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 1otk_1_A DATA FIRST_RESID 1 DATA SEQUENCE HGNQLTAYTL RLGDNCLVLS QRLGEWCGHA PELEIDLALA NIGLDLLGQA DATA SEQUENCE RNFLSYAAEL AGEGDEDTLA FTRDERQFSN LLLVEQPNGN FADTIARQYF DATA SEQUENCE IDAWHVALFT RLMESRDPQL AAISAKAIKE ARYHLRFSRG WLERLGNGTD DATA SEQUENCE VSGQKMQQAI NKLWRFTAEL FDADEIDIAL SEEGIAVDPR TLRAAWEAEV DATA SEQUENCE FAGINEATLN VPQEQAYRTG GKKGLHTEHL GPMLAEMQYL QRVL 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.322 175.328 -0.010 0.000 0.993 1 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 1 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 2 G N 1.086 109.794 108.800 -0.153 0.000 2.476 2 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.218 2 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.218 2 G C 1.248 176.038 174.900 -0.185 0.000 1.164 2 G CA 1.244 46.221 45.100 -0.204 0.000 0.768 2 G HN 0.631 nan 8.290 nan 0.000 0.560 3 N N 0.054 118.692 118.700 -0.104 0.000 2.244 3 N HA -0.095 4.644 4.740 -0.001 0.000 0.183 3 N C 2.391 177.852 175.510 -0.082 0.000 1.016 3 N CA 0.841 53.844 53.050 -0.078 0.000 0.866 3 N CB -0.103 38.360 38.487 -0.040 0.000 0.980 3 N HN 0.475 nan 8.380 nan 0.000 0.430 4 Q N 0.500 120.243 119.800 -0.095 0.000 2.083 4 Q HA -0.074 4.266 4.340 -0.001 0.000 0.198 4 Q C 2.065 178.024 176.000 -0.068 0.000 0.969 4 Q CA 0.742 56.508 55.803 -0.061 0.000 0.838 4 Q CB -0.055 28.659 28.738 -0.040 0.000 0.900 4 Q HN 0.246 nan 8.270 nan 0.000 0.436 5 L N 0.651 121.759 121.223 -0.193 0.000 2.093 5 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 5 L C 2.061 178.882 176.870 -0.083 0.000 1.085 5 L CA 1.872 56.625 54.840 -0.146 0.000 0.755 5 L CB -0.704 41.166 42.059 -0.315 0.000 0.904 5 L HN 0.112 nan 8.230 nan 0.000 0.435 6 T N -0.199 114.270 114.554 -0.142 0.000 2.708 6 T HA -0.157 4.192 4.350 -0.001 0.000 0.266 6 T C 1.909 176.565 174.700 -0.074 0.000 1.037 6 T CA 1.401 63.418 62.100 -0.139 0.000 1.146 6 T CB -0.536 68.254 68.868 -0.131 0.000 0.865 6 T HN 0.511 nan 8.240 nan 0.000 0.435 7 A N 0.410 123.206 122.820 -0.040 0.000 1.902 7 A HA -0.098 4.222 4.320 -0.001 0.000 0.217 7 A C 2.113 179.704 177.584 0.011 0.000 1.181 7 A CA 1.539 53.564 52.037 -0.019 0.000 0.623 7 A CB -1.012 17.987 19.000 -0.001 0.000 0.818 7 A HN 0.580 nan 8.150 nan 0.000 0.443 8 Y N 1.253 121.514 120.300 -0.065 0.000 2.145 8 Y HA -0.177 4.373 4.550 -0.001 0.000 0.286 8 Y C 2.694 178.561 175.900 -0.054 0.000 1.145 8 Y CA 2.307 60.380 58.100 -0.044 0.000 1.148 8 Y CB -0.656 37.793 38.460 -0.019 0.000 0.981 8 Y HN 0.319 nan 8.280 nan 0.000 0.507 9 T N 0.951 115.517 114.554 0.020 0.000 2.708 9 T HA -0.194 4.156 4.350 -0.001 0.000 0.266 9 T C 1.797 176.429 174.700 -0.114 0.000 1.037 9 T CA 1.481 63.583 62.100 0.004 0.000 1.146 9 T CB -0.703 68.232 68.868 0.112 0.000 0.865 9 T HN 0.262 nan 8.240 nan 0.000 0.435 10 L N 1.428 122.591 121.223 -0.100 0.000 2.083 10 L HA -0.030 4.309 4.340 -0.001 0.000 0.209 10 L C 2.440 179.199 176.870 -0.185 0.000 1.083 10 L CA 1.617 56.382 54.840 -0.125 0.000 0.752 10 L CB -0.482 41.498 42.059 -0.131 0.000 0.899 10 L HN 0.112 nan 8.230 nan 0.000 0.433 11 R N -0.885 119.491 120.500 -0.206 0.000 2.081 11 R HA -0.130 4.210 4.340 -0.001 0.000 0.235 11 R C 2.234 178.390 176.300 -0.240 0.000 1.131 11 R CA 1.663 57.645 56.100 -0.197 0.000 0.960 11 R CB -0.600 29.588 30.300 -0.186 0.000 0.856 11 R HN 0.386 nan 8.270 nan 0.000 0.436 12 L N -0.311 120.654 121.223 -0.431 0.000 2.093 12 L HA -0.065 4.274 4.340 -0.001 0.000 0.208 12 L C 2.599 179.195 176.870 -0.456 0.000 1.085 12 L CA 1.323 55.827 54.840 -0.560 0.000 0.755 12 L CB -0.806 40.555 42.059 -1.163 0.000 0.904 12 L HN 0.357 nan 8.230 nan 0.000 0.435 13 G N -0.347 108.234 108.800 -0.366 0.000 2.418 13 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.217 13 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.217 13 G C 1.134 176.047 174.900 0.022 0.000 1.158 13 G CA 0.736 45.856 45.100 0.032 0.000 0.771 13 G HN 0.267 nan 8.290 nan 0.000 0.545 14 D N 0.819 121.177 120.400 -0.070 0.000 2.144 14 D HA -0.093 4.547 4.640 -0.001 0.000 0.199 14 D C 2.399 178.739 176.300 0.067 0.000 0.984 14 D CA 0.650 54.629 54.000 -0.035 0.000 0.834 14 D CB -0.191 40.537 40.800 -0.120 0.000 0.955 14 D HN 0.123 nan 8.370 nan 0.000 0.465 15 N N 0.240 118.969 118.700 0.048 0.000 2.043 15 N HA -0.135 4.605 4.740 -0.001 0.000 0.193 15 N C 2.052 177.663 175.510 0.168 0.000 1.037 15 N CA 0.909 54.012 53.050 0.089 0.000 0.851 15 N CB -0.855 37.703 38.487 0.119 0.000 1.027 15 N HN 0.251 nan 8.380 nan 0.000 0.422 16 C N 0.646 120.082 119.300 0.226 0.000 2.432 16 C HA -0.028 4.431 4.460 -0.001 0.000 0.277 16 C C 2.783 177.882 174.990 0.181 0.000 1.249 16 C CA -0.004 59.169 59.018 0.258 0.000 1.725 16 C CB -1.267 26.650 27.740 0.294 0.000 2.028 16 C HN 0.404 nan 8.230 nan 0.000 0.477 17 L N 1.127 122.440 121.223 0.151 0.000 1.989 17 L HA -0.108 4.232 4.340 -0.001 0.000 0.211 17 L C 2.525 179.469 176.870 0.124 0.000 1.071 17 L CA 1.965 56.881 54.840 0.126 0.000 0.749 17 L CB -0.808 41.319 42.059 0.114 0.000 0.890 17 L HN 0.210 nan 8.230 nan 0.000 0.431 18 V N -0.515 119.481 119.914 0.137 0.000 2.343 18 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 18 V C 2.479 178.612 176.094 0.065 0.000 1.051 18 V CA 1.742 64.092 62.300 0.084 0.000 1.036 18 V CB -0.718 31.146 31.823 0.069 0.000 0.654 18 