 0.000 1.008 8 F HN -0.064 nan 8.300 nan 0.000 0.480 9 K N -0.631 119.983 120.400 0.358 0.000 2.103 9 K HA -0.278 4.041 4.320 -0.001 0.000 0.207 9 K C 2.190 178.831 176.600 0.069 0.000 1.048 9 K CA 1.516 57.882 56.287 0.132 0.000 0.930 9 K CB -0.579 32.004 32.500 0.139 0.000 0.716 9 K HN 0.280 nan 8.250 nan 0.000 0.444 10 Y N 1.064 121.373 120.300 0.015 0.000 2.114 10 Y HA -0.302 4.248 4.550 -0.001 0.000 0.284 10 Y C 2.196 178.096 175.900 -0.001 0.000 1.143 10 Y CA 1.599 59.692 58.100 -0.012 0.000 1.135 10 Y CB -0.764 37.695 38.460 -0.002 0.000 0.980 10 Y HN 0.185 nan 8.280 nan 0.000 0.499 11 C N 0.046 119.307 119.300 -0.064 0.000 2.398 11 C HA -0.275 4.184 4.460 -0.001 0.000 0.276 11 C C 2.724 177.656 174.990 -0.096 0.000 1.222 11 C CA 1.770 60.754 59.018 -0.058 0.000 1.746 11 C CB -1.828 26.028 27.740 0.194 0.000 2.039 11 C HN 0.741 nan 8.230 nan 0.000 0.470 12 H N 1.102 119.927 119.070 -0.410 0.000 2.265 12 H HA -0.207 4.348 4.556 -0.002 0.000 0.295 12 H C 2.488 177.484 175.328 -0.553 0.000 1.084 12 H CA 1.902 57.372 56.048 -0.964 0.000 1.261 12 H CB -0.277 28.449 29.762 -1.727 0.000 1.360 12 H HN 0.369 nan 8.280 nan 0.000 0.487 13 K N 0.957 121.078 120.400 -0.465 0.000 2.074 13 K HA -0.175 4.145 4.320 -0.001 0.000 0.209 13 K C 2.285 178.701 176.600 -0.307 0.000 1.048 13 K CA 1.821 57.871 56.287 -0.394 0.000 0.926 13 K CB -0.295 32.049 32.500 -0.260 0.000 0.713 13 K HN 0.441 nan 8.250 nan 0.000 0.444 14 I N 0.819 121.200 120.570 -0.315 0.000 2.127 14 I HA -0.329 3.840 4.170 -0.001 0.000 0.241 14 I C 2.835 178.948 176.117 -0.006 0.000 1.075 14 I CA 1.433 62.654 61.300 -0.132 0.000 1.334 14 I CB -0.242 37.690 38.000 -0.112 0.000 1.040 14 I HN 0.304 nan 8.210 nan 0.000 0.405 15 M N 0.885 120.418 119.600 -0.112 0.000 2.082 15 M HA -0.294 4.185 4.480 -0.001 0.000 0.258 15 M C 2.242 178.383 176.300 -0.264 0.000 1.069 15 M CA 2.045 57.096 55.300 -0.415 0.000 1.102 15 M CB -0.143 32.192 32.600 -0.442 0.000 1.336 15 M HN 0.063 nan 8.290 nan 0.000 0.404 16 K N -0.390 119.883 120.400 -0.212 0.000 2.147 16 K HA -0.184 4.135 4.320 -0.001 0.000 0.205 16 K C 1.971 178.463 176.600 -0.179 0.000 1.049 16 K CA 1.299 57.481 56.287 -0.175 0.000 0.936 16 K CB -0.124 32.225 32.500 -0.250 0.000 0.722 16 K HN 0.301 nan 8.250 nan 0.000 0.446 17 K N 0.218 120.470 120.400 -0.247 0.000 2.001 17 K HA -0.102 4.217 4.320 -0.001 0.000 0.208 17 K C 1.605 177.998 176.600 -0.345 0.000 1.048 17 K CA 1.492 57.558 56.287 -0.368 0.000 0.932 17 K CB 0.023 32.170 32.500 -0.588 0.000 0.715 17 K HN 0.269 nan 8.250 nan 0.000 0.437 18 H N -2.196 116.896 119.070 0.038 0.000 2.553 18 H HA 0.198 4.753 4.556 -0.002 0.000 0.265 18 H C -0.235 175.180 175.328 0.144 0.000 0.964 18 H CA 0.205 56.326 56.048 0.122 0.000 1.156 18 H CB 0.920 30.816 29.762 0.223 0.000 1.411 18 H HN -0.079 nan 8.280 nan 0.000 0.558 19 S N 0.626 116.405 115.700 0.132 0.000 2.386 19 S HA 0.118 4.588 4.470 -0.001 0.000 0.152 19 S C 0.681 175.298 174.600 0.028 0.000 1.511 19 S CA -0.742 57.530 58.200 0.119 0.000 1.246 19 S CB 0.032 63.362 63.200 0.217 0.000 1.338 19 S HN 0.165 nan 8.310 nan 0.000 0.409 20 K N 1.074 121.481 120.400 0.011 0.000 2.057 20 K HA -0.060 4.259 4.320 -0.001 0.000 0.207 20 K C 1.866 178.479 176.600 0.021 0.000 1.049 20 K CA 1.591 57.885 56.287 0.012 0.000 0.931 20 K CB -0.521 31.979 32.500 -0.001 0.000 0.714 20 K HN 0.530 nan 8.250 nan 0.000 0.440 21 S N 1.349 117.013 115.700 -0.060 0.000 2.345 21 S HA -0.078 4.391 4.470 -0.001 0.000 0.220 21 S C 1.969 176.538 174.600 -0.052 0.000 1.031 21 S CA 1.209 59.344 58.200 -0.109 0.000 0.996 21 S CB -0.403 62.687 63.200 -0.182 0.000 0.882 21 S HN 0.145 nan 8.310 nan 0.000 0.445 22 F N 2.747 122.786 119.950 0.149 0.000 2.163 22 F HA -0.045 4.482 4.527 0.000 0.000 0.297 22 F C 2.929 178.837 175.800 0.180 0.000 1.094 22 F CA 0.641 58.739 58.000 0.164 0.000 1.290 22 F CB -1.459 37.724 39.000 0.305 0.000 1.017 22 F HN 0.257 nan 8.300 nan 0.000 0.483 23 S N -0.417 115.443 115.700 0.267 0.000 2.370 23 S HA -0.327 4.142 4.470 -0.001 0.000 0.226 23 S C 2.033 176.727 174.600 0.157 0.000 1.033 23 S CA 1.207 59.532 58.200 0.208 0.000 1.011 23 S CB -1.642 61.628 63.200 0.117 0.000 0.852 23 S HN 0.450 nan 8.310 nan 0.000 0.457 24 Y N 2.791 123.097 120.300 0.010 0.000 2.102 24 Y HA -0.207 4.344 4.550 0.002 0.000 0.280 24 Y C 2.665 178.475 175.900 -0.150 0.000 1.178 24 Y CA 1.585 59.651 58.100 -0.058 0.000 1.146 24 Y CB -0.892 37.526 38.460 -0.071 0.000 0.968 24 Y HN 0.371 nan 8.280 nan 0.000 0.504 25 A N -0.956 121.818 122.820 -0.076 0.000 1.874 25 A HA -0.062 4.257 4.320 -0.001 0.000 0.214 25 A C 1.885 179.241 177.584 -0.379 0.000 1.189 25 A CA 1.355 53.178 52.037 -0.356 0.000 0.615 25 A CB -1.163 17.549 19.000 -0.481 0.000 0.830 25 A HN 0.466 nan 8.150 nan 0.000 0.443 26 F N 0.701 120.632 119.950 -0.031 0.000 2.456 26 F HA -0.001 4.526 4.527 -0.001 0.000 0.298 26 F C 1.443 177.194 175.800 -0.080 0.000 1.104 26 F CA 0.832 58.794 58.000 -0.063 0.000 1.435 26 F CB -0.325 38.661 39.000 -0.023 0.000 1.078 26 F HN 0.176 nan 8.300 nan 0.000 0.546 27 D N 0.199 120.660 120.400 0.101 0.000 2.309 27 D HA -0.093 4.546 4.640 -0.001 0.000 0.212 27 D C 1.960 178.211 176.300 -0.082 0.000 0.968 27 D CA 0.891 54.925 54.000 0.056 0.000 0.882 27 D CB -0.315 40.531 40.800 0.075 0.000 0.918 27 D HN 0.265 nan 8.370 nan 0.000 0.503 28 L N -0.158 120.957 121.223 -0.181 0.000 2.610 28 L HA 0.078 4.418 4.340 -0.001 0.000 0.232 28 L C 0.847 177.638 176.870 -0.132 0.000 1.149 28 L CA -0.054 54.665 54.840 -0.202 0.000 0.872 28 L CB -0.235 41.609 42.059 -0.357 0.000 0.992 28 L HN -0.042 nan 8.230 nan 0.000 0.447 29 L N 0.209 121.365 121.223 -0.111 0.000 2.464 29 L HA 0.189 4.528 4.340 -0.001 0.000 0.264 29 L C -1.776 175.013 176.870 -0.135 0.000 1.199 29 L CA -1.854 52.919 54.840 -0.112 0.000 0.818 29 L CB -0.019 41.975 42.059 -0.108 0.000 1.102 29 L HN -0.171 nan 8.230 nan 0.000 0.473 30 P HA -0.050 nan 4.420 nan 0.000 0.268 30 P C 0.220 177.402 177.300 -0.197 0.000 1.208 30 P CA -0.070 62.950 63.100 -0.133 0.000 0.777 30 P CB 0.559 32.191 31.700 -0.115 0.000 0.875 31 E N 1.603 121.688 120.200 -0.192 0.000 2.114 31 E HA -0.260 4.089 4.350 -0.001 0.000 0.199 31 E C 0.731 177.117 176.600 -0.357 0.000 1.008 31 E CA 2.275 58.519 56.400 -0.260 0.000 0.810 31 E CB -0.656 28.936 29.700 -0.180 0.000 0.739 31 E HN 0.480 nan 8.360 nan 0.000 0.456 32 D N -1.014 119.219 120.400 -0.278 0.000 2.194 32 D HA -0.085 4.554 4.640 -0.001 0.000 0.204 32 D C 1.849 177.965 176.300 -0.306 0.000 0.964 32 D CA 0.841 54.666 54.000 -0.291 0.000 0.846 32 D CB -0.019 40.656 40.800 -0.209 0.000 0.962 32 D HN 0.211 nan 8.370 nan 0.000 0.490 33 Q N 0.031 119.665 119.800 -0.276 0.000 2.163 33 Q HA 0.075 4.415 4.340 -0.001 0.000 0.198 33 Q C 1.956 177.733 176.000 -0.372 0.000 0.954 33 Q CA 0.468 56.113 55.803 -0.263 0.000 0.851 33 Q CB 0.055 28.677 28.738 -0.193 0.000 0.928 33 Q HN 0.119 nan 8.270 nan 0.000 0.459 34 R N 1.151 121.369 120.500 -0.471 0.000 2.112 34 R HA -0.214 4.126 4.340 -0.001 0.000 0.242 34 R C 1.710 177.263 176.300 -1.244 0.000 1.137 34 R CA 1.897 57.550 56.100 -0.745 0.000 0.944 34 R CB 0.052 29.913 30.300 -0.733 0.000 0.857 34 R HN 0.079 nan 8.270 nan 0.000 0.435 35 K N -0.499 119.213 120.400 -1.147 0.000 2.057 35 K HA -0.058 4.261 4.320 -0.001 0.000 0.206 35 K C 2.105 178.522 176.600 -0.305 0.000 1.050 35 K CA 1.247 56.940 56.287 -0.989 0.000 0.935 35 K CB -0.132 31.704 32.500 -1.107 0.000 0.715 35 K HN 0.256 nan 8.250 nan 0.000 0.439 36 A N 1.037 123.701 122.820 -0.260 0.000 1.908 36 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 36 A C 2.360 179.922 177.584 -0.037 0.000 1.181 36 A CA 1.494 53.509 52.037 -0.037 0.000 0.627 36 A CB -0.693 18.259 19.000 -0.081 0.000 0.818 36 A HN 0.077 nan 8.150 nan 0.000 0.445 37 V N -1.597 118.206 119.914 -0.186 0.000 2.427 37 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 37 V C 2.402 178.551 176.094 0.093 0.000 1.051 37 V CA 1.551 63.754 62.300 -0.161 0.000 1.048 37 V CB -0.959 30.656 31.823 -0.347 0.000 0.666 37 V HN 0.764 nan 8.190 nan 0.000 0.456 38 W N 0.387 121.715 121.300 0.048 0.000 2.335 38 W HA -0.153 4.506 4.660 -0.002 0.000 0.311 38 W C 2.754 179.377 176.519 0.174 0.000 1.213 38 W CA 1.490 58.904 57.345 0.115 0.000 1.274 38 W CB -1.573 27.979 29.460 0.154 0.000 1.148 38 W HN 0.300 nan 8.180 nan 0.000 0.498 39 A N 0.189 123.276 122.820 0.445 0.000 1.877 39 A HA -0.163 4.156 4.320 -0.001 0.000 0.216 39 A C 2.081 179.767 177.584 0.171 0.000 1.186 39 A CA 1.946 54.142 52.037 0.265 0.000 0.620 39 A CB -1.013 18.159 19.000 0.288 0.000 0.822 39 A HN 0.223 nan 8.150 nan 0.000 0.443 40 I N -2.086 118.586 120.570 0.171 0.000 2.252 40 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 40 I C 2.458 178.660 176.117 0.142 0.000 1.102 40 I CA 1.632 63.030 61.300 0.162 0.000 1.385 40 I CB -0.384 37.669 38.000 0.089 0.000 1.064 40 I HN 0.543 nan 8.210 nan 0.000 0.414 41 Y N 1.696 122.026 120.300 0.049 0.000 2.165 41 Y HA -0.290 4.259 4.550 -0.002 0.000 0.286 41 Y C 2.469 178.401 175.900 0.052 0.000 1.155 41 Y CA 1.623 59.749 58.100 0.044 0.000 1.164 41 Y CB -0.238 38.269 38.460 0.079 0.000 0.978 41 Y HN 0.114 nan 8.280 nan 0.000 0.513 42 A N -0.989 121.971 122.820 0.234 0.000 1.930 42 A HA -0.052 4.267 4.320 -0.001 0.000 0.215 42 A C 2.302 179.876 177.584 -0.018 0.000 1.176 42 A CA 1.423 53.540 52.037 0.133 0.000 0.632 42 A CB -1.164 17.902 19.000 0.109 0.000 0.819 42 A HN 0.319 nan 8.150 nan 0.000 0.445 43 V N -0.361 119.529 119.914 -0.040 0.000 