V HN 0.516 nan 8.190 nan 0.000 0.451 19 L N 1.053 122.329 121.223 0.088 0.000 2.093 19 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 19 L C 2.705 179.634 176.870 0.098 0.000 1.085 19 L CA 2.385 57.279 54.840 0.090 0.000 0.755 19 L CB -0.796 41.335 42.059 0.119 0.000 0.904 19 L HN 0.514 nan 8.230 nan 0.000 0.435 20 S N -1.419 114.345 115.700 0.106 0.000 2.382 20 S HA -0.294 4.176 4.470 -0.001 0.000 0.228 20 S C 2.002 176.656 174.600 0.091 0.000 1.027 20 S CA 1.339 59.596 58.200 0.096 0.000 0.991 20 S CB -0.721 62.538 63.200 0.098 0.000 0.823 20 S HN 0.705 nan 8.310 nan 0.000 0.469 21 Q N 0.542 120.391 119.800 0.082 0.000 2.119 21 Q HA -0.078 4.261 4.340 -0.001 0.000 0.201 21 Q C 2.308 178.350 176.000 0.071 0.000 0.972 21 Q CA 0.794 56.641 55.803 0.074 0.000 0.847 21 Q CB -0.052 28.719 28.738 0.055 0.000 0.903 21 Q HN 0.374 nan 8.270 nan 0.000 0.433 22 R N 0.326 120.867 120.500 0.070 0.000 2.075 22 R HA -0.052 4.287 4.340 -0.001 0.000 0.232 22 R C 2.303 178.706 176.300 0.171 0.000 1.126 22 R CA 0.878 57.026 56.100 0.079 0.000 0.963 22 R CB -0.698 29.643 30.300 0.069 0.000 0.858 22 R HN 0.371 nan 8.270 nan 0.000 0.435 23 L N -0.604 120.731 121.223 0.186 0.000 2.141 23 L HA -0.059 4.281 4.340 -0.001 0.000 0.209 23 L C 2.351 179.360 176.870 0.231 0.000 1.094 23 L CA 1.275 56.262 54.840 0.245 0.000 0.763 23 L CB -0.712 41.422 42.059 0.124 0.000 0.908 23 L HN 0.290 nan 8.230 nan 0.000 0.437 24 G N -0.349 108.542 108.800 0.152 0.000 2.443 24 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.219 24 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.219 24 G C 1.333 176.316 174.900 0.139 0.000 1.131 24 G CA 0.236 45.412 45.100 0.127 0.000 0.775 24 G HN 0.440 nan 8.290 nan 0.000 0.547 25 E N -0.883 119.390 120.200 0.122 0.000 2.418 25 E HA -0.049 4.301 4.350 -0.001 0.000 0.197 25 E C 1.650 178.297 176.600 0.078 0.000 1.026 25 E CA 0.029 56.462 56.400 0.056 0.000 0.862 25 E CB -0.069 29.600 29.700 -0.051 0.000 0.799 25 E HN 0.707 nan 8.360 nan 0.000 0.518 26 W N 0.558 121.926 121.300 0.114 0.000 3.003 26 W HA 0.078 4.738 4.660 -0.001 0.000 0.257 26 W C 0.770 177.377 176.519 0.146 0.000 1.308 26 W CA -0.467 56.968 57.345 0.149 0.000 1.529 26 W CB 0.260 29.777 29.460 0.095 0.000 1.115 26 W HN -0.063 nan 8.180 nan 0.000 0.659 27 C N 1.860 121.333 119.300 0.287 0.000 2.519 27 C HA 0.285 4.745 4.460 -0.001 0.000 0.402 27 C C 1.715 176.675 174.990 -0.051 0.000 1.475 27 C CA 1.768 60.858 59.018 0.120 0.000 1.504 27 C CB -1.256 26.528 27.740 0.074 0.000 2.454 27 C HN 0.809 nan 8.230 nan 0.000 0.615 28 G N 4.805 113.553 108.800 -0.088 0.000 2.176 28 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.253 28 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.253 28 G C 0.136 174.811 174.900 -0.374 0.000 0.979 28 G CA 0.817 45.763 45.100 -0.257 0.000 0.641 28 G HN 0.934 nan 8.290 nan 0.000 0.530 29 H N -0.057 119.091 119.070 0.130 0.000 3.058 29 H HA 0.651 5.206 4.556 -0.001 0.000 0.266 29 H C 1.608 177.121 175.328 0.308 0.000 1.135 29 H CA 0.234 56.367 56.048 0.142 0.000 1.174 29 H CB 0.720 30.489 29.762 0.011 0.000 1.581 29 H HN 0.672 nan 8.280 nan 0.000 0.553 30 A N 1.590 124.629 122.820 0.365 0.000 2.406 30 A HA 0.152 4.472 4.320 -0.001 0.000 0.243 30 A C -1.069 176.486 177.584 -0.048 0.000 1.082 30 A CA -0.983 51.128 52.037 0.123 0.000 0.786 30 A CB 0.170 19.098 19.000 -0.119 0.000 1.029 30 A HN 0.087 nan 8.150 nan 0.000 0.495 31 P HA -0.128 nan 4.420 nan 0.000 0.216 31 P C 0.115 177.323 177.300 -0.154 0.000 1.153 31 P CA 1.965 64.921 63.100 -0.239 0.000 0.858 31 P CB 0.139 31.549 31.700 -0.484 0.000 0.789 32 E N -2.821 117.270 120.200 -0.181 0.000 2.408 32 E HA 0.234 4.583 4.350 -0.001 0.000 0.275 32 E C 0.233 176.793 176.600 -0.067 0.000 0.935 32 E CA -0.870 55.479 56.400 -0.085 0.000 0.775 32 E CB 0.744 30.416 29.700 -0.047 0.000 1.277 32 E HN -0.243 nan 8.360 nan 0.000 0.455 33 L N 1.465 122.671 121.223 -0.030 0.000 2.043 33 L HA -0.204 4.135 4.340 -0.001 0.000 0.212 33 L C 2.241 179.106 176.870 -0.009 0.000 1.075 33 L CA 2.636 57.465 54.840 -0.019 0.000 0.752 33 L CB -0.638 41.416 42.059 -0.009 0.000 0.891 33 L HN 0.934 nan 8.230 nan 0.000 0.432 34 E N -0.417 119.791 120.200 0.013 0.000 2.058 34 E HA -0.251 4.098 4.350 -0.001 0.000 0.194 34 E C 2.240 178.878 176.600 0.064 0.000 0.997 34 E CA 1.964 58.394 56.400 0.051 0.000 0.801 34 E CB -0.282 29.474 29.700 0.093 0.000 0.746 34 E HN 0.651 nan 8.360 nan 0.000 0.450 35 I N 0.839 121.427 120.570 0.030 0.000 2.226 35 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 35 I C 2.179 178.252 176.117 -0.072 0.000 1.100 35 I CA 1.460 62.755 61.300 -0.009 0.000 1.374 35 I CB -0.295 37.480 38.000 -0.375 0.000 1.057 35 I HN 0.212 nan 8.210 nan 0.000 0.413 36 D N 0.975 121.324 120.400 -0.085 0.000 2.104 36 D HA -0.185 4.455 4.640 -0.001 0.000 0.194 36 D C 2.246 178.526 176.300 -0.035 0.000 0.994 36 D CA 1.362 55.335 54.000 -0.045 0.000 0.830 36 D CB -0.021 40.767 40.800 -0.019 0.000 0.959 36 D HN 0.200 nan 8.370 nan 0.000 0.452 37 L N -0.134 121.070 121.223 -0.032 0.000 2.141 37 L HA -0.081 4.258 4.340 -0.001 0.000 0.209 37 L C 2.496 179.319 176.870 -0.079 0.000 1.094 37 L CA 0.945 55.763 54.840 -0.037 0.000 0.763 37 L CB -0.435 41.611 42.059 -0.022 0.000 0.908 37 L HN 0.068 nan 8.230 nan 0.000 0.437 38 A N 0.280 123.035 122.820 -0.109 0.000 1.873 38 A HA -0.132 4.188 4.320 -0.001 0.000 0.215 38 A C 2.252 179.603 177.584 -0.389 0.000 1.186 38 A CA 1.289 53.164 52.037 -0.270 0.000 0.616 38 A CB -0.639 18.172 19.000 -0.316 0.000 0.823 38 A HN 0.334 nan 8.150 nan 0.000 0.442 39 L N -0.756 120.297 121.223 -0.283 0.000 2.046 39 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 39 L C 3.071 179.871 176.870 -0.117 0.000 1.077 39 L CA 1.034 55.746 54.840 -0.214 0.000 0.747 39 L CB -0.541 41.441 42.059 -0.128 0.000 0.896 39 L HN 0.440 nan 8.230 nan 0.000 0.432 40 A N -0.190 122.590 122.820 -0.067 0.000 1.972 40 A HA -0.231 4.089 4.320 -0.001 0.000 0.219 40 A C 2.070 179.626 177.584 -0.046 0.000 1.169 40 A CA 1.918 53.941 52.037 -0.024 0.000 0.635 40 A CB -0.733 18.262 19.000 -0.007 0.000 0.810 40 A HN 0.501 nan 8.150 nan 0.000 0.446 41 N N -0.411 118.236 118.700 -0.088 0.000 2.106 41 N HA -0.081 4.659 4.740 -0.001 0.000 0.188 41 N C 1.723 177.189 175.510 -0.073 0.000 1.029 41 N CA 1.290 54.295 53.050 -0.075 0.000 0.848 41 N CB -0.201 38.228 38.487 -0.098 0.000 1.007 41 N HN 0.494 nan 8.380 nan 0.000 0.423 42 I N 0.764 121.228 120.570 -0.176 0.000 2.163 42 I HA -0.208 3.962 4.170 -0.001 0.000 0.243 42 I C 2.522 178.552 176.117 -0.146 0.000 1.085 42 I CA 1.243 62.358 61.300 -0.307 0.000 1.347 42 I CB -0.669 37.037 38.000 -0.491 0.000 1.044 42 I HN 0.234 nan 8.210 nan 0.000 0.408 43 G N 0.900 109.657 108.800 -0.072 0.000 2.442 43 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.219 43 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.219 43 G C 1.727 176.650 174.900 0.037 0.000 1.141 43 G CA 0.521 45.626 45.100 0.008 0.000 0.763 43 G HN 0.279 nan 8.290 nan 0.000 0.554 44 L N 0.176 121.415 121.223 0.026 0.000 2.093 44 L HA -0.024 4.316 4.340 -0.001 0.000 0.208 44 L C 2.510 179.415 176.870 0.058 0.000 1.085 44 L CA 0.893 55.757 54.840 0.039 0.000 0.755 44 L CB -0.276 41.796 42.059 0.022 0.000 0.904 44 L HN 0.099 nan 8.230 nan 0.000 0.435 45 D N 0.201 120.652 120.400 0.085 0.000 2.097 45 D HA -0.170 4.470 4.640 -0.001 0.000 0.195 45 D C 2.369 178.755 176.300 0.143 0.000 0.989 45 D CA 1.222 55.306 54.000 0.139 0.000 0.827 45 D CB -0.212 40.777 40.800 0.316 0.000 0.966 45 D HN 0.225 nan 8.370 nan 0.000 0.456 46 L N 0.141 121.463 121.223 0.165 0.000 2.042 46 L HA -0.171 4.168 4.340 -0.001 0.000 0.210 46 L C 2.416 179.367 176.870 0.136 0.000 1.076 46 L CA 0.474 55.421 54.840 0.179 0.000 0.749 46 L CB -0.315 41.849 42.059 0.175 0.000 0.893 46 L HN 0.078 nan 8.230 nan 0.000 0.432 47 L N 0.081 121.364 121.223 0.100 0.000 2.141 47 L HA -0.053 4.286 4.340 -0.001 0.000 0.209 47 L C 2.310 179.218 176.870 0.064 0.000 1.094 47 L CA 1.911 56.801 54.840 0.083 0.000 0.763 47 L CB -0.920 41.182 42.059 0.072 0.000 0.908 47 L HN 0.125 nan 8.230 nan 0.000 0.437 48 G N -1.514 107.315 108.800 0.048 0.000 2.402 48 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.216 48 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.216 48 G C 1.446 176.335 174.900 -0.019 0.000 1.162 48 G CA 0.666 45.772 45.100 0.010 0.000 0.777 48 G HN 0.504 nan 8.290 nan 0.000 0.539 49 Q N 0.227 120.028 119.800 0.002 0.000 2.084 49 Q HA 0.008 4.347 4.340 -0.001 0.000 0.202 49 Q C 3.010 179.064 176.000 0.090 0.000 0.978 49 Q CA 1.267 57.048 55.803 -0.036 0.000 0.844 49 Q CB -0.284 28.497 28.738 0.072 0.000 0.898 49 Q HN 0.464 nan 8.270 nan 0.000 0.426 50 A N 1.266 124.188 122.820 0.170 0.000 1.908 50 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 50 A C 2.003 179.657 177.584 0.117 0.000 1.181 50 A CA 1.374 53.528 52.037 0.194 0.000 0.627 50 A CB -0.408 18.672 19.000 0.132 0.000 0.818 50 A HN 0.207 nan 8.150 nan 0.000 0.445 51 R N -0.437 120.094 120.500 0.051 0.000 2.081 51 R HA -0.111 4.229 4.340 -0.001 0.000 0.235 51 R C 1.912 178.215 176.300 0.004 0.000 1.131 51 R CA 1.393 57.508 56.100 0.024 0.000 0.960 51 R CB -0.411 29.895 30.300 0.011 0.000 0.856 51 R HN 0.561 nan 8.270 nan 0.000 0.436 52 N N 0.489 119.146 118.700 -0.071 0.000 2.043 52 N HA -0.165 4.575 4.740 -0.001 0.000 0.193 52 N C 1.719 177.177 175.510 -0.086 0.000 1.037 52 N CA 1.461 54.413 53.050 -0.163 0.000 0.851 52 N CB -0.492 37.770 38.487 -0.375 0.000 1.027 52 N HN 0.080 nan 8.380 nan 0.000 0.422 53 F N 0.953 120.931 119.950 0.047 0.000 2.102 53 F HA -0.049 4.478 4.527 -0.001 0.000 0.298 53 F C 2.194 178.033 175.800 0.066 0.000 1.105 53 F CA 0.521 58.572 58.000 0.085 0.000 1.239 53 F CB -0.779 38.254 39.000 0.054 0.000 0.991 53 F HN -0.056 nan 8.300 nan 0.000 0.474 54 L N -0.800 120.547 121.223 0.207 0.000 2.083 54 L HA -0.170 4.170 4.340 -0.001 0.000 0.209 54 L C 2.642 179.555 176.870 0.072 0.000 1.083 54 L CA 1.608 56.497 54.840 0.081 0.000 0.752 54 L CB -1.319 40.750 42.059 0.016 0.000 0.899 54 L HN 0.139 nan 8.230 nan 0.000 0.433 55 S N -1.753 114.000 115.700 0.087 0.000 2.368 55 S HA -0.247 4.222 4.470 -0.001 0.000 0.225 55 S C 2.130 176.817 174.600 0.145 0.000 1.030 55 S CA 0.954 59.203 58.200 0.082 0.000 0.999 55 S CB -0.401 62.834 63.200 0.057 0.000 0.844 55 S HN 0.487 nan 8.310 nan 0.000 0.459 56 Y N 2.301 122.614 120.300 0.021 0.000 2.181 56 Y HA 0.064 4.613 4.550 -0.001 0.000 0.288 56 Y C 2.456 178.381 175.900 0.042 0.000 1.146 56 Y CA 0.933 59.053 58.100 0.033 0.000 1.164 56 Y CB -1.252 37.240 38.460 0.054 0.000 0.982 56 Y HN 0.291 nan 8.280 nan 0.000 0.515 57 A N 0.414 123.216 122.820 -0.031 0.000 1.933 57 A HA -0.102 4.218 4.320 -0.001 0.000 0.218 57 A C 2.495 180.014 177.584 -0.108 0.000 1.175 57 A CA 2.055 54.002 52.037 -0.149 0.000 0.628 57 A CB -1.427 17.530 19.000 -0.071 0.000 0.814 57 A HN 0.554 nan 8.150 nan 0.000 0.444 58 A N -0.314 122.484 122.820 -0.036 0.000 1.933 58 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 58 A C 1.928 179.502 177.584 -0.018 0.000 1.175 58 A CA 1.663 53.687 52.037 -0.021 0.000 0.628 58 A CB -0.479 18.524 19.000 0.005 0.000 0.814 58 A HN 0.650 nan 8.150 nan 0.000 0.444 59 E N -0.172 120.030 120.200 0.003 0.000 2.047 59 E HA -0.138 4.212 4.350 -0.001 0.000 0.191 59 E C 1.978 178.561 176.600 -0.028 0.000 0.987 59 E CA 1.141 57.556 56.400 0.025 0.000 0.799 59 E CB -0.307 29.464 29.700 0.118 0.000 0.752 59 E HN 0.616 nan 8.360 nan 0.000 0.449 60 L N 0.623 121.768 121.223 -0.131 0.000 2.013 60 L HA -0.224 4.116 4.340 -0.001 0.000 0.212 60 L C 2.520 179.330 176.870 -0.099 0.000 1.073 60 L CA 1.198 55.937 54.840 -0.169 0.000 0.753 60 L CB -0.470 41.387 42.059 -0.336 0.000 0.890 60 L HN 0.157 nan 8.230 nan 0.000 0.432 61 A N -0.393 122.374 122.820 -0.088 0.000 2.172 61 A HA 0.097 4.416 4.320 -0.001 0.000 0.216 61 A C 1.793 179.358 177.584 -0.031 0.000 1.154 61 A CA 0.911 52.914 52.037 -0.057 0.000 0.701 61 A CB -0.761 18.207 19.000 -0.054 0.000 0.789 61 A HN 0.584 nan 8.150 nan 0.000 0.465 62 G N -0.359 108.428 108.800 -0.021 0.000 2.198 62 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.260 62 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.260 62 G C -0.175 174.725 174.900 -0.001 0.000 1.025 62 G CA 0.806 45.903 45.100 -0.005 0.000 0.769 62 G HN 1.450 nan 8.290 nan 0.000 0.507 63 E N -2.147 118.051 120.200 -0.003 0.000 2.431 63 E HA 0.551 4.900 4.350 -0.001 0.000 0.287 63 E C 0.414 177.016 176.600 0.003 0.000 1.032 63 E CA -0.344 56.057 56.400 0.002 0.000 0.839 63 E CB 1.159 30.859 29.700 0.001 0.000 1.218 63 E HN 1.906 nan 8.360 nan 0.000 0.424 64 G N 2.102 110.909 108.800 0.012 0.000 2.741 64 G HA2 0.039 3.999 3.960 -0.001 0.000 0.222 64 G HA3 0.039 3.999 3.960 -0.001 0.000 0.222 64 G C -0.811 174.101 174.900 0.019 0.000 1.364 64 G CA 0.409 45.519 45.100 0.017 0.000 0.866 64 G HN 1.183 nan 8.290 nan 0.000 0.555 65 D N -2.658 117.757 120.400 0.025 0.000 2.825 65 D HA 0.494 5.133 4.640 -0.001 0.000 0.327 65 D C 1.355 177.668 176.300 0.023 0.000 1.277 65 D CA 0.272 54.289 54.000 0.029 0.000 0.950 65 D CB -0.004 40.820 40.800 0.039 0.000 1.438 65 D HN 0.670 nan 8.370 nan 0.000 0.526 66 E N 0.344 120.559 120.200 0.026 0.000 2.118 66 E HA -0.241 4.109 4.350 -0.001 0.000 0.195 66 E C 0.379 176.974 176.600 -0.008 0.000 0.992 66 E CA 1.389 57.793 56.400 0.006 0.000 0.804 66 E CB -0.376 29.335 29.700 0.018 0.000 0.741 66 E HN 0.485 nan 8.360 nan 0.000 0.458 67 D N 1.367 121.806 120.400 0.066 0.000 2.097 67 D HA -0.118 4.522 4.640 -0.001 0.000 0.197 67 D C 2.267 178.675 176.300 0.181 0.000 0.984 67 D CA 2.590 56.696 54.000 0.176 0.000 0.826 67 D CB -0.402 40.548 40.800 0.249 0.000 0.973 67 D HN 0.483 nan 8.370 nan 0.000 0.460 68 T N -0.375 114.248 114.554 0.115 0.000 2.821 68 T HA -0.074 4.276 4.350 -0.001 0.000 0.267 68 T C 2.396 177.127 174.700 0.051 0.000 1.046 68 T CA 0.566 62.728 62.100 0.103 0.000 1.139 68 T CB -0.601 68.306 68.868 0.066 0.000 0.871 68 T HN 0.080 nan 8.240 nan 0.000 0.454 69 L N 0.878 122.093 121.223 -0.013 0.000 2.056 69 L HA 0.074 4.413 4.340 -0.001 0.000 0.207 69 L C 3.329 180.123 176.870 -0.128 0.000 1.078 69 L CA 1.315 56.108 54.840 -0.079 0.000 0.749 69 L CB -0.694 41.301 42.059 -0.106 0.000 0.901 69 L HN 0.402 nan 8.230 nan 0.000 0.433 70 A N -0.771 121.916 122.820 -0.221 0.000 1.968 70 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 70 A C 1.646 178.958 177.584 -0.453 0.000 1.169 70 A CA 1.357 53.146 52.037 -0.414 0.000 0.638 70 A CB -0.350 18.167 19.000 -0.804 0.000 0.812 70 A HN 0.402 nan 8.150 nan 0.000 0.446 71 F N -1.006 119.023 119.950 0.132 0.000 2.706 71 F HA 0.143 4.670 4.527 -0.000 0.000 0.308 71 F C 1.834 177.691 175.800 0.096 0.000 1.095 71 F CA 0.849 58.914 58.000 0.108 0.000 1.244 71 F CB 0.159 39.198 39.000 0.066 0.000 1.063 71 F HN 0.188 nan 8.300 nan 0.000 0.582 72 T N -2.167 112.519 114.554 0.221 0.000 3.215 72 T HA 0.368 4.717 4.350 -0.001 0.000 0.271 72 T C 0.460 175.242 174.700 0.138 0.000 1.012 72 T CA -0.282 61.913 62.100 0.159 0.000 0.899 72 T CB -0.094 68.845 68.868 0.118 0.000 1.089 72 T HN -0.040 nan 8.240 nan 0.000 0.552 73 R N 1.929 122.545 120.500 0.194 0.000 2.562 73 R HA 0.514 4.853 4.340 -0.001 0.000 0.298 73 R C -0.684 175.762 176.300 0.244 0.000 0.961 73 R CA -0.717 55.512 56.100 0.215 0.000 0.881 73 R CB 1.399 31.833 30.300 0.223 0.000 1.159 73 R HN 0.545 nan 8.270 nan 0.000 0.450 74 D N -0.026 120.474 120.400 0.166 0.000 2.433 74 D HA -0.052 4.587 4.640 -0.001 0.000 0.255 74 D C 0.970 177.348 176.300 0.130 0.000 1.226 74 D CA -0.553 53.507 54.000 0.100 0.000 1.015 74 D CB 0.580 41.421 40.800 0.069 0.000 1.091 74 D HN 0.610 nan 8.370 nan 0.000 0.527 75 E N -0.623 119.595 120.200 0.030 0.000 2.153 75 E HA -0.251 4.098 4.350 -0.001 0.000 0.194 75 E C 1.580 178.298 176.600 0.197 0.000 0.988 75 E CA 0.483 56.895 56.400 0.019 0.000 0.811 75 E CB -0.126 29.554 29.700 -0.034 0.000 0.746 75 E HN 0.191 nan 8.360 nan 0.000 0.466 76 R N 0.487 121.084 120.500 0.162 0.000 2.328 76 R HA 0.004 4.344 4.340 -0.001 0.000 