2.287 43 V HA -0.355 3.764 4.120 -0.001 0.000 0.248 43 V C 2.655 178.683 176.094 -0.111 0.000 1.053 43 V CA 2.257 64.481 62.300 -0.126 0.000 1.027 43 V CB -1.125 30.543 31.823 -0.258 0.000 0.646 43 V HN 0.718 nan 8.190 nan 0.000 0.447 44 C N -0.370 118.883 119.300 -0.078 0.000 2.425 44 C HA -0.103 4.356 4.460 -0.001 0.000 0.277 44 C C 2.879 177.740 174.990 -0.215 0.000 1.280 44 C CA 0.969 59.923 59.018 -0.106 0.000 1.744 44 C CB -1.125 26.541 27.740 -0.123 0.000 1.989 44 C HN 0.582 nan 8.230 nan 0.000 0.491 45 R N 1.823 122.117 120.500 -0.344 0.000 2.083 45 R HA -0.146 4.193 4.340 -0.001 0.000 0.237 45 R C 1.999 178.212 176.300 -0.146 0.000 1.137 45 R CA 1.806 57.721 56.100 -0.308 0.000 0.951 45 R CB -0.379 29.768 30.300 -0.256 0.000 0.851 45 R HN 0.327 nan 8.270 nan 0.000 0.434 46 K N -0.059 120.300 120.400 -0.069 0.000 2.103 46 K HA 0.073 4.392 4.320 -0.001 0.000 0.204 46 K C 1.882 178.515 176.600 0.055 0.000 1.052 46 K CA 1.435 57.747 56.287 0.041 0.000 0.945 46 K CB -0.194 32.360 32.500 0.089 0.000 0.722 46 K HN 0.213 nan 8.250 nan 0.000 0.443 47 I N 0.464 121.024 120.570 -0.017 0.000 2.127 47 I HA -0.299 3.870 4.170 -0.001 0.000 0.241 47 I C 1.839 177.956 176.117 -0.000 0.000 1.075 47 I CA 1.763 63.058 61.300 -0.008 0.000 1.334 47 I CB -0.298 37.692 38.000 -0.017 0.000 1.040 47 I HN 0.223 nan 8.210 nan 0.000 0.405 48 D N 0.488 120.864 120.400 -0.040 0.000 2.263 48 D HA -0.197 4.442 4.640 -0.001 0.000 0.208 48 D C 1.358 177.635 176.300 -0.038 0.000 0.971 48 D CA 1.127 55.098 54.000 -0.049 0.000 0.867 48 D CB 0.048 40.794 40.800 -0.089 0.000 0.929 48 D HN 0.235 nan 8.370 nan 0.000 0.492 49 D N -1.440 118.945 120.400 -0.026 0.000 2.379 49 D HA 0.104 4.743 4.640 -0.001 0.000 0.208 49 D C 1.753 178.064 176.300 0.018 0.000 1.065 49 D CA 0.065 54.047 54.000 -0.030 0.000 0.848 49 D CB 0.148 40.903 40.800 -0.076 0.000 0.949 49 D HN -0.053 nan 8.370 nan 0.000 0.509 50 S N 0.506 116.261 115.700 0.092 0.000 2.414 50 S HA -0.218 4.251 4.470 -0.001 0.000 0.241 50 S C 1.077 175.736 174.600 0.098 0.000 1.079 50 S CA 1.165 59.477 58.200 0.186 0.000 1.087 50 S CB -0.300 62.983 63.200 0.138 0.000 0.927 50 S HN 0.410 nan 8.310 nan 0.000 0.456 58 Q N 0.990 120.814 119.800 0.040 0.000 2.354 58 Q HA 0.051 4.390 4.340 -0.001 0.000 0.203 58 Q C 1.423 177.483 176.000 0.100 0.000 0.933 58 Q CA 1.032 56.867 55.803 0.053 0.000 0.901 58 Q CB 0.226 28.994 28.738 0.049 0.000 1.007 58 Q HN 0.739 nan 8.270 nan 0.000 0.495 59 F N 1.948 121.886 119.950 -0.020 0.000 2.171 59 F HA -0.191 4.335 4.527 -0.002 0.000 0.300 59 F C 1.916 177.708 175.800 -0.013 0.000 1.090 59 F CA 0.775 58.767 58.000 -0.013 0.000 1.293 59 F CB -0.044 38.947 39.000 -0.015 0.000 1.013 59 F HN 0.052 nan 8.300 nan 0.000 0.486 60 L N 0.978 122.214 121.223 0.023 0.000 2.056 60 L HA -0.188 4.151 4.340 -0.001 0.000 0.207 60 L C 2.024 178.848 176.870 -0.076 0.000 1.078 60 L CA 1.965 56.776 54.840 -0.047 0.000 0.749 60 L CB -1.183 40.887 42.059 0.018 0.000 0.901 60 L HN 0.201 nan 8.230 nan 0.000 0.433 61 N N -0.888 117.786 118.700 -0.043 0.000 2.104 61 N HA -0.259 4.481 4.740 -0.001 0.000 0.190 61 N C 1.705 177.169 175.510 -0.077 0.000 1.024 61 N CA 1.561 54.589 53.050 -0.036 0.000 0.853 61 N CB -0.322 38.157 38.487 -0.013 0.000 1.008 61 N HN 0.588 nan 8.380 nan 0.000 0.424 62 Q N 0.902 120.629 119.800 -0.121 0.000 2.061 62 Q HA -0.071 4.269 4.340 -0.001 0.000 0.204 62 Q C 2.269 178.139 176.000 -0.218 0.000 0.984 62 Q CA 1.129 56.838 55.803 -0.156 0.000 0.846 62 Q CB -0.128 28.499 28.738 -0.185 0.000 0.902 62 Q HN 0.431 nan 8.270 nan 0.000 0.421 63 I N 0.722 121.085 120.570 -0.345 0.000 2.226 63 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 63 I C 2.527 178.545 176.117 -0.164 0.000 1.100 63 I CA 1.142 62.252 61.300 -0.315 0.000 1.374 63 I CB -0.266 37.525 38.000 -0.349 0.000 1.057 63 I HN 0.164 nan 8.210 nan 0.000 0.413 64 K N 1.209 121.551 120.400 -0.096 0.000 2.057 64 K HA -0.224 4.096 4.320 -0.001 0.000 0.207 64 K C 1.931 178.519 176.600 -0.019 0.000 1.049 64 K CA 1.635 57.917 56.287 -0.008 0.000 0.931 64 K CB -0.009 32.494 32.500 0.006 0.000 0.714 64 K HN 0.337 nan 8.250 nan 0.000 0.440 65 E N 0.475 120.644 120.200 -0.051 0.000 2.051 65 E HA -0.182 4.168 4.350 -0.001 0.000 0.192 65 E C 1.756 178.338 176.600 -0.030 0.000 0.991 65 E CA 1.443 57.818 56.400 -0.042 0.000 0.799 65 E CB -0.033 29.646 29.700 -0.034 0.000 0.748 65 E HN 0.370 nan 8.360 nan 0.000 0.449 66 D N 0.829 121.213 120.400 -0.025 0.000 2.116 66 D HA -0.190 4.449 4.640 -0.001 0.000 0.193 66 D C 2.014 178.292 176.300 -0.036 0.000 0.998 66 D CA 1.028 55.047 54.000 0.031 0.000 0.836 66 D CB -0.348 40.409 40.800 -0.071 0.000 0.951 66 D HN 0.214 nan 8.370 nan 0.000 0.449 67 I N 0.749 121.276 120.570 -0.071 0.000 2.163 67 I HA -0.311 3.858 4.170 -0.001 0.000 0.243 67 I C 2.520 178.660 176.117 0.038 0.000 1.085 67 I CA 1.243 62.536 61.300 -0.011 0.000 1.347 67 I CB -0.332 37.676 38.000 0.014 0.000 1.044 67 I HN 0.009 nan 8.210 nan 0.000 0.408 68 Q N 0.343 120.168 119.800 0.043 0.000 2.084 68 Q HA -0.172 4.168 4.340 -0.001 0.000 0.202 68 Q C 2.429 178.343 176.000 -0.144 0.000 0.978 68 Q CA 1.978 57.759 55.803 -0.037 0.000 0.844 68 Q CB -0.137 28.552 28.738 -0.081 0.000 0.898 68 Q HN 0.474 nan 8.270 nan 0.000 0.426 69 S N 0.919 116.529 115.700 -0.150 0.000 2.370 69 S HA -0.144 4.325 4.470 -0.001 0.000 0.226 69 S C 1.935 176.387 174.600 -0.247 0.000 1.033 69 S CA 1.066 59.112 58.200 -0.256 0.000 1.011 69 S CB -0.255 62.598 63.200 -0.578 0.000 0.852 69 S HN 0.309 nan 8.310 nan 0.000 0.457 70 I N 1.367 121.837 120.570 -0.167 0.000 2.315 70 I HA -0.174 3.995 4.170 -0.001 0.000 0.248 70 I C 2.721 178.724 176.117 -0.189 0.000 1.117 70 I CA 1.213 62.504 61.300 -0.015 0.000 1.404 70 I CB -0.323 37.745 38.000 0.113 0.000 1.071 70 I HN 0.385 nan 8.210 nan 0.000 0.419 71 E N 1.578 121.448 120.200 -0.551 0.000 2.015 71 E HA -0.282 4.068 4.350 -0.001 0.000 0.191 71 E C 2.235 178.543 176.600 -0.487 0.000 0.991 71 E CA 1.386 57.171 56.400 -1.025 0.000 0.802 71 E CB 0.049 29.060 29.700 -1.150 0.000 0.759 71 E HN 0.275 nan 8.360 nan 0.000 0.447 72 K N -1.038 119.122 120.400 -0.401 0.000 2.148 72 K HA -0.108 4.211 4.320 -0.001 0.000 0.204 72 K C -0.072 176.170 176.600 -0.597 0.000 1.050 72 K CA 0.944 56.926 56.287 -0.509 0.000 0.942 72 K CB 0.179 32.313 32.500 -0.610 0.000 0.724 72 K HN 0.135 nan 8.250 nan 0.000 0.446 73 Y N -0.032 120.291 120.300 0.037 0.000 2.511 73 Y HA 0.254 4.803 4.550 -0.001 0.000 0.356 73 Y C -2.109 173.894 175.900 0.171 0.000 1.002 73 Y CA -2.717 55.467 58.100 0.140 0.000 1.127 73 Y CB 1.212 39.808 38.460 0.225 0.000 1.137 73 Y HN 0.077 nan 8.280 nan 0.000 0.652 74 P HA -0.213 nan 4.420 nan 0.000 0.216 74 P C 0.621 177.805 177.300 -0.193 0.000 1.150 74 P CA 1.837 64.906 63.100 -0.051 0.000 0.843 74 P CB 0.206 31.768 31.700 -0.230 0.000 0.787 75 Y N -0.899 119.483 120.300 0.135 0.000 2.493 75 Y HA 0.178 4.728 4.550 -0.001 0.000 0.275 75 Y C 1.147 177.068 175.900 0.037 0.000 1.183 75 Y CA -0.053 58.096 58.100 0.081 0.000 1.258 75 Y CB -0.106 38.395 38.460 0.068 0.000 1.108 75 Y HN -0.088 nan 8.280 nan 0.000 0.521 76 E N -0.530 119.713 120.200 0.071 0.000 2.222 76 E HA 0.137 4.486 4.350 -0.001 0.000 0.267 76 E C -1.369 175.027 176.600 -0.340 0.000 0.963 76 E CA -1.128 55.198 56.400 -0.123 0.000 0.837 76 E CB 1.458 31.022 29.700 -0.227 0.000 1.183 76 E HN 0.181 nan 8.360 nan 0.000 0.403 77 Y N 2.223 122.296 120.300 -0.379 0.000 2.335 77 Y HA 0.098 4.647 4.550 -0.001 0.000 0.331 77 Y C -0.032 175.483 175.900 -0.643 0.000 1.094 77 Y CA 0.224 58.078 58.100 -0.409 0.000 1.253 77 Y CB 0.456 38.780 38.460 -0.227 0.000 1.203 77 Y HN 0.352 nan 8.280 nan 0.000 0.508 78 H N 4.119 122.595 119.070 -0.989 0.000 2.621 78 H HA 0.243 4.799 4.556 -0.001 0.000 0.360 78 H C -0.981 173.649 175.328 -1.163 0.000 1.163 78 H CA -0.894 54.618 56.048 -0.893 0.000 1.194 78 H CB 1.358 30.448 29.762 -1.119 0.000 1.649 78 H HN 0.692 nan 8.280 nan 0.000 0.532 79 H N 1.673 120.493 119.070 -0.416 0.000 2.788 79 H HA 0.148 4.703 4.556 -0.001 0.000 0.254 79 H C -0.312 174.905 175.328 -0.185 0.000 1.541 79 H CA -0.344 55.565 56.048 -0.232 0.000 1.295 79 H CB -0.812 28.931 29.762 -0.033 0.000 1.592 79 H HN 0.252 nan 8.280 nan 0.000 0.545 80 F N 1.164 121.101 119.950 -0.022 0.000 2.629 80 F HA -0.091 4.436 4.527 -0.001 0.000 0.377 80 F C 1.733 177.531 175.800 -0.004 0.000 1.101 80 F CA 0.402 58.381 58.000 -0.036 0.000 1.301 80 F CB 0.727 39.680 39.000 -0.078 0.000 1.062 80 F HN 0.549 nan 8.300 nan 0.000 0.583 81 Q N 1.284 121.193 119.800 0.181 0.000 2.331 81 Q HA -0.039 4.300 4.340 -0.001 0.000 0.203 81 Q C 1.596 177.637 176.000 0.068 0.000 0.944 81 Q CA 1.177 57.037 55.803 0.095 0.000 0.892 81 Q CB 0.095 28.858 28.738 0.041 0.000 0.983 81 Q HN 0.812 nan 8.270 nan 0.000 0.482 82 S N 0.214 115.915 115.700 0.002 0.000 2.836 82 S HA 0.052 4.521 4.470 -0.001 0.000 0.164 82 S C 0.269 174.936 174.600 0.111 0.000 0.714 82 S CA -0.231 57.910 58.200 -0.098 0.000 0.906 82 S CB -0.027 62.817 63.200 -0.594 0.000 0.702 82 S HN 0.075 nan 8.310 nan 0.000 0.571 83 D N 0.485 120.908 120.400 0.038 0.000 2.453 83 D HA 0.370 5.009 4.640 -0.001 0.000 0.238 83 D C 0.748 177.051 176.300 0.005 0.000 1.088 83 D CA -0.562 53.502 54.000 0.107 0.000 0.854 83 D CB 1.434 42.356 40.800 0.204 0.000 1.076 83 D HN 0.433 nan 8.370 nan 0.000 0.533 84 R N 3.552 124.077 120.500 0.042 0.000 2.081 84 R HA -0.073 4.266 4.340 -0.001 0.000 0.235 84 R C 1.662 177.962 176.300 0.000 0.000 1.131 84 R CA 1.046 57.186 56.100 0.067 0.000 0.960 84 R CB 0.223 30.591 30.300 0.113 0.000 0.856 84 R HN 0.347 nan 8.270 nan 0.000 0.436 85 R N 0.171 120.659 120.500 -0.020 0.000 2.091 85 R HA -0.124 4.216 4.340 -0.001 0.000 0.238 85 R C 2.350 178.644 176.300 -0.009 0.000 1.136 85 R CA 1.942 58.034 56.100 -0.014 0.000 0.959 85 R CB -0.370 29.894 30.300 -0.060 0.000 0.856 85 R HN 0.326 nan 8.270 nan 0.000 0.437 86 I N 0.090 120.678 120.570 0.030 0.000 2.286 86 I HA -0.230 3.939 4.170 -0.001 0.000 0.245 86 I C 2.282 178.268 176.117 -0.219 0.000 1.104 86 I CA 0.885 62.161 61.300 -0.040 0.000 1.397 86 I CB -0.163 37.852 38.000 0.025 0.000 1.072 86 I HN 0.151 nan 8.210 nan 0.000 0.417 87 M N -0.248 119.130 119.600 -0.370 0.000 2.175 87 M HA -0.132 4.347 4.480 -0.001 0.000 0.264 87 M C 2.374 178.320 176.300 -0.589 0.000 1.063 87 M CA 1.574 56.419 55.300 -0.759 0.000 1.119 87 M CB -0.785 30.889 32.600 -1.545 0.000 1.377 87 M HN 0.228 nan 8.290 nan 0.000 0.415 88 M N -0.064 119.368 119.600 -0.281 0.000 2.117 88 M HA -0.119 4.360 4.480 -0.001 0.000 0.262 88 M C 2.343 178.604 176.300 -0.065 0.000 1.065 88 M CA 1.792 57.088 55.300 -0.007 0.000 1.114 88 M CB -1.399 31.229 32.600 0.047 0.000 1.361 88 M HN 0.295 nan 8.290 nan 0.000 0.408 89 A N -0.092 122.588 122.820 -0.234 0.000 1.930 89 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 89 A C 2.185 179.709 177.584 -0.099 0.000 1.175 89 A CA 1.215 52.987 52.037 -0.442 0.000 0.627 89 A CB -0.806 17.678 19.000 -0.860 0.000 0.815 89 A HN 0.429 nan 8.150 nan 0.000 0.443 90 L N -0.124 121.036 121.223 -0.105 0.000 2.056 90 L HA -0.166 4.173 4.340 -0.001 0.000 0.207 90 L C 2.503 179.391 176.870 0.031 0.000 1.078 90 L CA 2.638 57.456 54.840 -0.037 0.000 0.749 90 L CB -0.663 41.305 42.059 -0.152 0.000 0.901 90 L HN 0.605 nan 8.230 nan 0.000 0.433 91 Q N -1.571 118.245 119.800 0.027 0.000 2.119 91 Q HA -0.308 4.031 4.340 -0.001 0.000 0.201 91 Q C 2.250 178.305 176.000 0.091 0.000 0.972 91 Q CA 1.822 57.683 55.803 0.096 0.000 0.847 91 Q CB -0.286 28.570 28.738 0.196 0.000 0.903 91 Q HN 0.750 nan 8.270 nan 0.000 0.433 92 H N -0.317 118.797 119.070 0.073 0.000 2.352 92 H HA -0.109 4.446 4.556 -0.002 0.000 0.299 92 H C 1.829 177.256 175.328 0.166 0.000 1.097 92 H CA 2.047 58.181 56.048 0.144 0.000 1.311 92 H CB -0.188 29.753 29.762 0.297 0.000 1.377 92 H HN 0.123 nan 8.280 nan 0.000 0.504 93 V N 0.648 120.688 119.914 0.209 0.000 2.287 93 V HA -0.277 3.843 4.120 -0.001 0.000 0.248 93 V C 2.694 178.789 176.094 0.001 0.000 1.053 93 V CA 1.779 64.158 62.300 0.131 0.000 1.027 93 V CB -1.261 30.666 31.823 0.173 0.000 0.646 93 V HN 0.699 nan 8.190 nan 0.000 0.447 94 A N -1.069 121.747 122.820 -0.007 0.000 2.125 94 A HA -0.247 4.072 4.320 -0.001 0.000 0.219 94 A C 2.119 179.635 177.584 -0.113 0.000 1.156 94 A CA 1.563 53.596 52.037 -0.006 0.000 0.671 94 A CB -0.427 18.652 19.000 0.132 0.000 0.794 94 A HN 0.659 nan 8.150 nan 0.000 0.459 95 Q N -1.397 118.215 119.800 -0.314 0.000 2.311 95 Q HA -0.075 4.264 4.340 -0.001 0.000 0.203 95 Q C 1.220 176.964 176.000 -0.426 0.000 0.954 95 Q CA 1.141 56.632 55.803 -0.519 0.000 0.885 95 Q CB 0.035 28.328 28.738 -0.741 0.000 0.963 95 Q HN 0.833 nan 8.270 nan 0.000 0.471 96 H N -1.234 117.805 119.070 -0.052 0.000 2.855 96 H HA 0.297 4.852 4.556 -0.002 0.000 0.259 96 H C 0.121 175.440 175.328 -0.015 0.000 0.972 96 H CA 0.215 56.245 56.048 -0.030 0.000 1.213 96 H CB 0.987 30.696 29.762 -0.088 0.000 1.451 96 H HN -0.089 nan 8.280 nan 0.000 0.484 97 K N 1.684 122.117 120.400 0.056 0.000 2.385 97 K HA 0.268 4.587 4.320 -0.001 0.000 0.248 97 K C -0.393 176.217 176.600 0.018 0.000 0.955 97 K CA -0.900 55.405 56.287 0.030 0.000 0.816 97 K CB 2.167 34.669 32.500 0.004 0.000 1.250 97 K HN -0.045 nan 8.250 nan 0.000 0.434 98 N N 2.031 120.744 118.700 0.021 0.000 2.402 98 N HA 0.248 4.987 4.740 -0.001 0.000 0.252 98 N C -0.401 175.086 175.510 -0.039 0.000 1.118 98 N CA 0.044 53.109 53.050 0.025 0.000 0.945 98 N CB 0.208 38.731 38.487 0.059 0.000 1.147 98 N HN 0.392 nan 8.380 nan 0.000 0.495 99 I N 1.114 121.600 120.570 -0.139 0.000 2.359 99 I HA 0.272 4.441 4.170 -0.001 0.000 0.294 99 I C 0.455 176.294 176.117 -0.463 0.000 0.987 99 I CA -0.924 60.155 61.300 -0.367 0.000 1.225 99 I CB 1.468 39.107 38.000 -0.602 0.000 1.366 99 I HN 0.389 nan 8.210 nan 0.000 0.466 100 A N 6.349 128.949 122.820 -0.367 0.000 2.915 100 A HA 0.255 4.574 4.320 -0.001 0.000 0.292 100 A C 0.756 178.124 177.584 -0.359 0.000 1.632 100 A CA -0.185 51.690 52.037 -0.270 0.000 1.337 100 A CB -0.773 18.107 19.000 -0.199 0.000 1.111 100 A HN 0.728 nan 8.150 nan 0.000 0.569 101 F N 0.715 120.584 119.950 -0.135 0.000 2.120 101 F HA -0.273 4.253 4.527 -0.001 0.000 0.300 101 F C 2.545 178.005 175.800 -0.567 0.000 1.095 101 F CA 2.143 59.992 58.000 -0.252 0.000 1.249 101 F CB -0.335 38.583 39.000 -0.135 0.000 0.995 101 F HN 0.580 nan 8.300 nan 0.000 0.480 102 Q N 0.592 120.325 119.800 -0.110 0.000 2.112 102 Q HA -0.181 4.158 4.340 -0.001 0.000 0.206 102 Q C 2.155 178.093 176.000 -0.105 0.000 0.987 102 Q CA 2.264 58.053 55.803 -0.022 0.000 0.858 102 Q CB -0.681 28.104 28.738 0.077 0.000 0.905 102 Q HN 0.293 nan 8.270 nan 0.000 0.420 103 S N -0.502 115.085 115.700 -0.188 0.000 2.419 103 S HA -0.079 4.390 4.470 -0.001 0.000 0.233 103 S C 1.386 175.821 174.600 -0.275 0.000 1.016 103 S CA 1.019 59.086 58.200 -0.222 0.000 0.974 103 S CB -0.341 62.687 63.200 -0.288 0.000 0.786 103 S HN 0.386 nan 8.310 nan 0.000 0.492 104 F N 0.283 120.063 119.950 -0.283 0.000 2.234 104 F HA 0.066 4.592 4.527 -0.002 0.000 0.296 104 F C 1.927 177.664 175.800 -0.105 0.000 1.089 104 F CA 0.316 58.180 58.000 -0.227 0.000 1.343 104 F CB -0.772 38.076 39.000 -0.254 0.000 1.040 104 F HN 0.181 nan 8.300 nan 0.000 0.498 105 Y N 0.150 120.573 120.300 0.206 0.000 2.224 105 Y HA -0.196 4.353 4.550 -0.001 0.000 0.289 105 Y C 2.206 178.157 175.900 0.084 0.000 1.146 105 Y CA 0.632 58.807 58.100 0.126 0.000 1.182 105 Y CB -1.613 36.911 38.460 0.106 0.000 0.983 105 Y HN 0.039 nan 8.280 nan 0.000 0.524 106 N N 0.112 118.918 118.700 0.177 0.000 2.120 106 N HA -0.146 4.593 4.740 -0.001 0.000 0.188 106 N C 1.944 177.486 175.510 0.054 0.000 1.024 106 N CA 1.092 54.210 53.050 0.113 0.000 0.852 106 N CB -0.781 37.764 38.487 0.097 0.000 1.003 106 N HN 0.308 nan 8.380 nan 0.000 0.424 107 L N 1.195 122.425 121.223 0.013 0.000 2.046 107 L HA 0.003 4.342 4.340 -0.001 0.000 0.208 107 L C 1.892 178.798 176.870 0.061 0.000 1.077 107 L CA 1.319 56.157 54.840 -0.004 0.000 0.747 107 L CB -0.552 41.499 42.059 -0.014 0.000 0.896 107 L HN 0.118 nan 8.230 nan 0.000 0.432 108 I N -0.403 120.239 120.570 0.119 0.000 2.179 108 I HA -0.286 3.883 4.170 -0.001 0.000 0.242 108 I C 2.086 178.293 176.117 0.150 0.000 1.088 108 I CA 1.425 62.808 61.300 0.137 0.000 1.357 108 I CB -0.674 37.437 38.000 0.185 0.000 1.051 108 I HN 0.262 nan 8.210 nan 0.000 0.409 109 D N 0.708 121.192 120.400 0.139 0.000 2.133 109 D HA -0.174 4.465 4.640 -0.001 0.000 0.195 109 D C 2.182 178.544 176.300 0.104 0.000 0.997 109 D CA 1.746 55.806 54.000 0.099 0.000 0.840 109 D CB -0.442 40.401 40.800 0.070 0.000 0.947 109 D HN 0.274 nan 8.370 nan 0.000 0.452 110 T N -0.023 114.587 114.554 0.093 0.000 2.821 110 T HA -0.076 4.273 4.350 -0.001 0.000 0.267 110 T C 2.188 176.948 174.700 0.101 0.000 1.046 110 T CA 0.649 62.803 62.100 0.090 0.000 1.139 110 T CB -0.240 68.655 68.868 0.046 0.000 0.871 110 T HN -0.008 nan 8.240 nan 0.000 0.454 111 V N 0.681 120.652 119.914 0.095 0.000 2.453 111 V HA -0.120 3.999 4.120 -0.001 0.000 0.247 111 V C 2.080 178.253 176.094 0.131 0.000 1.048 111 V CA 1.259 63.609 62.300 0.083 0.000 1.049 111 V CB -0.723 31.133 31.823 0.055 0.000 0.672 111 V HN 0.462 nan 8.190 nan 0.000 0.457 112 Y N 1.886 122.190 120.300 0.008 0.000 2.128 112 Y HA -0.247 4.302 4.550 -0.002 0.000 0.284 112 Y C 2.380 178.246 175.900 -0.055 0.000 1.154 112 Y CA 1.648 59.742 58.100 -0.010 0.000 1.149 112 Y CB -0.508 37.973 38.460 0.035 0.000 0.976 112 Y HN 0.230 nan 8.280 nan 0.000 0.505 113 K N -0.372 120.202 120.400 0.290 0.000 2.211 113 K HA -0.174 4.145 4.320 -0.001 0.000 0.203 113 K C 1.737 178.431 176.600 0.157 0.000 1.050 113 K CA 1.351 57.772 56.287 0.224 0.000 0.945 113 K CB -0.287 32.320 32.500 0.178 0.000 0.732 113 K HN 0.288 nan 8.250 nan 0.000 0.451 114 D N 1.318 121.793 120.400 0.124 0.000 2.263 114 D HA -0.145 4.494 4.640 -0.001 0.000 0.208 114 D C 1.766 178.094 176.300 0.046 0.000 0.971 114 D CA 0.983 55.047 54.000 0.106 0.000 0.867 114 D CB 0.217 41.047 40.800 0.049 0.000 0.929 114 D HN 0.170 nan 8.370 nan 0.000 0.492 115 Q N -0.933 118.799 119.800 -0.114 0.000 2.135 115 Q HA -0.154 4.185 4.340 -0.001 0.000 0.204 115 Q C 0.756 176.666 176.000 -0.149 0.000 0.981 115 Q CA 1.060 56.725 55.803 -0.231 0.000 0.856 115 Q CB 0.024 28.486 28.738 -0.460 0.000 0.902 115 Q HN 0.600 nan 8.270 nan 0.000 0.425 116 H N -1.383 117.787 119.070 0.167 0.000 2.488 116 H HA 0.093 4.648 4.556 -0.001 0.000 0.294 116 H C -0.526 174.870 175.328 0.113 0.000 1.088 116 H CA -0.538 55.582 56.048 0.121 0.000 1.086 116 H CB -0.644 29.191 29.762 0.121 0.000 1.569 116 H HN 0.101 nan 8.280 nan 0.000 0.548 117 F N 3.141 123.121 119.950 0.051 0.000 2.590 117 F HA 0.127 4.653 4.527 -0.002 0.000 0.389 117 F C 0.549 176.309 175.800 -0.066 0.000 1.049 117 F CA 0.131 58.120 58.000 -0.019 0.000 1.199 117 F CB 0.648 39.611 39.000 -0.062 0.000 1.058 117 F HN -0.029 nan 8.300 nan 0.000 0.556 118 T N 7.724 121.779 114.554 -0.831 0.000 2.876 118 T HA 0.476 4.825 4.350 -0.001 0.000 