0.207 76 R C 1.537 177.933 176.300 0.160 0.000 1.056 76 R CA 0.894 57.089 56.100 0.159 0.000 1.016 76 R CB -0.074 30.281 30.300 0.092 0.000 0.872 76 R HN 0.514 nan 8.270 nan 0.000 0.471 77 Q N -1.508 118.404 119.800 0.187 0.000 2.352 77 Q HA 0.149 4.489 4.340 -0.001 0.000 0.212 77 Q C -0.388 175.691 176.000 0.132 0.000 0.888 77 Q CA -0.184 55.700 55.803 0.136 0.000 0.934 77 Q CB 0.442 29.245 28.738 0.108 0.000 1.093 77 Q HN 0.027 nan 8.270 nan 0.000 0.523 78 F N 0.966 120.945 119.950 0.048 0.000 2.399 78 F HA 0.046 4.572 4.527 -0.001 0.000 0.342 78 F C 1.085 177.001 175.800 0.193 0.000 1.106 78 F CA -0.123 57.890 58.000 0.022 0.000 1.196 78 F CB 1.344 40.243 39.000 -0.168 0.000 1.163 78 F HN -0.115 nan 8.300 nan 0.000 0.547 79 S N 1.324 117.095 115.700 0.117 0.000 2.754 79 S HA 0.140 4.609 4.470 -0.001 0.000 0.247 79 S C -0.135 174.529 174.600 0.107 0.000 1.031 79 S CA -0.840 57.430 58.200 0.116 0.000 1.014 79 S CB -0.850 62.340 63.200 -0.018 0.000 0.918 79 S HN 0.629 nan 8.310 nan 0.000 0.519 80 N N 1.876 120.699 118.700 0.205 0.000 2.482 80 N HA 0.208 4.947 4.740 -0.001 0.000 0.260 80 N C -0.098 175.471 175.510 0.098 0.000 1.236 80 N CA -0.467 52.654 53.050 0.119 0.000 0.938 80 N CB 0.699 39.268 38.487 0.137 0.000 1.128 80 N HN 0.271 nan 8.380 nan 0.000 0.448 81 L N 0.871 122.054 121.223 -0.065 0.000 2.467 81 L HA 0.013 4.353 4.340 -0.001 0.000 0.270 81 L C 1.987 178.813 176.870 -0.073 0.000 1.205 81 L CA -0.454 54.295 54.840 -0.152 0.000 0.828 81 L CB 0.414 42.253 42.059 -0.366 0.000 1.101 81 L HN 0.470 nan 8.230 nan 0.000 0.479 82 L N 1.637 122.824 121.223 -0.059 0.000 2.201 82 L HA -0.202 4.137 4.340 -0.001 0.000 0.212 82 L C 2.195 178.886 176.870 -0.299 0.000 1.105 82 L CA 0.510 55.309 54.840 -0.067 0.000 0.775 82 L CB -0.372 41.730 42.059 0.071 0.000 0.913 82 L HN 0.621 nan 8.230 nan 0.000 0.440 83 L N 0.584 121.654 121.223 -0.256 0.000 2.042 83 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 83 L C 2.487 179.226 176.870 -0.218 0.000 1.076 83 L CA 2.006 56.682 54.840 -0.273 0.000 0.749 83 L CB -0.439 41.545 42.059 -0.124 0.000 0.893 83 L HN 0.206 nan 8.230 nan 0.000 0.432 84 V N -1.842 117.980 119.914 -0.153 0.000 2.970 84 V HA -0.109 4.010 4.120 -0.001 0.000 0.260 84 V C 2.001 178.045 176.094 -0.083 0.000 1.100 84 V CA 1.413 63.663 62.300 -0.083 0.000 1.122 84 V CB -1.233 30.569 31.823 -0.035 0.000 0.721 84 V HN 0.772 nan 8.190 nan 0.000 0.483 85 E N -0.369 119.760 120.200 -0.118 0.000 2.479 85 E HA 0.060 4.409 4.350 -0.001 0.000 0.193 85 E C 0.396 176.901 176.600 -0.159 0.000 1.049 85 E CA -0.456 55.883 56.400 -0.102 0.000 0.870 85 E CB -0.036 29.628 29.700 -0.061 0.000 0.944 85 E HN 0.572 nan 8.360 nan 0.000 0.492 86 Q N 2.712 122.359 119.800 -0.255 0.000 2.392 86 Q HA 0.194 4.533 4.340 -0.001 0.000 0.262 86 Q C -2.031 173.792 176.000 -0.295 0.000 1.003 86 Q CA -2.233 53.357 55.803 -0.354 0.000 0.888 86 Q CB 0.371 28.888 28.738 -0.367 0.000 1.260 86 Q HN 0.200 nan 8.270 nan 0.000 0.435 87 P HA -0.012 nan 4.420 nan 0.000 0.269 87 P C 0.267 177.495 177.300 -0.120 0.000 1.215 87 P CA -0.158 62.778 63.100 -0.273 0.000 0.780 87 P CB 0.712 32.216 31.700 -0.325 0.000 0.898 88 N N 0.911 119.562 118.700 -0.083 0.000 2.149 88 N HA -0.125 4.614 4.740 -0.001 0.000 0.188 88 N C 1.476 177.055 175.510 0.114 0.000 1.019 88 N CA 1.633 54.722 53.050 0.066 0.000 0.857 88 N CB -0.905 37.505 38.487 -0.128 0.000 0.997 88 N HN 0.752 nan 8.380 nan 0.000 0.426 89 G N 1.231 110.023 108.800 -0.012 0.000 2.564 89 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.273 89 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.273 89 G C 0.007 174.982 174.900 0.125 0.000 1.242 89 G CA 0.437 45.559 45.100 0.036 0.000 0.951 89 G HN 0.638 nan 8.290 nan 0.000 0.564 90 N N -0.891 117.920 118.700 0.184 0.000 2.418 90 N HA 0.537 5.276 4.740 -0.001 0.000 0.283 90 N C 1.044 176.841 175.510 0.478 0.000 1.267 90 N CA 0.183 53.415 53.050 0.304 0.000 0.975 90 N CB 0.084 38.686 38.487 0.191 0.000 1.167 90 N HN 0.636 nan 8.380 nan 0.000 0.581 91 F N -0.291 119.817 119.950 0.264 0.000 2.202 91 F HA -0.002 4.525 4.527 -0.000 0.000 0.301 91 F C 2.189 177.929 175.800 -0.101 0.000 1.082 91 F CA 1.517 59.473 58.000 -0.073 0.000 1.313 91 F CB -0.853 37.984 39.000 -0.271 0.000 1.024 91 F HN 0.610 nan 8.300 nan 0.000 0.495 92 A N -0.078 122.690 122.820 -0.088 0.000 1.898 92 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 92 A C 2.028 179.527 177.584 -0.143 0.000 1.181 92 A CA 1.817 53.746 52.037 -0.179 0.000 0.620 92 A CB -0.899 18.079 19.000 -0.038 0.000 0.819 92 A HN 0.407 nan 8.150 nan 0.000 0.442 93 D N -0.594 119.796 120.400 -0.016 0.000 2.144 93 D HA -0.090 4.549 4.640 -0.001 0.000 0.199 93 D C 1.823 178.121 176.300 -0.003 0.000 0.984 93 D CA 1.773 55.786 54.000 0.023 0.000 0.834 93 D CB -0.582 40.270 40.800 0.086 0.000 0.955 93 D HN 0.371 nan 8.370 nan 0.000 0.465 94 T N 1.130 115.686 114.554 0.003 0.000 2.904 94 T HA -0.030 4.319 4.350 -0.001 0.000 0.267 94 T C 1.937 176.525 174.700 -0.186 0.000 1.059 94 T CA 0.144 62.240 62.100 -0.008 0.000 1.137 94 T CB 0.173 69.096 68.868 0.090 0.000 0.879 94 T HN 0.061 nan 8.240 nan 0.000 0.467 95 I N 1.621 121.952 120.570 -0.398 0.000 2.315 95 I HA -0.044 4.126 4.170 -0.001 0.000 0.248 95 I C 2.810 178.776 176.117 -0.251 0.000 1.117 95 I CA 0.846 61.900 61.300 -0.409 0.000 1.404 95 I CB -1.476 36.145 38.000 -0.632 0.000 1.071 95 I HN 0.163 nan 8.210 nan 0.000 0.419 96 A N 0.710 123.365 122.820 -0.274 0.000 1.873 96 A HA -0.226 4.093 4.320 -0.001 0.000 0.215 96 A C 2.550 179.794 177.584 -0.566 0.000 1.186 96 A CA 1.621 53.381 52.037 -0.461 0.000 0.616 96 A CB -0.663 18.155 19.000 -0.303 0.000 0.823 96 A HN 0.321 nan 8.150 nan 0.000 0.442 97 R N -0.949 119.432 120.500 -0.198 0.000 2.091 97 R HA -0.226 4.113 4.340 -0.001 0.000 0.238 97 R C 2.385 178.700 176.300 0.026 0.000 1.136 97 R CA 2.033 58.120 56.100 -0.022 0.000 0.959 97 R CB -0.258 30.059 30.300 0.029 0.000 0.856 97 R HN 0.533 nan 8.270 nan 0.000 0.437 98 Q N -0.464 119.349 119.800 0.022 0.000 2.046 98 Q HA -0.201 4.138 4.340 -0.001 0.000 0.200 98 Q C 1.756 177.879 176.000 0.205 0.000 0.975 98 Q CA 1.791 57.666 55.803 0.120 0.000 0.836 98 Q CB -0.576 28.241 28.738 0.131 0.000 0.896 98 Q HN 0.457 nan 8.270 nan 0.000 0.428 99 Y N -0.194 120.100 120.300 -0.010 0.000 2.165 99 Y HA -0.239 4.310 4.550 -0.001 0.000 0.286 99 Y C 1.529 177.580 175.900 0.251 0.000 1.155 99 Y CA 1.549 59.681 58.100 0.054 0.000 1.164 99 Y CB -0.456 37.951 38.460 -0.088 0.000 0.978 99 Y HN 0.153 nan 8.280 nan 0.000 0.513 100 F N -0.765 119.278 119.950 0.155 0.000 2.134 100 F HA -0.148 4.378 4.527 -0.001 0.000 0.299 100 F C 2.372 178.343 175.800 0.284 0.000 1.097 100 F CA 0.942 59.080 58.000 0.231 0.000 1.264 100 F CB -1.361 37.827 39.000 0.313 0.000 1.001 100 F HN 0.148 nan 8.300 nan 0.000 0.479 101 I N 0.110 120.870 120.570 0.317 0.000 2.500 101 I HA -0.165 4.005 4.170 -0.001 0.000 0.252 101 I C 1.876 178.105 176.117 0.187 0.000 1.142 101 I CA 1.295 62.674 61.300 0.131 0.000 1.451 101 I CB -0.576 37.420 38.000 -0.006 0.000 1.093 101 I HN -0.102 nan 8.210 nan 0.000 0.430 102 D N 0.904 121.472 120.400 0.280 0.000 2.117 102 D HA -0.125 4.514 4.640 -0.001 0.000 0.197 102 D C 2.270 178.751 176.300 0.303 0.000 0.987 102 D CA 1.524 55.741 54.000 0.360 0.000 0.829 102 D CB -0.331 40.703 40.800 0.389 0.000 0.961 102 D HN 0.434 nan 8.370 nan 0.000 0.460 103 A N 0.155 123.099 122.820 0.207 0.000 1.933 103 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 103 A C 2.153 179.964 177.584 0.378 0.000 1.175 103 A CA 1.354 53.474 52.037 0.138 0.000 0.628 103 A CB -1.146 17.706 19.000 -0.248 0.000 0.814 103 A HN 0.377 nan 8.150 nan 0.000 0.444 104 W N 0.063 121.553 121.300 0.317 0.000 2.379 104 W HA -0.155 4.504 4.660 -0.001 0.000 0.307 104 W C 2.292 178.814 176.519 0.006 0.000 1.200 104 W CA 2.017 59.462 57.345 0.167 0.000 1.297 104 W CB -0.333 29.064 29.460 -0.104 0.000 1.140 104 W HN 0.489 nan 8.180 nan 0.000 0.507 105 H N -0.702 118.447 119.070 0.130 0.000 2.353 105 H HA -0.138 4.418 4.556 -0.001 0.000 0.300 105 H C 2.345 177.560 175.328 -0.187 0.000 1.090 105 H CA 2.132 58.041 56.048 -0.232 0.000 1.327 105 H CB -0.996 28.882 29.762 0.193 0.000 1.383 105 H HN 0.058 nan 8.280 nan 0.000 0.508 106 V N 0.897 120.917 119.914 0.176 0.000 2.295 106 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 106 V C 2.749 178.863 176.094 0.034 0.000 1.049 106 V CA 1.637 64.019 62.300 0.135 0.000 1.024 106 V CB -1.069 30.835 31.823 0.135 0.000 0.648 106 V HN 0.491 nan 8.190 nan 0.000 0.447 107 A N -0.231 122.581 122.820 -0.013 0.000 1.877 107 A HA -0.192 4.127 4.320 -0.001 0.000 0.216 107 A C 2.158 179.637 177.584 -0.174 0.000 1.186 107 A CA 2.171 54.175 52.037 -0.055 0.000 0.620 107 A CB -0.573 18.430 19.000 0.005 0.000 0.822 107 A HN 0.459 nan 8.150 nan 0.000 0.443 108 L N -1.339 119.630 121.223 -0.422 0.000 1.988 108 L HA -0.054 4.285 4.340 -0.001 0.000 0.207 108 L C 2.166 178.889 176.870 -0.245 0.000 1.071 108 L CA 2.110 56.625 54.840 -0.542 0.000 0.744 108 L CB -0.873 40.508 42.059 -1.130 0.000 0.893 108 L HN 0.307 nan 8.230 nan 0.000 0.433 109 F N -0.023 119.879 119.950 -0.080 0.000 2.216 109 F HA -0.132 4.395 4.527 -0.001 0.000 0.300 109 F C 2.515 178.305 175.800 -0.016 0.000 1.085 109 F CA 1.399 59.386 58.000 -0.023 0.000 1.326 109 F CB -1.910 37.084 39.000 -0.010 0.000 1.027 109 F HN 0.087 nan 8.300 nan 0.000 0.497 110 T N -0.243 114.396 114.554 0.141 0.000 2.803 110 T HA -0.176 4.173 4.350 -0.001 0.000 0.269 110 T C 2.096 176.830 174.700 0.057 0.000 1.052 110 T CA 1.467 63.614 62.100 0.078 0.000 1.136 110 T CB -0.113 68.781 68.868 0.043 0.000 0.864 110 T HN 0.271 nan 8.240 nan 0.000 0.467 111 R N -0.402 120.124 120.500 0.044 0.000 2.146 111 R HA 0.281 4.620 4.340 -0.001 0.000 0.206 111 R C 2.088 178.426 176.300 0.062 0.000 1.049 111 R CA 0.108 56.228 56.100 0.034 0.000 1.029 111 R CB -0.338 29.965 30.300 0.005 0.000 0.949 111 R HN 0.157 nan 8.270 nan 0.000 0.471 112 L N 2.163 123.446 121.223 0.101 0.000 2.362 112 L HA -0.041 4.299 4.340 -0.001 0.000 0.219 112 L C 2.036 178.992 176.870 0.143 0.000 1.134 112 L CA 1.386 56.318 54.840 0.154 0.000 0.807 112 L CB -0.278 41.934 42.059 0.255 0.000 0.927 112 L HN 0.200 nan 8.230 nan 0.000 0.447 113 M N -2.707 116.963 119.600 0.118 0.000 2.700 113 M HA -0.050 4.429 4.480 -0.001 0.000 0.249 113 M C 0.653 176.980 176.300 0.044 0.000 1.082 113 M CA 1.419 56.760 55.300 0.068 0.000 1.077 113 M CB -0.416 32.211 32.600 0.045 0.000 1.477 113 M HN 0.240 nan 8.290 nan 0.000 0.529 114 E N 0.992 121.222 120.200 0.050 0.000 2.558 114 E HA 0.197 4.546 4.350 -0.001 0.000 0.205 114 E C -0.026 176.596 176.600 0.038 0.000 1.006 114 E CA -0.329 56.091 