0.289 118 T C 0.123 174.053 174.700 -1.282 0.000 1.014 118 T CA -0.953 60.631 62.100 -0.860 0.000 0.986 118 T CB 0.650 69.304 68.868 -0.357 0.000 1.021 118 T HN 0.662 nan 8.240 nan 0.000 0.458 119 M N 3.107 122.040 119.600 -1.111 0.000 2.233 119 M HA 0.136 4.615 4.480 -0.001 0.000 0.307 119 M C -0.447 175.562 176.300 -0.484 0.000 1.026 119 M CA 0.556 55.354 55.300 -0.837 0.000 1.109 119 M CB 0.050 32.444 32.600 -0.343 0.000 1.463 119 M HN 0.507 nan 8.290 nan 0.000 0.436 120 F N 0.974 120.943 119.950 0.033 0.000 2.427 120 F HA 0.147 4.672 4.527 -0.003 0.000 0.352 120 F C 1.472 177.299 175.800 0.045 0.000 1.100 120 F CA -0.475 57.571 58.000 0.075 0.000 1.191 120 F CB 0.196 39.279 39.000 0.138 0.000 1.128 120 F HN 0.533 nan 8.300 nan 0.000 0.533 121 E N 0.626 120.953 120.200 0.212 0.000 2.107 121 E HA -0.053 4.296 4.350 -0.001 0.000 0.191 121 E C 0.826 177.503 176.600 0.128 0.000 0.982 121 E CA 1.163 57.637 56.400 0.124 0.000 0.809 121 E CB -0.215 29.535 29.700 0.083 0.000 0.756 121 E HN 0.668 nan 8.360 nan 0.000 0.459 122 T N -1.886 112.747 114.554 0.133 0.000 2.906 122 T HA 0.283 4.632 4.350 -0.001 0.000 0.295 122 T C 0.321 175.020 174.700 -0.002 0.000 1.075 122 T CA -0.823 61.321 62.100 0.073 0.000 1.005 122 T CB 1.914 70.812 68.868 0.050 0.000 1.136 122 T HN -0.374 nan 8.240 nan 0.000 0.498 123 D N 0.865 121.230 120.400 -0.058 0.000 2.228 123 D HA -0.063 4.576 4.640 -0.001 0.000 0.203 123 D C 2.163 178.138 176.300 -0.543 0.000 0.988 123 D CA 1.702 55.499 54.000 -0.339 0.000 0.864 123 D CB -0.448 40.244 40.800 -0.179 0.000 0.928 123 D HN 0.763 nan 8.370 nan 0.000 0.469 124 A N 0.530 123.258 122.820 -0.153 0.000 1.968 124 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 124 A C 2.051 179.592 177.584 -0.072 0.000 1.169 124 A CA 1.094 53.118 52.037 -0.023 0.000 0.638 124 A CB -0.298 18.741 19.000 0.065 0.000 0.812 124 A HN 0.175 nan 8.150 nan 0.000 0.446 125 E N -0.608 119.528 120.200 -0.106 0.000 2.106 125 E HA -0.140 4.209 4.350 -0.001 0.000 0.192 125 E C 1.911 178.174 176.600 -0.562 0.000 0.984 125 E CA 1.104 57.430 56.400 -0.124 0.000 0.806 125 E CB -0.217 29.560 29.700 0.128 0.000 0.750 125 E HN 0.536 nan 8.360 nan 0.000 0.458 126 L N 0.323 121.031 121.223 -0.858 0.000 2.017 126 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 126 L C 1.779 178.337 176.870 -0.520 0.000 1.073 126 L CA 1.699 55.815 54.840 -1.207 0.000 0.745 126 L CB -0.417 41.178 42.059 -0.774 0.000 0.894 126 L HN -0.003 nan 8.230 nan 0.000 0.432 127 F N 0.453 120.306 119.950 -0.161 0.000 2.269 127 F HA 0.055 4.580 4.527 -0.003 0.000 0.301 127 F C 2.526 178.316 175.800 -0.017 0.000 1.082 127 F CA 0.704 58.676 58.000 -0.047 0.000 1.360 127 F CB -1.829 37.182 39.000 0.017 0.000 1.041 127 F HN 0.203 nan 8.300 nan 0.000 0.512 128 G N -0.433 108.425 108.800 0.096 0.000 2.408 128 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.217 128 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.217 128 G C 1.910 176.886 174.900 0.126 0.000 1.150 128 G CA 0.812 45.985 45.100 0.120 0.000 0.776 128 G HN 0.444 nan 8.290 nan 0.000 0.542 129 A N 0.070 122.887 122.820 -0.005 0.000 1.897 129 A HA -0.009 4.310 4.320 -0.001 0.000 0.215 129 A C 2.559 180.159 177.584 0.027 0.000 1.181 129 A CA 1.615 53.681 52.037 0.048 0.000 0.620 129 A CB -0.963 18.102 19.000 0.109 0.000 0.821 129 A HN 0.393 nan 8.150 nan 0.000 0.443 130 C N -1.901 117.417 119.300 0.030 0.000 2.398 130 C HA -0.172 4.288 4.460 -0.001 0.000 0.276 130 C C 2.472 177.480 174.990 0.030 0.000 1.222 130 C CA 1.082 60.124 59.018 0.040 0.000 1.746 130 C CB -1.703 26.111 27.740 0.124 0.000 2.039 130 C HN 0.730 nan 8.230 nan 0.000 0.470 131 Y N 2.095 122.413 120.300 0.030 0.000 2.069 131 Y HA -0.201 4.348 4.550 -0.002 0.000 0.278 131 Y C 2.438 178.340 175.900 0.004 0.000 1.175 131 Y CA 2.057 60.167 58.100 0.016 0.000 1.134 131 Y CB -0.812 37.664 38.460 0.026 0.000 0.965 131 Y HN 0.252 nan 8.280 nan 0.000 0.498 132 G N -0.490 108.116 108.800 -0.323 0.000 2.422 132 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.218 132 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.218 132 G C 1.529 176.262 174.900 -0.279 0.000 1.146 132 G CA 1.730 46.634 45.100 -0.327 0.000 0.769 132 G HN 0.554 nan 8.290 nan 0.000 0.547 133 V N -2.727 117.077 119.914 -0.184 0.000 2.788 133 V HA 0.569 4.689 4.120 -0.001 0.000 0.251 133 V C 2.160 178.148 176.094 -0.177 0.000 1.068 133 V CA 1.759 63.969 62.300 -0.149 0.000 1.090 133 V CB 0.160 31.918 31.823 -0.108 0.000 0.710 133 V HN 0.427 nan 8.190 nan 0.000 0.467 134 A N 0.095 122.794 122.820 -0.202 0.000 2.010 134 A HA 0.508 4.827 4.320 -0.001 0.000 0.193 134 A C 2.030 179.506 177.584 -0.179 0.000 1.659 134 A CA 0.748 52.687 52.037 -0.163 0.000 1.175 134 A CB -0.526 18.417 19.000 -0.095 0.000 1.301 134 A HN 0.517 nan 8.150 nan 0.000 0.448 135 G N 0.703 109.378 108.800 -0.208 0.000 2.432 135 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.219 135 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.219 135 G C 1.643 176.422 174.900 -0.201 0.000 1.135 135 G CA 2.321 47.358 45.100 -0.104 0.000 0.767 135 G HN 0.685 nan 8.290 nan 0.000 0.550 136 T N -0.522 113.745 114.554 -0.480 0.000 2.788 136 T HA -0.094 4.255 4.350 -0.001 0.000 0.268 136 T C 2.294 176.824 174.700 -0.282 0.000 1.044 136 T CA 1.316 63.192 62.100 -0.374 0.000 1.139 136 T CB -0.483 68.131 68.868 -0.424 0.000 0.867 136 T HN 0.021 nan 8.240 nan 0.000 0.454 137 V N 2.217 121.972 119.914 -0.266 0.000 2.295 137 V HA -0.023 4.096 4.120 -0.001 0.000 0.246 137 V C 3.136 179.097 176.094 -0.222 0.000 1.049 137 V CA 1.886 64.032 62.300 -0.257 0.000 1.024 137 V CB -1.598 30.090 31.823 -0.226 0.000 0.648 137 V HN 0.666 nan 8.190 nan 0.000 0.447 138 G N -0.499 108.203 108.800 -0.162 0.000 2.469 138 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.219 138 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.219 138 G C 1.453 176.324 174.900 -0.048 0.000 1.150 138 G CA 1.147 46.188 45.100 -0.099 0.000 0.763 138 G HN 0.590 nan 8.290 nan 0.000 0.561 139 E N -0.328 119.867 120.200 -0.008 0.000 2.077 139 E HA -0.083 4.266 4.350 -0.001 0.000 0.193 139 E C 2.714 179.329 176.600 0.025 0.000 0.989 139 E CA 0.927 57.399 56.400 0.119 0.000 0.800 139 E CB -0.186 29.572 29.700 0.097 0.000 0.746 139 E HN 0.294 nan 8.360 nan 0.000 0.452 140 V N 1.442 121.236 119.914 -0.200 0.000 2.407 140 V HA -0.227 3.892 4.120 -0.001 0.000 0.248 140 V C 2.181 178.138 176.094 -0.229 0.000 1.055 140 V CA 1.369 63.468 62.300 -0.336 0.000 1.049 140 V CB -0.283 31.152 31.823 -0.648 0.000 0.662 140 V HN 0.291 nan 8.190 nan 0.000 0.455 141 L N -0.675 120.423 121.223 -0.210 0.000 2.275 141 L HA -0.133 4.207 4.340 -0.001 0.000 0.215 141 L C 2.503 179.280 176.870 -0.155 0.000 1.119 141 L CA 1.308 56.026 54.840 -0.203 0.000 0.790 141 L CB -0.989 40.910 42.059 -0.266 0.000 0.919 141 L HN 0.369 nan 8.230 nan 0.000 0.443 142 T N 0.693 115.167 114.554 -0.134 0.000 2.635 142 T HA -0.130 4.219 4.350 -0.001 0.000 0.267 142 T C -0.523 174.070 174.700 -0.179 0.000 1.040 142 T CA 1.757 63.743 62.100 -0.190 0.000 1.156 142 T CB -1.017 67.503 68.868 -0.580 0.000 0.863 142 T HN 0.290 nan 8.240 nan 0.000 0.430 143 P HA 0.134 nan 4.420 nan 0.000 0.229 143 P C 1.063 178.309 177.300 -0.090 0.000 1.160 143 P CA 0.512 63.550 63.100 -0.102 0.000 0.777 143 P CB -0.180 31.492 31.700 -0.046 0.000 0.814 144 I N -1.179 119.328 120.570 -0.105 0.000 2.439 144 I HA -0.120 4.049 4.170 -0.001 0.000 0.251 144 I C 1.929 177.983 176.117 -0.105 0.000 1.139 144 I CA 1.482 62.714 61.300 -0.113 0.000 1.438 144 I CB -0.657 37.256 38.000 -0.145 0.000 1.085 144 I HN -0.135 nan 8.210 nan 0.000 0.427 145 L N -0.631 120.543 121.223 -0.081 0.000 2.640 145 L HA 0.257 4.597 4.340 -0.001 0.000 0.230 145 L C 0.389 177.321 176.870 0.103 0.000 1.123 145 L CA -0.160 54.656 54.840 -0.040 0.000 0.900 145 L CB -0.327 41.638 42.059 -0.157 0.000 1.146 145 L HN 0.193 nan 8.230 nan 0.000 0.484 146 S N -2.641 113.085 115.700 0.042 0.000 2.549 146 S HA 0.356 4.826 4.470 -0.001 0.000 0.280 146 S C -0.215 174.319 174.600 -0.109 0.000 1.109 146 S CA -0.774 57.424 58.200 -0.004 0.000 0.905 146 S CB 2.033 65.201 63.200 -0.055 0.000 1.081 146 S HN 0.110 nan 8.310 nan 0.000 0.477 147 D N -0.123 120.163 120.400 -0.189 0.000 2.271 147 D HA 0.070 4.709 4.640 -0.001 0.000 0.206 147 D C -0.006 175.977 176.300 -0.528 0.000 0.967 147 D CA 0.835 54.618 54.000 -0.361 0.000 0.867 147 D CB -0.217 40.312 40.800 -0.451 0.000 0.960 147 D HN 0.663 nan 8.370 nan 0.000 0.509 148 H N 0.711 119.752 119.070 -0.047 0.000 2.800 148 H HA 0.419 4.974 4.556 -0.001 0.000 0.322 148 H C -0.627 174.651 175.328 -0.084 0.000 0.979 148 H CA -0.610 55.410 56.048 -0.048 0.000 1.277 148 H CB 0.791 30.531 29.762 -0.036 0.000 1.484 148 H HN 0.042 nan 8.280 nan 0.000 0.512 149 E N 2.202 122.417 120.200 0.025 0.000 2.223 149 E HA 0.246 4.596 4.350 -0.001 0.000 0.282 149 E C 0.384 177.005 176.600 0.034 0.000 1.046 149 E CA -0.321 56.044 56.400 -0.058 0.000 0.857 149 E CB 1.019 30.711 29.700 -0.014 0.000 1.055 149 E HN 0.636 nan 8.360 nan 0.000 0.409 150 T N -1.066 113.474 114.554 -0.024 0.000 2.910 150 T HA 0.192 4.541 4.350 -0.001 0.000 0.287 150 T C 1.039 175.798 174.700 0.100 0.000 1.050 150 T CA -0.641 61.486 62.100 0.045 0.000 1.011 150 T CB 0.882 69.726 68.868 -0.040 0.000 1.195 150 T HN 0.719 nan 8.240 nan 0.000 0.540 151 H N -0.592 118.547 119.070 0.115 0.000 2.422 151 H HA -0.088 4.467 4.556 -0.001 0.000 0.298 151 H C 2.039 177.415 175.328 0.080 0.000 1.098 151 H CA 1.908 58.032 56.048 0.127 0.000 1.315 151 H CB -0.137 29.654 29.762 0.048 0.000 1.382 151 H HN 0.618 nan 8.280 nan 0.000 0.523 152 Q N 0.310 119.571 119.800 -0.897 0.000 2.084 152 Q HA -0.137 4.203 4.340 -0.001 0.000 0.202 152 Q C 1.807 177.594 176.000 -0.354 0.000 0.978 152 Q CA 2.128 57.532 55.803 -0.665 0.000 0.844 152 Q CB 0.052 28.472 28.738 -0.530 0.000 0.898 152 Q HN 0.690 nan 8.270 nan 0.000 0.426 153 T N -0.082 114.269 114.554 -0.338 0.000 2.708 153 T HA -0.162 4.187 4.350 -0.001 0.000 0.266 153 T C 1.472 175.967 174.700 -0.342 0.000 1.037 153 T CA 1.442 63.281 62.100 -0.436 0.000 1.146 153 T CB -0.575 68.009 68.868 -0.474 0.000 0.865 153 T HN 0.345 nan 8.240 nan 0.000 0.435 154 Y N 1.529 121.757 120.300 -0.121 0.000 2.165 154 Y HA -0.139 4.410 4.550 -0.002 0.000 0.286 154 Y C 2.461 178.339 175.900 -0.036 0.000 1.155 154 Y CA 1.179 59.248 58.100 -0.050 0.000 1.164 154 Y CB -0.659 37.787 38.460 -0.023 0.000 0.978 154 Y HN 0.283 nan 8.280 nan 0.000 0.513 155 D N -0.550 119.896 120.400 0.075 0.000 2.117 155 D HA -0.151 4.488 4.640 -0.001 0.000 0.197 155 D C 2.086 178.395 176.300 0.017 0.000 0.987 155 D CA 1.204 55.230 54.000 0.044 0.000 0.829 155 D CB -0.061 40.749 40.800 0.016 0.000 0.961 155 D HN 0.080 nan 8.370 nan 0.000 0.460 156 V N 0.563 120.450 119.914 -0.045 0.000 2.323 156 V HA -0.156 3.964 4.120 -0.001 0.000 0.244 156 V C 2.521 178.673 176.094 0.097 0.000 1.041 156 V CA 1.644 63.931 62.300 -0.023 0.000 1.025 156 V CB -0.833 30.904 31.823 -0.144 0.000 0.656 156 V HN 0.333 nan 8.190 nan 0.000 0.451 157 A N -0.019 122.888 122.820 0.144 0.000 1.917 157 A HA -0.302 4.017 4.320 -0.001 0.000 0.219 157 A C 2.393 180.042 177.584 0.107 0.000 1.182 157 A CA 2.350 54.513 52.037 0.210 0.000 0.633 157 A CB -0.601 18.504 19.000 0.174 0.000 0.819 157 A HN 0.498 nan 8.150 nan 0.000 0.448 158 R N -0.711 119.854 120.500 0.109 0.000 2.070 158 R HA -0.143 4.196 4.340 -0.001 0.000 0.233 158 R C 2.485 178.840 176.300 0.093 0.000 1.137 158 R CA 1.740 57.912 56.100 0.119 0.000 0.945 158 R CB -0.292 30.104 30.300 0.160 0.000 0.845 158 R HN 0.526 nan 8.270 nan 0.000 0.430 159 R N 0.343 120.887 120.500 0.073 0.000 2.096 159 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 159 R C 2.292 178.627 176.300 0.058 0.000 1.127 159 R CA 1.412 57.541 56.100 0.048 0.000 0.968 159 R CB -0.400 29.915 30.300 0.025 0.000 0.861 159 R HN 0.267 nan 8.270 nan 0.000 0.440 160 L N 0.228 121.497 121.223 0.076 0.000 2.012 160 L HA -0.007 4.332 4.340 -0.001 0.000 0.210 160 L C 2.115 179.016 176.870 0.052 0.000 1.073 160 L CA 2.466 57.358 54.840 0.085 0.000 0.748 160 L CB -1.148 40.968 42.059 0.095 0.000 0.891 160 L HN 0.279 nan 8.230 nan 0.000 0.431 161 G N -1.373 107.436 108.800 0.016 0.000 2.408 161 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.217 161 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.217 161 G C 1.439 176.339 174.900 0.000 0.000 1.150 161 G CA 0.681 45.763 45.100 -0.030 0.000 0.776 161 G HN 0.547 nan 8.290 nan 0.000 0.542 162 E N 0.713 120.931 120.200 0.029 0.000 2.106 162 E HA -0.120 4.229 4.350 -0.001 0.000 0.192 162 E C 2.879 179.509 176.600 0.049 0.000 0.984 162 E CA 1.328 57.752 56.400 0.041 0.000 0.806 162 E CB -0.048 29.686 29.700 0.055 0.000 0.750 162 E HN 0.602 nan 8.360 nan 0.000 0.458 163 S N 0.631 116.366 115.700 0.058 0.000 2.436 163 S HA -0.021 4.448 4.470 -0.001 0.000 0.228 163 S C 2.072 176.754 174.600 0.137 0.000 1.014 163 S CA 0.228 58.477 58.200 0.083 0.000 0.950 163 S CB -0.342 62.916 63.200 0.097 0.000 0.784 163 S HN 0.118 nan 8.310 nan 0.000 0.504 164 L N 1.022 122.331 121.223 0.144 0.000 2.042 164 L HA -0.139 4.200 4.340 -0.001 0.000 0.210 164 L C 3.104 180.112 176.870 0.231 0.000 1.076 164 L CA 1.713 56.677 54.840 0.206 0.000 0.749 164 L CB -0.713 41.366 42.059 0.034 0.000 0.893 164 L HN 0.350 nan 8.230 nan 0.000 0.432 165 Q N 0.308 120.178 119.800 0.116 0.000 2.096 165 Q HA -0.243 4.097 4.340 -0.001 0.000 0.204 165 Q C 2.066 178.113 176.000 0.079 0.000 0.982 165 Q CA 1.804 57.655 55.803 0.081 0.000 0.850 165 Q CB -0.435 28.311 28.738 0.012 0.000 0.901 165 Q HN 0.315 nan 8.270 nan 0.000 0.422 166 L N -0.119 121.157 121.223 0.088 0.000 2.046 166 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 166 L C 2.059 178.965 176.870 0.060 0.000 1.077 166 L CA 1.619 56.502 54.840 0.072 0.000 0.747 166 L CB -0.599 41.520 42.059 0.100 0.000 0.896 166 L HN 0.390 nan 8.230 nan 0.000 0.432 167 I N -0.507 120.132 120.570 0.116 0.000 2.264 167 I HA -0.324 3.845 4.170 -0.001 0.000 0.248 167 I C 2.432 178.611 176.117 0.103 0.000 1.111 167 I CA 1.434 62.796 61.300 0.104 0.000 1.382 167 I CB -0.574 37.531 38.000 0.176 0.000 1.060 167 I HN 0.461 nan 8.210 nan 0.000 0.418 168 N N 1.733 120.547 118.700 0.190 0.000 2.039 168 N HA -0.187 4.552 4.740 -0.001 0.000 0.193 168 N C 2.060 177.612 175.510 0.070 0.000 1.044 168 N CA 1.660 54.806 53.050 0.159 0.000 0.847 168 N CB -0.122 38.508 38.487 0.237 0.000 1.030 168 N HN 0.249 nan 8.380 nan 0.000 0.422 169 I N 1.319 121.894 120.570 0.008 0.000 2.181 169 I HA -0.316 3.853 4.170 -0.001 0.000 0.247 169 I C 2.188 178.319 176.117 0.022 0.000 1.081 169 I CA 1.156 62.429 61.300 -0.046 0.000 1.340 169 I CB -0.174 37.747 38.000 -0.132 0.000 1.036 169 I HN 0.200 nan 8.210 nan 0.000 0.417 170 L N -0.315 120.953 121.223 0.075 0.000 2.291 170 L HA -0.113 4.226 4.340 -0.001 0.000 0.214 170 L C 2.620 179.778 176.870 0.480 0.000 1.120 170 L CA 0.624 55.609 54.840 0.242 0.000 0.799 170 L CB -0.466 41.579 42.059 -0.025 0.000 0.925 170 L HN 0.224 nan 8.230 nan 0.000 0.446 171 R N 0.095 120.753 120.500 0.265 0.000 2.127 171 R HA -0.071 4.268 4.340 -0.001 0.000 0.217 171 R C 0.260 176.672 176.300 0.187 0.000 1.074 171 R CA 1.048 57.277 56.100 0.215 0.000 0.991 171 R CB 0.204 30.555 30.300 0.085 0.000 0.895 171 R HN 0.263 nan 8.270 nan 0.000 0.450 172 D N 0.475 120.971 120.400 0.160 0.000 2.463 172 D HA 0.067 4.706 4.640 -0.001 0.000 0.224 172 D C 1.409 177.798 176.300 0.149 0.000 1.174 172 D CA -0.036 54.044 54.000 0.133 0.000 0.829 172 D CB 0.930 41.791 40.800 0.103 0.000 0.993 172 D HN -0.063 nan 8.370 nan 0.000 0.497 173 V N 0.655 120.684 119.914 0.192 0.000 2.287 173 V HA -0.191 3.928 4.120 -0.001 0.000 0.248 173 V C 2.536 178.740 176.094 0.183 0.000 1.053 173 V CA 2.339 64.751 62.300 0.186 0.000 1.027 173 V CB -0.681 31.358 31.823 0.361 0.000 0.646 173 V HN 0.343 nan 8.190 nan 0.000 0.447 174 G N 0.595 109.502 108.800 0.178 0.000 2.414 174 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.215 174 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.215 174 G C 1.429 176.458 174.900 0.215 0.000 1.188 174 G CA 0.921 46.145 45.100 0.208 0.000 0.783 174 G HN 0.708 nan 8.290 nan 0.000 0.537 175 E N 0.403 120.699 120.200 0.160 0.000 2.204 175 E HA -0.104 4.245 4.350 -0.001 0.000 0.194 175 E C 1.469 178.117 176.600 0.080 0.000 0.989 175 E CA 1.177 57.649 56.400 0.120 0.000 0.824 175 E CB -0.275 29.486 29.700 0.102 0.000 0.756 175 E HN 0.241 nan 8.360 nan 0.000 0.477 176 D N 0.840 121.302 120.400 0.102 0.000 2.117 176 D HA -0.145 4.494 4.640 -0.001 0.000 0.197 176 D C 1.651 177.957 176.300 0.010 0.000 0.987 176 D CA 0.848 54.895 54.000 0.079 0.000 0.829 176 D CB -0.491 40.404 40.800 0.157 0.000 0.961 176 D HN 0.239 nan 8.370 nan 0.000 0.460 177 F N 1.926 121.809 119.950 -0.112 0.000 2.095 177 F HA -0.204 4.324 4.527 0.002 0.000 0.298 177 F C 2.141 177.790 175.800 -0.251 0.000 1.104 177 F CA 1.557 59.433 58.000 -0.206 0.000 1.232 177 F CB 0.045 38.867 39.000 -0.296 0.000 0.987 177 F HN -0.097 nan 8.300 nan 0.000 0.475 178 E N -0.230 119.769 120.200 -0.336 0.000 2.209 178 E HA -0.221 4.129 4.350 -0.001 0.000 0.196 178 E C 0.930 177.371 176.600 -0.265 0.000 0.993 178 E CA 1.079 57.277 56.400 -0.338 0.000 0.819 178 E CB -0.249 29.402 29.700 -0.083 0.000 0.745 178 E HN 0.416 nan 8.360 nan 0.000 0.477 179 N N 0.789 119.377 118.700 -0.186 0.000 2.276 179 N HA 0.014 4.753 4.740 -0.001 0.000 0.212 179 N C -0.788 174.625 175.510 -0.162 0.000 1.127 179 N CA 0.230 53.201 53.050 -0.132 0.000 0.834 179 N CB 0.527 38.979 38.487 -0.058 0.000 1.014 179 N HN 0.154 nan 8.380 nan 0.000 0.491 180 E N -0.025 120.006 120.200 -0.282 0.000 2.513 180 E HA -0.209 4.140 4.350 -0.001 0.000 0.257 180 E C -0.591 175.921 176.600 -0.147 0.000 1.098 180 E CA 0.586 56.826 56.400 -0.267 0.000 0.752 180 E CB -0.511 29.076 29.700 -0.189 0.000 1.324 180 E HN 0.197 nan 8.360 nan 0.000 0.403 181 R N 0.013 120.417 120.500 -0.160 0.000 2.670 181 R HA 0.676 5.015 4.340 -0.001 0.000 0.289 181 R C -0.222 175.925 176.300 -0.256 0.000 0.965 181 R CA -0.750 55.212 56.100 -0.230 0.000 0.899 181 R CB 1.265 31.306 30.300 -0.432 0.000 1.173 181 R HN 0.073 nan 8.270 nan 0.000 0.456 182 I N 2.486 122.877 120.570 -0.297 0.000 2.512 182 I HA 0.247 4.416 4.170 -0.001 0.000 0.287 182 I C -0.228 175.700 176.117 -0.315 0.000 1.069 182 I CA -0.445 60.729 61.300 -0.209 0.000 1.056 182 I CB 1.895 39.921 38.000 0.042 0.000 1.229 182 I HN 0.554 nan 8.210 nan 0.000 0.429 183 Y N 3.980 124.270 120.300 -0.016 0.000 2.481 183 Y HA 0.278 4.826 4.550 -0.003 0.000 0.258 183 Y C 0.682 176.692 175.900 0.183 0.000 1.103 183 Y CA -0.367 57.801 58.100 0.113 0.000 1.287 183 Y CB 0.038 38.503 38.460 0.009 0.000 1.108 183 Y HN 0.279 nan 8.280 nan 0.000 0.529 184 F N 1.475 121.544 119.950 0.199 0.000 2.602 184 F HA 0.072 4.596 4.527 -0.005 0.000 0.367 184 F C 1.177 177.126 175.800 0.248 0.000 1.126 184 F CA -0.992 57.081 58.000 0.122 0.000 1.321 184 F CB 0.062 39.160 39.000 