56.400 0.033 0.000 0.961 114 E CB 0.664 30.379 29.700 0.026 0.000 1.044 114 E HN 0.438 nan 8.360 nan 0.000 0.465 115 S N 0.722 116.456 115.700 0.057 0.000 2.568 115 S HA 0.066 4.536 4.470 -0.001 0.000 0.282 115 S C 1.195 175.824 174.600 0.048 0.000 1.338 115 S CA -0.221 58.016 58.200 0.062 0.000 1.045 115 S CB 0.861 64.124 63.200 0.106 0.000 0.873 115 S HN 0.243 nan 8.310 nan 0.000 0.516 116 R N 1.314 121.839 120.500 0.043 0.000 2.189 116 R HA -0.022 4.317 4.340 -0.001 0.000 0.223 116 R C 0.362 176.694 176.300 0.053 0.000 1.092 116 R CA 0.822 56.944 56.100 0.037 0.000 0.989 116 R CB -0.100 30.217 30.300 0.028 0.000 0.876 116 R HN 0.684 nan 8.270 nan 0.000 0.457 117 D N 1.034 121.483 120.400 0.081 0.000 2.336 117 D HA 0.021 4.660 4.640 -0.001 0.000 0.249 117 D C -1.570 174.760 176.300 0.051 0.000 1.213 117 D CA -1.892 52.171 54.000 0.105 0.000 0.870 117 D CB 1.535 42.447 40.800 0.186 0.000 1.076 117 D HN 0.000 nan 8.370 nan 0.000 0.483 118 P HA -0.190 nan 4.420 nan 0.000 0.215 118 P C 0.985 178.225 177.300 -0.101 0.000 1.153 118 P CA 1.237 64.317 63.100 -0.034 0.000 0.853 118 P CB 0.556 32.237 31.700 -0.032 0.000 0.788 119 Q N -0.211 119.469 119.800 -0.200 0.000 2.079 119 Q HA -0.036 4.304 4.340 -0.001 0.000 0.200 119 Q C 2.501 178.338 176.000 -0.271 0.000 0.974 119 Q CA 1.203 56.765 55.803 -0.402 0.000 0.840 119 Q CB -1.014 27.103 28.738 -1.035 0.000 0.898 119 Q HN 0.252 nan 8.270 nan 0.000 0.430 120 L N -0.281 120.896 121.223 -0.077 0.000 2.093 120 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 120 L C 2.281 179.194 176.870 0.072 0.000 1.085 120 L CA 0.935 55.849 54.840 0.123 0.000 0.755 120 L CB -0.637 41.603 42.059 0.302 0.000 0.904 120 L HN 0.249 nan 8.230 nan 0.000 0.435 121 A N 0.128 122.965 122.820 0.028 0.000 1.898 121 A HA -0.121 4.198 4.320 -0.001 0.000 0.216 121 A C 2.533 180.093 177.584 -0.041 0.000 1.181 121 A CA 1.624 53.670 52.037 0.015 0.000 0.620 121 A CB -0.550 18.455 19.000 0.008 0.000 0.819 121 A HN 0.386 nan 8.150 nan 0.000 0.442 122 A N 0.109 122.876 122.820 -0.088 0.000 1.855 122 A HA -0.058 4.262 4.320 -0.001 0.000 0.215 122 A C 2.120 179.598 177.584 -0.176 0.000 1.191 122 A CA 1.472 53.435 52.037 -0.124 0.000 0.613 122 A CB -0.652 18.262 19.000 -0.142 0.000 0.829 122 A HN 0.474 nan 8.150 nan 0.000 0.442 123 I N 0.026 120.454 120.570 -0.236 0.000 2.163 123 I HA -0.259 3.910 4.170 -0.001 0.000 0.243 123 I C 2.646 178.535 176.117 -0.379 0.000 1.085 123 I CA 1.630 62.703 61.300 -0.377 0.000 1.347 123 I CB -0.354 37.290 38.000 -0.594 0.000 1.044 123 I HN 0.236 nan 8.210 nan 0.000 0.408 124 S N 0.707 116.273 115.700 -0.224 0.000 2.383 124 S HA -0.117 4.353 4.470 -0.001 0.000 0.227 124 S C 2.246 176.731 174.600 -0.192 0.000 1.026 124 S CA 1.183 59.254 58.200 -0.214 0.000 0.981 124 S CB -0.323 62.947 63.200 0.117 0.000 0.818 124 S HN 0.547 nan 8.310 nan 0.000 0.472 125 A N 1.726 124.472 122.820 -0.124 0.000 1.972 125 A HA -0.105 4.215 4.320 -0.001 0.000 0.219 125 A C 2.094 179.603 177.584 -0.125 0.000 1.169 125 A CA 1.239 53.221 52.037 -0.091 0.000 0.635 125 A CB -0.217 18.740 19.000 -0.071 0.000 0.810 125 A HN 0.220 nan 8.150 nan 0.000 0.446 126 K N -0.474 119.818 120.400 -0.180 0.000 2.098 126 K HA 0.180 4.499 4.320 -0.001 0.000 0.203 126 K C 2.283 178.751 176.600 -0.220 0.000 1.051 126 K CA 1.111 57.295 56.287 -0.172 0.000 0.957 126 K CB -0.752 31.641 32.500 -0.178 0.000 0.738 126 K HN 0.397 nan 8.250 nan 0.000 0.447 127 A N 1.669 124.260 122.820 -0.380 0.000 1.902 127 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 127 A C 2.174 179.555 177.584 -0.338 0.000 1.181 127 A CA 1.341 53.058 52.037 -0.533 0.000 0.623 127 A CB -0.549 17.721 19.000 -1.218 0.000 0.818 127 A HN 0.240 nan 8.150 nan 0.000 0.443 128 I N -0.052 120.389 120.570 -0.215 0.000 2.264 128 I HA -0.241 3.929 4.170 -0.001 0.000 0.248 128 I C 2.081 178.182 176.117 -0.027 0.000 1.111 128 I CA 1.801 63.114 61.300 0.022 0.000 1.382 128 I CB -0.316 37.723 38.000 0.066 0.000 1.060 128 I HN 0.291 nan 8.210 nan 0.000 0.418 129 K N 0.273 120.633 120.400 -0.067 0.000 2.026 129 K HA -0.183 4.137 4.320 -0.001 0.000 0.208 129 K C 1.989 178.564 176.600 -0.042 0.000 1.048 129 K CA 1.966 58.215 56.287 -0.062 0.000 0.929 129 K CB -0.283 32.203 32.500 -0.023 0.000 0.713 129 K HN 0.487 nan 8.250 nan 0.000 0.439 130 E N 0.749 120.916 120.200 -0.055 0.000 2.072 130 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 130 E C 2.145 178.480 176.600 -0.441 0.000 0.985 130 E CA 0.960 57.286 56.400 -0.123 0.000 0.801 130 E CB -0.173 29.435 29.700 -0.153 0.000 0.750 130 E HN 0.320 nan 8.360 nan 0.000 0.452 131 A N 1.908 124.564 122.820 -0.274 0.000 1.948 131 A HA -0.235 4.084 4.320 -0.001 0.000 0.220 131 A C 2.089 179.684 177.584 0.018 0.000 1.177 131 A CA 1.382 53.368 52.037 -0.085 0.000 0.636 131 A CB -0.467 18.679 19.000 0.243 0.000 0.815 131 A HN 0.094 nan 8.150 nan 0.000 0.449 132 R N -1.982 118.498 120.500 -0.032 0.000 2.081 132 R HA -0.154 4.186 4.340 -0.001 0.000 0.235 132 R C 1.984 178.281 176.300 -0.005 0.000 1.131 132 R CA 1.697 57.769 56.100 -0.047 0.000 0.960 132 R CB -0.540 29.650 30.300 -0.184 0.000 0.856 132 R HN 0.657 nan 8.270 nan 0.000 0.436 133 Y N 0.361 120.692 120.300 0.052 0.000 2.200 133 Y HA -0.168 4.381 4.550 -0.000 0.000 0.290 133 Y C 2.302 178.379 175.900 0.295 0.000 1.137 133 Y CA 1.245 59.427 58.100 0.138 