0.164 0.000 1.094 184 F HN -0.151 nan 8.300 nan 0.000 0.594 185 S N 2.555 118.543 115.700 0.480 0.000 2.584 185 S HA 0.245 4.714 4.470 -0.001 0.000 0.273 185 S C 1.002 175.754 174.600 0.252 0.000 1.311 185 S CA -0.871 57.540 58.200 0.351 0.000 1.034 185 S CB 1.192 64.544 63.200 0.254 0.000 0.939 185 S HN 0.655 nan 8.310 nan 0.000 0.513 186 K N 0.744 121.255 120.400 0.185 0.000 2.044 186 K HA -0.198 4.121 4.320 -0.001 0.000 0.210 186 K C 2.317 178.978 176.600 0.101 0.000 1.049 186 K CA 1.644 58.003 56.287 0.120 0.000 0.927 186 K CB -0.299 32.246 32.500 0.075 0.000 0.713 186 K HN 0.660 nan 8.250 nan 0.000 0.443 187 Q N 1.170 121.027 119.800 0.094 0.000 2.112 187 Q HA -0.208 4.131 4.340 -0.001 0.000 0.206 187 Q C 2.023 178.058 176.000 0.059 0.000 0.987 187 Q CA 1.708 57.549 55.803 0.062 0.000 0.858 187 Q CB -0.036 28.735 28.738 0.056 0.000 0.905 187 Q HN 0.073 nan 8.270 nan 0.000 0.420 188 R N -0.316 120.239 120.500 0.091 0.000 2.200 188 R HA 0.117 4.456 4.340 -0.001 0.000 0.208 188 R C 2.322 178.685 176.300 0.105 0.000 1.033 188 R CA 0.472 56.609 56.100 0.062 0.000 1.000 188 R CB -0.161 30.145 30.300 0.010 0.000 0.906 188 R HN 0.274 nan 8.270 nan 0.000 0.462 189 L N -0.073 121.223 121.223 0.123 0.000 2.044 189 L HA -0.068 4.271 4.340 -0.001 0.000 0.205 189 L C 2.388 179.305 176.870 0.079 0.000 1.075 189 L CA 1.379 56.290 54.840 0.118 0.000 0.747 189 L CB -0.446 41.706 42.059 0.155 0.000 0.903 189 L HN 0.147 nan 8.230 nan 0.000 0.435 190 K N 0.128 120.561 120.400 0.054 0.000 1.991 190 K HA -0.293 4.026 4.320 -0.001 0.000 0.212 190 K C 2.233 178.818 176.600 -0.025 0.000 1.049 190 K CA 1.897 58.191 56.287 0.011 0.000 0.932 190 K CB -0.190 32.314 32.500 0.007 0.000 0.717 190 K HN 0.219 nan 8.250 nan 0.000 0.441 191 Q N -0.385 119.400 119.800 -0.025 0.000 2.062 191 Q HA -0.226 4.113 4.340 -0.001 0.000 0.209 191 Q C 1.430 177.306 176.000 -0.207 0.000 0.996 191 Q CA 2.032 57.764 55.803 -0.119 0.000 0.859 191 Q CB -0.161 28.494 28.738 -0.139 0.000 0.920 191 Q HN 0.523 nan 8.270 nan 0.000 0.415 192 Y N 0.503 120.706 120.300 -0.161 0.000 2.471 192 Y HA 0.098 4.647 4.550 -0.002 0.000 0.286 192 Y C -0.170 175.564 175.900 -0.277 0.000 1.188 192 Y CA 0.240 58.234 58.100 -0.177 0.000 1.286 192 Y CB 0.396 38.771 38.460 -0.141 0.000 1.072 192 Y HN 0.198 nan 8.280 nan 0.000 0.517 193 E N 0.118 120.235 120.200 -0.138 0.000 2.230 193 E HA -0.176 4.173 4.350 -0.001 0.000 0.206 193 E C -1.256 175.292 176.600 -0.086 0.000 1.309 193 E CA 0.027 56.309 56.400 -0.197 0.000 0.697 193 E CB -1.323 28.124 29.700 -0.422 0.000 1.146 193 E HN 0.051 nan 8.360 nan 0.000 0.363 194 V N 1.252 121.187 119.914 0.035 0.000 2.735 194 V HA 0.422 4.541 4.120 -0.001 0.000 0.310 194 V C -0.184 175.979 176.094 0.114 0.000 1.061 194 V CA -0.641 61.731 62.300 0.119 0.000 0.913 194 V CB 2.108 34.031 31.823 0.167 0.000 1.005 194 V HN 0.305 nan 8.190 nan 0.000 0.428 195 D N 3.862 124.330 120.400 0.113 0.000 2.620 195 D HA 0.307 4.946 4.640 -0.001 0.000 0.252 195 D C 0.568 176.898 176.300 0.050 0.000 1.207 195 D CA -0.475 53.574 54.000 0.082 0.000 0.884 195 D CB 1.828 42.661 40.800 0.055 0.000 1.262 195 D HN 0.214 nan 8.370 nan 0.000 0.552 196 I N 2.967 123.557 120.570 0.033 0.000 2.252 196 I HA -0.169 4.001 4.170 -0.001 0.000 0.245 196 I C 2.472 178.309 176.117 -0.466 0.000 1.102 196 I CA 0.978 62.221 61.300 -0.095 0.000 1.385 196 I CB -1.475 36.524 38.000 -0.002 0.000 1.064 196 I HN 0.533 nan 8.210 nan 0.000 0.414 197 A N 0.591 123.108 122.820 -0.505 0.000 1.884 197 A HA -0.279 4.041 4.320 -0.001 0.000 0.219 197 A C 2.361 179.841 177.584 -0.174 0.000 1.197 197 A CA 2.158 53.902 52.037 -0.488 0.000 0.637 197 A CB -0.761 18.251 19.000 0.020 0.000 0.827 197 A HN 0.435 nan 8.150 nan 0.000 0.450 198 E N 0.047 120.207 120.200 -0.067 0.000 2.085 198 E HA -0.136 4.214 4.350 -0.001 0.000 0.194 198 E C 2.121 178.707 176.600 -0.023 0.000 0.994 198 E CA 1.690 58.086 56.400 -0.006 0.000 0.801 198 E CB -0.314 29.399 29.700 0.021 0.000 0.743 198 E HN 0.348 nan 8.360 nan 0.000 0.453 199 V N 0.689 120.563 119.914 -0.065 0.000 2.307 199 V HA -0.248 3.871 4.120 -0.001 0.000 0.245 199 V C 2.323 178.352 176.094 -0.108 0.000 1.045 199 V CA 1.926 64.161 62.300 -0.109 0.000 1.024 199 V CB -0.925 30.778 31.823 -0.200 0.000 0.651 199 V HN 0.300 nan 8.190 nan 0.000 0.449 200 Y N 1.224 121.355 120.300 -0.282 0.000 2.114 200 Y HA -0.374 4.177 4.550 0.001 0.000 0.282 200 Y C 2.750 178.666 175.900 0.026 0.000 1.165 200 Y CA 2.589 60.557 58.100 -0.220 0.000 1.148 200 Y CB -0.296 37.928 38.460 -0.392 0.000 0.972 200 Y HN 0.302 nan 8.280 nan 0.000 0.504 201 Q N 0.172 120.031 119.800 0.098 0.000 2.079 201 Q HA -0.138 4.201 4.340 -0.001 0.000 0.200 201 Q C 1.399 177.399 176.000 -0.000 0.000 0.974 201 Q CA 2.130 57.969 55.803 0.060 0.000 0.840 201 Q CB -0.189 28.614 28.738 0.108 0.000 0.898 201 Q HN 0.424 nan 8.270 nan 0.000 0.430 202 N N -0.612 118.085 118.700 -0.006 0.000 2.254 202 N HA 0.247 4.986 4.740 -0.001 0.000 0.190 202 N C -0.213 175.280 175.510 -0.028 0.000 1.107 202 N CA 0.899 53.940 53.050 -0.014 0.000 0.869 202 N CB 1.293 39.779 38.487 -0.003 0.000 0.983 202 N HN 0.327 nan 8.380 nan 0.000 0.487 203 G N 0.061 108.835 108.800 -0.044 0.000 2.661 203 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.685 203 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.685 203 G C -0.563 174.280 174.900 -0.094 0.000 1.298 203 G CA -0.703 44.363 45.100 -0.056 0.000 0.855 203 G HN -0.007 nan 8.290 nan 0.000 0.560 204 V N 1.967 121.823 119.914 -0.097 0.000 3.096 204 V HA 0.458 4.578 4.120 -0.001 0.000 0.306 204 V C 1.118 177.191 176.094 -0.035 0.000 1.088 204 V CA 0.749 62.982 62.300 -0.112 0.000 1.129 204 V CB 1.152 32.953 31.823 -0.037 0.000 1.014 204 V HN 1.181 nan 8.190 nan 0.000 0.486 205 N N 1.368 120.074 118.700 0.010 0.000 3.387 205 N HA 0.321 5.060 4.740 -0.001 0.000 0.322 205 N C 0.132 175.639 175.510 -0.007 0.000 1.588 205 N CA -0.873 52.179 53.050 0.003 0.000 0.778 205 N CB 1.210 39.705 38.487 0.013 0.000 1.883 205 N HN 0.319 nan 8.380 nan 0.000 0.628 206 N N -0.687 117.964 118.700 -0.081 0.000 2.300 206 N HA -0.005 4.734 4.740 -0.001 0.000 0.179 206 N C 1.291 176.782 175.510 -0.032 0.000 1.016 206 N CA 0.825 53.815 53.050 -0.100 0.000 0.876 206 N CB -0.318 38.075 38.487 -0.157 0.000 0.979 206 N HN 0.416 nan 8.380 nan 0.000 0.432 207 H N -0.850 118.266 119.070 0.076 0.000 2.319 207 H HA -0.139 4.419 4.556 0.002 0.000 0.299 207 H C 1.623 177.002 175.328 0.085 0.000 1.092 207 H CA 1.245 57.360 56.048 0.112 0.000 1.302 207 H CB -0.709 29.120 29.762 0.113 0.000 1.373 207 H HN 0.333 nan 8.280 nan 0.000 0.497 208 Y N 1.159 121.516 120.300 0.095 0.000 2.114 208 Y HA -0.181 4.361 4.550 -0.013 0.000 0.284 208 Y C 2.609 178.471 175.900 -0.063 0.000 1.143 208 Y CA 1.310 59.420 58.100 0.018 0.000 1.135 208 Y CB -0.615 37.852 38.460 0.011 0.000 0.980 208 Y HN 0.011 nan 8.280 nan 0.000 0.499 209 I N 0.177 120.666 120.570 -0.135 0.000 2.127 209 I HA -0.372 3.797 4.170 -0.001 0.000 0.241 209 I C 2.013 178.020 176.117 -0.184 0.000 1.075 209 I CA 1.767 62.828 61.300 -0.398 0.000 1.334 209 I CB -0.554 37.169 38.000 -0.462 0.000 1.040 209 I HN 0.240 nan 8.210 nan 0.000 0.405 210 D N 0.728 121.088 120.400 -0.067 0.000 2.116 210 D HA -0.212 4.427 4.640 -0.001 0.000 0.193 210 D C 1.981 178.122 176.300 -0.264 0.000 0.998 210 D CA 1.292 55.300 54.000 0.012 0.000 0.836 210 D CB -0.443 40.507 40.800 0.251 0.000 0.951 210 D HN 0.218 nan 8.370 nan 0.000 0.449 211 L N -0.609 120.297 121.223 -0.529 0.000 1.994 211 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 211 L C 2.190 178.746 176.870 -0.523 0.000 1.071 211 L CA 1.661 55.944 54.840 -0.929 0.000 0.745 211 L CB -0.747 40.842 42.059 -0.783 0.000 0.892 211 L HN 0.142 nan 8.230 nan 0.000 0.431 212 W N 0.880 121.793 121.300 -0.645 0.000 2.290 212 W HA -0.284 4.399 4.660 0.038 0.000 0.323 212 W C 2.485 178.974 176.519 -0.050 0.000 1.260 212 W CA 2.417 59.574 57.345 -0.313 0.000 1.266 212 W CB -0.060 29.187 29.460 -0.355 0.000 1.149 212 W HN 0.197 nan 8.180 nan 0.000 0.482 213 E N -1.101 119.257 120.200 0.264 0.000 2.204 213 E HA -0.250 4.099 4.350 -0.001 0.000 0.194 213 E C 1.692 178.290 176.600 -0.003 0.000 0.989 213 E CA 1.414 57.943 56.400 0.215 0.000 0.824 213 E CB -1.039 28.816 29.700 0.259 0.000 0.756 213 E HN 0.580 nan 8.360 nan 0.000 0.477 214 Y N 0.654 120.822 120.300 -0.221 0.000 2.097 214 Y HA -0.344 4.203 4.550 -0.004 0.000 0.282 214 Y C 2.005 177.734 175.900 -0.284 0.000 1.152 214 Y CA 1.897 59.814 58.100 -0.305 0.000 1.136 214 Y CB -0.486 37.623 38.460 -0.584 0.000 0.975 214 Y HN -0.023 nan 8.280 nan 0.000 0.498 215 Y N -0.182 119.995 120.300 -0.204 0.000 2.200 215 Y HA -0.151 4.396 4.550 -0.005 0.000 0.290 215 Y C 2.675 178.397 175.900 -0.296 0.000 1.137 215 Y CA 1.129 59.105 58.100 -0.206 0.000 1.163 215 Y CB -1.185 37.237 38.460 -0.063 0.000 0.988 215 Y HN 0.264 nan 8.280 nan 0.000 0.518 216 A N 0.251 122.901 122.820 -0.285 0.000 1.908 216 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 216 A C 2.474 179.975 177.584 -0.139 0.000 1.181 216 A CA 1.988 53.832 52.037 -0.321 0.000 0.627 216 A CB -1.265 17.469 19.000 -0.443 0.000 0.818 216 A HN 0.413 nan 8.150 nan 0.000 0.445 217 A N -0.020 122.721 122.820 -0.131 0.000 1.902 217 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 217 A C 2.121 179.631 177.584 -0.123 0.000 1.181 217 A CA 1.511 53.486 52.037 -0.103 0.000 0.623 217 A CB -0.640 18.293 19.000 -0.111 0.000 0.818 217 A HN 0.512 nan 8.150 nan 0.000 0.443 218 I N -0.198 120.252 120.570 -0.201 0.000 2.118 218 I HA -0.354 3.815 4.170 -0.001 0.000 0.241 218 I C 3.021 179.088 176.117 -0.083 0.000 1.070 218 I CA 1.325 62.525 61.300 -0.167 0.000 1.327 218 I CB -0.459 37.429 38.000 -0.186 0.000 1.034 218 I HN 0.381 nan 8.210 nan 0.000 0.405 219 A N 0.369 123.161 122.820 -0.046 0.000 1.883 219 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 219 A C 2.194 179.813 177.584 0.059 0.000 1.186 219 A CA 1.953 53.994 52.037 0.006 0.000 0.624 219 A CB -0.697 18.303 19.000 0.001 0.000 0.822 219 A HN 0.463 nan 8.150 nan 0.000 0.444 220 E N -0.573 119.649 120.200 0.037 0.000 2.085 220 E HA -0.224 4.125 4.350 -0.001 0.000 0.194 220 E C 2.125 178.824 176.600 0.165 0.000 0.994 220 E CA 1.541 58.006 56.400 0.109 0.000 0.801 220 E CB -0.124 29.612 29.700 0.061 0.000 0.743 220 E HN 0.658 nan 8.360 nan 0.000 0.453 221 K N 0.697 121.137 120.400 0.066 0.000 2.026 221 K HA -0.194 4.125 4.320 -0.001 0.000 0.208 221 K C 1.532 178.159 176.600 0.045 0.000 1.048 221 K CA 1.680 57.992 56.287 0.042 0.000 0.929 221 K CB 0.090 32.582 32.500 -0.014 0.000 0.713 221 K HN 0.004 nan 8.250 nan 0.000 0.439 222 D N 0.196 120.618 120.400 0.037 0.000 2.144 222 D HA -0.184 4.455 4.640 -0.001 0.000 0.199 222 D C 1.626 177.983 176.300 0.096 0.000 0.984 222 D CA 0.937 54.958 54.000 0.035 0.000 0.834 222 D CB -0.291 40.515 40.800 0.011 0.000 0.955 222 D HN 0.247 nan 8.370 nan 0.000 0.465 223 F N 1.972 121.931 119.950 0.014 0.000 2.095 223 F HA -0.156 4.373 4.527 0.004 0.000 0.298 223 F C 2.244 178.067 175.800 0.039 0.000 1.104 223 F CA 1.488 59.512 58.000 0.040 0.000 1.232 223 F CB -0.039 38.993 39.000 0.053 0.000 0.987 223 F HN -0.210 nan 8.300 nan 0.000 0.475 224 R N 0.160 120.616 120.500 -0.073 0.000 2.115 224 R HA -0.124 4.215 4.340 -0.001 0.000 0.230 224 R C 1.728 177.931 176.300 -0.162 0.000 1.111 224 R CA 1.359 57.341 56.100 -0.197 0.000 0.976 224 R CB -0.524 29.776 30.300 -0.001 0.000 0.870 224 R HN 0.342 nan 8.270 nan 0.000 0.445 225 D N 0.079 120.427 120.400 -0.086 0.000 2.219 225 D HA -0.085 4.554 4.640 -0.001 0.000 0.205 225 D C 1.891 178.144 176.300 -0.080 0.000 0.970 225 D CA 0.800 54.760 54.000 -0.068 0.000 0.851 225 D CB 0.059 40.836 40.800 -0.038 0.000 0.943 225 D HN 0.004 nan 8.370 nan 0.000 0.488 226 V N 1.126 120.984 119.914 -0.094 0.000 2.323 226 V HA -0.203 3.916 4.120 -0.001 0.000 0.244 226 V C 2.478 178.519 176.094 -0.089 0.000 1.041 226 V CA 1.050 63.316 62.300 -0.057 0.000 1.025 226 V CB -0.286 31.539 31.823 0.003 0.000 0.656 226 V HN 0.170 nan 8.190 nan 0.000 0.451 227 M N -0.015 119.443 119.600 -0.237 0.000 2.106 227 M HA -0.189 4.290 4.480 -0.001 0.000 0.259 227 M C 1.812 178.047 176.300 -0.108 0.000 1.068 227 M CA 1.663 56.835 55.300 -0.214 0.000 1.100 227 M CB -1.365 30.988 32.600 -0.412 0.000 1.351 227 M HN 0.353 nan 8.290 nan 0.000 0.404 228 D N 0.106 120.440 120.400 -0.110 0.000 2.378 228 D HA -0.084 4.556 4.640 -0.001 0.000 0.222 228 D C 1.105 177.370 176.300 -0.059 0.000 0.980 228 D CA 0.730 54.687 54.000 -0.072 0.000 0.907 228 D CB -0.074 40.687 40.800 -0.065 0.000 0.899 228 D HN 0.551 nan 8.370 nan 0.000 0.527 229 Q N -0.237 119.528 119.800 -0.059 0.000 2.157 229 Q HA 0.157 4.496 4.340 -0.001 0.000 0.229 229 Q C 1.195 177.158 176.000 -0.061 0.000 0.827 229 Q CA -0.313 55.446 55.803 -0.073 0.000 1.055 229 Q CB 0.797 29.476 28.738 -0.098 0.000 1.157 229 Q HN 0.039 nan 8.270 nan 0.000 0.482 230 I N 0.945 121.525 120.570 0.017 0.000 2.423 230 I HA -0.255 3.914 4.170 -0.001 0.000 0.254 230 I C 1.625 177.810 176.117 0.112 0.000 1.151 230 I CA 1.524 62.908 61.300 0.140 0.000 1.421 230 I CB 0.217 38.310 38.000 0.155 0.000 1.079 230 I HN -0.049 nan 8.210 nan 0.000 0.431 231 K N 0.121 120.528 120.400 0.011 0.000 2.360 231 K HA -0.054 4.265 4.320 -0.001 0.000 0.201 231 K C 2.052 178.599 176.600 -0.089 0.000 1.046 231 K CA 1.336 57.617 56.287 -0.010 0.000 0.945 231 K CB -0.925 31.559 32.500 -0.028 0.000 0.750 231 K HN 0.488 nan 8.250 nan 0.000 0.464 232 V N -1.914 117.853 119.914 -0.244 0.000 2.913 232 V HA -0.020 4.099 4.120 -0.001 0.000 0.260 232 V C 0.721 176.550 176.094 -0.442 0.000 1.098 232 V CA 0.697 62.755 62.300 -0.403 0.000 1.121 232 V CB -0.852 30.607 31.823 -0.607 0.000 0.714 232 V HN -0.106 nan 8.190 nan 0.000 0.487 233 F N 1.670 121.586 119.950 -0.056 0.000 2.378 233 F HA 0.627 5.154 4.527 -0.002 0.000 0.325 233 F C 1.158 176.928 175.800 -0.051 0.000 1.097 233 F CA -0.392 57.569 58.000 -0.064 0.000 1.079 233 F CB 1.033 40.002 39.000 -0.051 0.000 1.240 233 F HN 0.101 nan 8.300 nan 0.000 0.519 234 S N 1.387 117.176 115.700 0.148 0.000 2.573 234 S HA 0.015 4.484 4.470 -0.001 0.000 0.277 234 S C 1.118 175.753 174.600 0.059 0.000 1.346 234 S CA -0.576 57.652 58.200 0.046 0.000 1.034 234 S CB 0.375 63.569 63.200 -0.010 0.000 0.879 234 S HN 0.593 nan 8.310 nan 0.000 0.528 235 I N 2.143 122.734 120.570 0.036 0.000 2.286 235 I HA -0.092 4.077 4.170 -0.001 0.000 0.248 235 I C 2.085 178.214 176.117 0.022 0.000 1.115 235 I CA 1.693 63.024 61.300 0.051 0.000 1.392 235 I CB -0.783 37.244 38.000 0.044 0.000 1.065 235 I HN 0.856 nan 8.210 nan 0.000 0.418 236 E N 0.520 120.715 120.200 -0.009 0.000 2.150 236 E HA -0.087 4.262 4.350 -0.001 0.000 0.193 236 E C 2.133 178.695 176.600 -0.062 0.000 0.985 236 E CA 1.291 57.668 56.400 -0.039 0.000 0.814 236 E CB -0.678 28.994 29.700 -0.046 0.000 0.752 236 E HN 0.532 nan 8.360 nan 0.000 0.466 237 A N 0.607 123.401 122.820 -0.044 0.000 2.021 237 A HA -0.091 4.228 4.320 -0.001 0.000 0.216 237 A C 1.986 179.517 177.584 -0.089 0.000 1.163 237 A CA 0.615 52.611 52.037 -0.069 0.000 0.676 237 A CB -0.221 18.736 19.000 -0.071 0.000 0.818 237 A HN 0.145 nan 8.150 nan 0.000 0.453 238 Q N 0.008 119.796 119.800 -0.019 0.000 1.998 238 Q HA -0.175 4.164 4.340 -0.001 0.000 0.209 238 Q C -0.580 175.334 176.000 -0.143 0.000 1.002 238 Q CA 2.231 58.050 55.803 0.026 0.000 0.858 238 Q CB -1.127 27.716 28.738 0.176 0.000 0.932 238 Q HN 0.526 nan 8.270 nan 0.000 0.416 239 P HA -0.143 nan 4.420 nan 0.000 0.222 239 P C 0.916 178.078 177.300 -0.230 0.000 1.147 239 P CA 1.205 63.950 63.100 -0.591 0.000 0.790 239 P CB 0.008 31.174 31.700 -0.890 0.000 0.780 240 I N -0.628 119.817 120.570 -0.208 0.000 2.333 240 I HA -0.134 4.036 4.170 -0.001 0.000 0.246 240 I C 2.581 178.530 176.117 -0.279 0.000 1.106 240 I CA 1.083 62.237 61.300 -0.243 0.000 1.411 240 I CB -0.706 37.165 38.000 -0.216 0.000 1.082 240 I HN -0.209 nan 8.210 nan 0.000 0.420 241 I N 0.160 120.607 120.570 -0.206 0.000 2.226 241 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 241 I C 2.520 178.591 176.117 -0.075 0.000 1.100 241 I CA 1.449 62.638 61.300 -0.185 0.000 1.374 241 I CB -0.316 37.492 38.000 -0.320 0.000 1.057 241 I HN 0.284 nan 8.210 nan 0.000 0.413 242 E N 0.887 121.074 120.200 -0.022 0.000 2.110 242 E HA -0.267 4.083 4.350 -0.001 0.000 0.193 242 E C 2.186 178.850 176.600 0.107 0.000 0.988 242 E CA 1.096 57.547 56.400 0.085 0.000 0.804 242 E CB -0.005 29.771 29.700 0.127 0.000 0.745 242 E HN 0.303 nan 8.360 nan 0.000 0.458 243 L N 0.836 122.075 121.223 0.026 0.000 2.017 243 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 243 L C 2.276 179.169 176.870 0.039 0.000 1.073 243 L CA 2.296 57.166 54.840 0.049 0.000 0.745 243 L CB -0.901 41.149 42.059 -0.015 0.000 0.894 243 L HN 0.177 nan 8.230 nan 0.000 0.432 244 A N -0.525 122.255 122.820 -0.066 0.000 1.908 244 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 244 A C 2.433 180.142 177.584 0.208 0.000 1.181 244 A CA 2.061 54.100 52.037 0.002 0.000 0.627 244 A CB -1.206 17.643 19.000 -0.252 0.000 0.818 244 A HN 0.603 nan 8.150 nan 0.000 0.445 245 A N -1.015 121.932 122.820 0.212 0.000 1.898 245 A HA -0.092 4.227 4.320 -0.001 0.000 0.216 245 A C 2.236 179.993 177.584 0.288 0.000 1.181 245 A CA 1.435 53.671 52.037 0.333 0.000 0.620 245 A CB -0.420 18.841 19.000 0.434 0.000 0.819 245 A HN 0.331 nan 8.150 nan 0.000 0.442 246 R N -0.097 120.566 120.500 0.273 0.000 2.073 246 R HA -0.036 4.303 4.340 -0.001 0.000 0.234 246 R C 1.987 178.313 176.300 0.042 0.000 1.134 246 R CA 1.432 57.618 56.100 0.143 0.000 0.952 246 R CB -0.998 29.419 30.300 0.194 0.000 0.850 246 R HN 0.661 nan 8.270 nan 0.000 0.433 247 I N -0.666 119.951 120.570 0.078 0.000 2.163 247 I HA -0.352 3.818 4.170 -0.001 0.000 0.243 247 I C 2.145 178.279 176.117 0.028 0.000 1.085 247 I CA 1.534 62.850 61.300 0.027 0.000 1.347 247 I CB -0.385 37.628 38.000 0.023 0.000 1.044 247 I HN 0.144 nan 8.210 nan 0.000 0.408 248 Y N 0.183 120.460 120.300 -0.039 0.000 2.293 248 Y HA -0.221 4.332 4.550 0.004 0.000 0.291 248 Y C 2.473 178.334 175.900 -0.066 0.000 1.137 248 Y CA 0.991 59.069 58.100 -0.037 0.000 1.202 248 Y CB 0.209 38.717 38.460 0.080 0.000 0.990 248 Y HN 0.069 nan 8.280 nan 0.000 0.537 249 I N 0.245 120.787 120.570 -0.047 0.000 2.315 249 I HA -0.239 3.930 4.170 -0.001 0.000 0.248 249 I C 2.176 178.189 176.117 -0.174 0.000 1.117 249 I CA 1.463 62.630 61.300 -0.222 0.000 1.404 249 I CB -0.880 36.749 38.000 -0.618 0.000 1.071 249 I HN 0.274 nan 8.210 nan 0.000 0.419 250 E N 1.240 121.353 120.200 -0.145 0.000 2.265 250 E HA -0.182 4.167 4.350 -0.001 0.000 0.196 250 E C 2.082 178.609 176.600 -0.122 0.000 0.996 250 E CA 0.883 57.212 56.400 -0.118 0.000 0.832 250 E CB -0.403 29.234 29.700 -0.104 0.000 0.756 250 E HN 0.494 nan 8.360 nan 0.000 0.491 251 I N 0.046 120.524 120.570 -0.154 0.000 2.399 251 I HA -0.308 3.861 4.170 -0.001 0.000 0.254 251 I C 2.002 178.097 176.117 -0.036 0.000 1.146 251 I CA 0.798 62.008 61.300 -0.151 0.000 1.412 251 I CB -0.194 37.640 38.000 -0.277 0.000 1.076 251 I HN 0.211 nan 8.210 nan 0.000 0.432 252 L N -0.108 121.120 121.223 0.009 0.000 2.027 252 L HA -0.222 4.117 4.340 -0.001 0.000 0.206 252 L C 2.166 179.105 176.870 0.115 0.000 1.074 252 L CA 1.304 56.245 54.840 0.169 0.000 0.745 252 L CB -0.708 41.431 42.059 0.133 0.000 0.898 252 L HN 0.200 nan 8.230 nan 0.000 0.433 253 D N -0.095 120.310 120.400 0.007 0.000 2.123 253 D HA -0.177 4.462 4.640 -0.001 0.000 0.196 253 D C 2.197 178.432 176.300 -0.108 0.000 0.992 253 D CA 0.978 54.950 54.000 -0.047 0.000 0.833 253 D CB -0.086 40.682 40.800 -0.054 0.000 0.954 253 D HN 0.273 nan 8.370 nan 0.000 0.455 254 E N 0.315 120.446 120.200 -0.115 0.000 2.118 254 E HA -0.122 4.227 4.350 -0.001 0.000 0.195 254 E C 2.362 178.861 176.600 -0.170 0.000 0.992 254 E CA 0.487 56.797 56.400 -0.151 0.000 0.804 254 E CB -0.213 29.388 29.700 -0.165 0.000 0.741 254 E HN 0.205 nan 8.360 nan 0.000 0.458 255 V N 1.341 121.164 119.914 -0.153 0.000 2.358 255 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 255 V C 2.356 178.102 176.094 -0.581 0.000 1.047 255 V CA 1.721 63.867 62.300 -0.256 0.000 1.035 255 V CB -0.426 31.320 31.823 -0.129 0.000 0.658 255 V HN 0.185 nan 8.190 nan 0.000 0.452 256 R N -0.288 119.819 120.500 -0.655 0.000 2.115 256 R HA -0.140 4.200 4.340 -0.001 0.000 0.230 256 R C 2.239 178.241 176.300 -0.496 0.000 1.111 256 R CA 1.225 56.799 56.100 -0.876 0.000 0.976 256 R CB -0.248 29.759 30.300 -0.489 0.000 0.870 256 R HN 0.600 nan 8.270 nan 0.000 0.445 257 Q N -0.347 119.271 119.800 -0.303 0.000 2.378 257 Q HA 0.073 4.412 4.340 -0.001 0.000 0.205 257 Q C 1.243 177.139 176.000 -0.173 0.000 0.954 257 Q CA 0.856 56.542 55.803 -0.196 0.000 0.901 257 Q CB 0.486 29.133 28.738 -0.151 0.000 0.981 257 Q HN 0.286 nan 8.270 nan 0.000 0.483 258 A N 0.833 123.530 122.820 -0.206 0.000 2.379 258 A HA 0.076 4.395 4.320 -0.001 0.000 0.236 258 A C -0.093 177.404 177.584 -0.145 0.000 1.272 258 A CA -0.355 51.599 52.037 -0.139 0.000 0.886 258 A CB 0.126 19.063 19.000 -0.104 0.000 0.962 258 A HN 0.322 nan 8.150 nan 0.000 0.504 259 N N -0.607 117.956 118.700 -0.228 0.000 2.738 259 N HA -0.251 4.488 4.740 -0.001 0.000 0.249 259 N C -0.700 174.813 175.510 0.005 0.000 1.047 259 N CA 1.263 54.243 53.050 -0.117 0.000 0.707 259 N CB -2.062 36.425 38.487 0.000 0.000 0.937 259 N HN 0.684 nan 8.380 nan 0.000 0.545 260 Y N -3.510 116.675 120.300 -0.191 0.000 4.079 260 Y HA -0.290 4.243 4.550 -0.028 0.000 0.223 260 Y C 1.261 177.083 175.900 -0.131 0.000 1.155 260 Y CA 1.185 59.143 58.100 -0.238 0.000 1.805 260 Y CB -2.499 35.837 38.460 -0.206 0.000 1.571 260 Y HN 0.348 nan 8.280 nan 0.000 0.654 261 T N 0.368 114.915 114.554 -0.012 0.000 2.946 261 T HA 0.199 4.548 4.350 -0.001 0.000 0.312 261 T C 0.759 175.436 174.700 -0.038 0.000 1.066 261 T CA -0.055 62.038 62.100 -0.011 0.000 1.138 261 T CB 0.421 69.299 68.868 0.016 0.000 1.014 261 T HN 0.299 nan 8.240 nan 0.000 0.544 262 L N 5.131 126.251 121.223 -0.172 0.000 2.685 262 L HA 0.311 4.651 4.340 -0.001 0.000 0.233 262 L C 1.378 177.997 176.870 -0.418 0.000 1.173 262 L CA 0.413 55.106 54.840 -0.244 0.000 0.961 262 L CB -0.174 41.724 42.059 -0.269 0.000 1.217 262 L HN 0.737 nan 8.230 nan 0.000 0.478 263 H N -1.210 117.875 119.070 0.025 0.000 2.785 263 H HA 0.440 4.992 4.556 -0.006 0.000 0.268 263 H C -0.153 175.201 175.328 0.043 0.000 1.153 263 H CA 0.057 56.118 56.048 0.021 0.000 1.111 263 H CB 1.315 31.035 29.762 -0.070 0.000 1.633 263 H HN 0.307 nan 8.280 nan 0.000 0.576 264 E N 0.912 121.180 120.200 0.114 0.000 2.390 264 E HA 0.248 4.597 4.350 -0.001 0.000 0.280 264 E C -0.929 175.724 176.600 0.089 0.000 0.992 264 E CA -0.781 55.678 56.400 0.098 0.000 0.790 264 E CB 2.794 32.546 29.700 0.087 0.000 1.248 264 E HN 0.051 nan 8.360 nan 0.000 0.447 265 R N 2.788 123.340 120.500 0.085 0.000 2.242 265 R HA 0.224 4.563 4.340 -0.001 0.000 0.334 265 R C 0.044 176.425 176.300 0.135 0.000 1.071 265 R CA -0.333 55.822 56.100 0.090 0.000 0.922 265 R CB 0.205 30.545 30.300 0.067 0.000 1.023 265 R HN 0.361 nan 8.270 nan 0.000 0.458 266 V N 2.946 122.937 119.914 0.128 0.000 3.133 266 V HA 0.597 4.716 4.120 -0.001 0.000 0.305 266 V C -0.219 176.016 176.094 0.234 0.000 1.084 266 V CA -0.344 62.054 62.300 0.164 0.000 1.089 266 V CB 0.637 32.471 31.823 0.019 0.000 1.073 266 V HN 0.713 nan 8.190 nan 0.000 0.477 267 F N -0.232 119.673 119.950 -0.075 0.000 2.686 267 F HA 0.838 5.366 4.527 0.002 0.000 0.311 267 F C -1.143 174.593 175.800 -0.105 0.000 1.128 267 F CA -1.359 56.583 58.000 -0.097 0.000 0.946 267 F CB 1.639 40.592 39.000 -0.079 0.000 1.336 267 F HN 0.410 nan 8.300 nan 0.000 0.457 268 V N 2.001 121.798 119.914 -0.196 0.000 2.370 268 V HA 0.270 4.389 4.120 -0.001 0.000 0.283 268 V C -0.117 175.855 176.094 -0.202 0.000 1.023 268 V CA -0.625 61.503 62.300 -0.286 0.000 0.857 268 V CB 1.190 32.899 31.823 -0.190 0.000 0.985 268 V HN 0.769 nan 8.190 nan 0.000 0.443 269 E N 3.231 123.242 120.200 -0.315 0.000 2.390 269 E HA 0.097 4.447 4.350 -0.001 0.000 0.261 269 E C 0.797 177.342 176.600 -0.093 0.000 1.076 269 E CA -0.317 56.030 56.400 -0.089 0.000 0.905 269 E CB 1.056 30.685 29.700 -0.118 0.000 0.984 269 E HN 0.489 nan 8.360 nan 0.000 0.427 270 K N 1.859 122.232 120.400 -0.045 0.000 2.127 270 K HA -0.266 4.053 4.320 -0.001 0.000 0.208 270 K C 2.006 178.528 176.600 -0.131 0.000 1.047 270 K CA 1.448 57.653 56.287 -0.136 0.000 0.927 270 K CB 0.052 32.531 32.500 -0.035 0.000 0.716 270 K HN 0.186 nan 8.250 nan 0.000 0.450 271 R N 1.122 121.584 120.500 -0.063 0.000 2.115 271 R HA -0.076 4.264 4.340 -0.001 0.000 0.230 271 R C 1.798 178.064 176.300 -0.057 0.000 1.111 271 R CA 1.564 57.642 56.100 -0.038 0.000 0.976 271 R CB -0.093 30.192 30.300 -0.024 0.000 0.870 271 R HN -0.057 nan 8.270 nan 0.000 0.445 272 K N 0.327 120.669 120.400 -0.097 0.000 2.103 272 K HA 0.020 4.339 4.320 -0.001 0.000 0.204 272 K C 1.662 178.202 176.600 -0.100 0.000 1.052 272 K CA 1.402 57.631 56.287 -0.097 0.000 0.945 272 K CB 0.100 32.521 32.500 -0.132 0.000 0.722 272 K HN 0.118 nan 8.250 nan 0.000 0.443 273 K N -0.198 120.078 120.400 -0.207 0.000 2.009 273 K HA -0.144 4.175 4.320 -0.001 0.000 0.210 273 K C 2.142 178.691 176.600 -0.086 0.000 1.049 273 K CA 1.491 57.583 56.287 -0.325 0.000 0.929 273 K CB -0.335 31.626 32.500 -0.899 0.000 0.714 273 K HN 0.162 nan 8.250 nan 0.000 0.440 274 A N 2.154 124.973 122.820 -0.002 0.000 1.908 274 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 274 A C 2.127 179.855 177.584 0.240 0.000 1.181 274 A CA 1.946 54.152 52.037 0.282 0.000 0.627 274 A CB -0.479 18.668 19.000 0.244 0.000 0.818 274 A HN 0.324 nan 8.150 nan 0.000 0.445 275 K N -0.176 120.293 120.400 0.116 0.000 2.002 275 K HA -0.114 4.205 4.320 -0.001 0.000 0.209 275 K C 1.894 178.587 176.600 0.154 0.000 1.048 275 K CA 1.623 57.970 56.287 0.101 0.000 0.930 275 K CB -0.392 32.125 32.500 0.028 0.000 0.714 275 K HN 0.460 nan 8.250 nan 0.000 0.438 276 L N 0.271 121.574 121.223 0.133 0.000 2.079 276 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 276 L C 2.487 179.517 176.870 0.266 0.000 1.081 276 L CA 1.504 56.442 54.840 0.162 0.000 0.752 276 L CB -0.516 41.612 42.059 0.116 0.000 0.896 276 L HN 0.268 nan 8.230 nan 0.000 0.433 277 F N -0.264 119.766 119.950 0.132 0.000 2.134 277 F HA -0.304 4.222 4.527 -0.003 0.000 0.299 277 F C 2.852 178.720 175.800 0.113 0.000 1.097 277 F CA 1.395 59.475 58.000 0.134 0.000 1.264 277 F CB -0.164 38.955 39.000 0.199 0.000 1.001 277 F HN 0.171 nan 8.300 nan 0.000 0.479 278 H N 0.931 120.005 119.070 0.006 0.000 2.290 278 H HA -0.181 4.374 4.556 -0.002 0.000 0.298 278 H C 1.952 177.237 175.328 -0.071 0.000 1.087 278 H CA 2.347 58.321 56.048 -0.124 0.000 1.291 278 H CB -0.282 29.457 29.762 -0.039 0.000 1.369 278 H HN 0.441 nan 8.280 nan 0.000 0.492 279 E N -0.055 120.211 120.200 0.111 0.000 2.070 279 E HA -0.183 4.166 4.350 -0.001 0.000 0.197 279 E C 2.479 179.115 176.600 0.060 0.000 1.004 279 E CA 1.477 57.929 56.400 0.087 0.000 0.805 279 E CB -0.072 29.704 29.700 0.126 0.000 0.744 279 E HN 0.417 nan 8.360 nan 0.000 0.451 280 I N 1.450 122.086 120.570 0.109 0.000 2.202 280 I HA -0.232 3.938 4.170 -0.001 0.000 0.242 280 I C 2.197 178.406 176.117 0.153 0.000 1.091 280 I CA 0.865 62.277 61.300 0.187 0.000 1.368 280 I CB -0.312 37.823 38.000 0.225 0.000 1.058 280 I HN 0.032 nan 8.210 nan 0.000 0.410 281 N N 0.288 118.939 118.700 -0.082 0.000 2.091 281 N HA -0.236 4.503 4.740 -0.001 0.000 0.193 281 N C 2.046 177.486 175.510 -0.115 0.000 1.021 281 N CA 1.984 54.895 53.050 -0.232 0.000 0.862 281 N CB -0.222 37.883 38.487 -0.637 0.000 1.018 281 N HN 0.466 nan 8.380 nan 0.000 0.429 282 S N -1.452 114.147 115.700 -0.168 0.000 2.461 282 S HA 0.016 4.485 4.470 -0.001 0.000 0.228 282 S C 1.955 176.533 174.600 -0.037 0.000 1.005 282 S CA 1.262 59.377 58.200 -0.142 0.000 0.942 282 S CB -0.371 62.712 63.200 -0.195 0.000 0.776 282 S HN 0.448 nan 8.310 nan 0.000 0.514 283 K N -0.134 120.281 120.400 0.025 0.000 2.439 283 K HA 0.265 4.585 4.320 -0.001 0.000 0.197 283 K C 0.374 176.920 176.600 -0.089 0.000 1.041 283 K CA 0.537 56.811 56.287 -0.023 0.000 0.970 283 K CB -0.729 31.759 32.500 -0.020 0.000 0.773 283 K HN 0.679 nan 8.250 nan 0.000 0.479 284 Y N 0.000 120.270 120.300 -0.050 0.000 2.660 284 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 284 Y CA 0.000 58.079 58.100 -0.035 0.000 1.940 284 Y CB 0.000 38.448 38.460 -0.020 0.000 1.050 284 Y HN 0.000 nan 8.280 nan 0.000 0.758