0.000 1.163 133 Y CB -0.675 37.847 38.460 0.103 0.000 0.988 133 Y HN 0.257 nan 8.280 nan 0.000 0.518 134 H N -1.553 117.731 119.070 0.356 0.000 2.319 134 H HA -0.197 4.358 4.556 -0.001 0.000 0.299 134 H C 2.134 177.695 175.328 0.388 0.000 1.092 134 H CA 1.022 57.277 56.048 0.344 0.000 1.302 134 H CB -0.302 29.648 29.762 0.312 0.000 1.373 134 H HN 0.194 nan 8.280 nan 0.000 0.497 135 L N 1.447 122.937 121.223 0.445 0.000 2.012 135 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 135 L C 2.508 179.578 176.870 0.334 0.000 1.073 135 L CA 1.579 56.643 54.840 0.373 0.000 0.748 135 L CB -0.621 41.601 42.059 0.272 0.000 0.891 135 L HN 0.089 nan 8.230 nan 0.000 0.431 136 R N -1.573 119.100 120.500 0.288 0.000 2.083 136 R HA -0.261 4.079 4.340 -0.001 0.000 0.237 136 R C 2.375 178.828 176.300 0.255 0.000 1.137 136 R CA 2.117 58.354 56.100 0.229 0.000 0.951 136 R CB -0.621 29.810 30.300 0.219 0.000 0.851 136 R HN 0.436 nan 8.270 nan 0.000 0.434 137 F N 1.302 121.386 119.950 0.223 0.000 2.051 137 F HA -0.241 4.286 4.527 -0.001 0.000 0.296 137 F C 2.545 178.501 175.800 0.259 0.000 1.122 137 F CA 2.161 60.308 58.000 0.245 0.000 1.201 137 F CB -0.661 38.508 39.000 0.282 0.000 0.978 137 F HN 0.135 nan 8.300 nan 0.000 0.472 138 S N 0.548 116.414 115.700 0.278 0.000 2.356 138 S HA -0.279 4.191 4.470 -0.001 0.000 0.223 138 S C 2.221 176.770 174.600 -0.084 0.000 1.032 138 S CA 1.255 59.512 58.200 0.094 0.000 1.005 138 S CB -0.931 62.461 63.200 0.319 0.000 0.867 138 S HN 0.564 nan 8.310 nan 0.000 0.449 139 R N 1.702 122.192 120.500 -0.016 0.000 2.096 139 R HA -0.004 4.336 4.340 -0.001 0.000 0.235 139 R C 2.482 178.633 176.300 -0.247 0.000 1.127 139 R CA 1.417 57.347 56.100 -0.283 0.000 0.968 139 R CB -1.089 29.212 30.300 0.002 0.000 0.861 139 R HN 0.520 nan 8.270 nan 0.000 0.440 140 G N -0.172 108.522 108.800 -0.175 0.000 2.421 140 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.216 140 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.216 140 G C 0.955 175.617 174.900 -0.397 0.000 1.171 140 G CA 0.690 45.628 45.100 -0.271 0.000 0.775 140 G HN 0.473 nan 8.290 nan 0.000 0.543 141 W N 0.024 121.113 121.300 -0.351 0.000 2.436 141 W HA 0.152 4.811 4.660 -0.001 0.000 0.284 141 W C 2.380 178.715 176.519 -0.308 0.000 1.225 141 W CA 0.252 57.393 57.345 -0.341 0.000 1.271 141 W CB -0.115 29.036 29.460 -0.516 0.000 1.114 141 W HN 0.215 nan 8.180 nan 0.000 0.559 142 L N 0.839 121.961 121.223 -0.167 0.000 1.994 142 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 142 L C 2.417 179.184 176.870 -0.172 0.000 1.071 142 L CA 2.184 56.883 54.840 -0.235 0.000 0.745 142 L CB -1.147 40.618 42.059 -0.489 0.000 0.892 142 L HN -0.065 nan 8.230 nan 0.000 0.431 143 E N 0.236 120.316 120.200 -0.199 0.000 2.077 143 E HA -0.305 4.044 4.350 -0.001 0.000 0.193 143 E C 2.442 178.969 176.600 -0.121 0.000 0.989 143 E CA 1.592 57.902 56.400 -0.151 0.000 0.800 143 E CB -0.206 29.401 29.700 -0.156 0.000 0.746 143 E HN 0.581 nan 8.360 nan 0.000 0.452 144 R N -0.046 120.362 120.500 -0.154 0.000 2.075 144 R HA -0.048 4.292 4.340 -0.001 0.000 0.232 144 R C 2.722 179.025 176.300 0.004 0.000 1.126 144 R CA 1.180 57.198 56.100 -0.137 0.000 0.963 144 R CB -0.151 29.932 30.300 -0.361 0.000 0.858 144 R HN 0.200 nan 8.270 nan 0.000 0.435 145 L N -0.723 120.549 121.223 0.082 0.000 2.131 145 L HA 0.055 4.395 4.340 -0.001 0.000 0.206 145 L C 2.525 179.415 176.870 0.033 0.000 1.087 145 L CA 1.048 55.953 54.840 0.108 0.000 0.767 145 L CB -0.533 41.598 42.059 0.119 0.000 0.917 145 L HN 0.429 nan 8.230 nan 0.000 0.441 146 G N -0.008 108.787 108.800 -0.009 0.000 2.418 146 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.217 146 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.217 146 G C 1.258 176.148 174.900 -0.017 0.000 1.158 146 G CA 0.546 45.633 45.100 -0.021 0.000 0.771 146 G HN 0.312 nan 8.290 nan 0.000 0.545 147 N N 1.128 119.813 118.700 -0.024 0.000 2.322 147 N HA 0.095 4.834 4.740 -0.001 0.000 0.194 147 N C 1.481 176.985 175.510 -0.011 0.000 1.126 147 N CA 0.530 53.566 53.050 -0.023 0.000 0.845 147 N CB 0.605 39.070 38.487 -0.037 0.000 0.976 147 N HN 0.318 nan 8.380 nan 0.000 0.475 148 G N 0.244 109.048 108.800 0.006 0.000 3.229 148 G HA2 0.053 4.012 3.960 -0.001 0.000 0.165 148 G HA3 0.053 4.012 3.960 -0.001 0.000 0.165 148 G C 0.307 175.221 174.900 0.022 0.000 1.753 148 G CA -0.023 45.090 45.100 0.021 0.000 1.054 148 G HN 0.069 nan 8.290 nan 0.000 0.544 149 T N 0.515 115.090 114.554 0.035 0.000 2.734 149 T HA 0.131 4.480 4.350 -0.001 0.000 0.314 149 T C 0.971 175.685 174.700 0.023 0.000 1.057 149 T CA 0.472 62.590 62.100 0.030 0.000 1.047 149 T CB 0.625 69.516 68.868 0.039 0.000 0.991 149 T HN 0.322 nan 8.240 nan 0.000 0.540 150 D N 0.221 120.632 120.400 0.019 0.000 2.183 150 D HA -0.048 4.591 4.640 -0.001 0.000 0.203 150 D C 2.075 178.386 176.300 0.019 0.000 0.969 150 D CA 0.554 54.562 54.000 0.014 0.000 0.842 150 D CB -0.164 40.643 40.800 0.011 0.000 0.957 150 D HN 0.225 nan 8.370 nan 0.000 0.484 151 V N 0.022 119.950 119.914 0.025 0.000 2.548 151 V HA -0.135 3.985 4.120 -0.001 0.000 0.249 151 V C 2.268 178.384 176.094 0.037 0.000 1.055 151 V CA 1.257 63.574 62.300 0.029 0.000 1.065 151 V CB -0.238 31.605 31.823 0.033 0.000 0.681 151 V HN 0.138 nan 8.190 nan 0.000 0.462 152 S N 0.852 116.577 115.700 0.042 0.000 2.345 152 S HA -0.071 4.398 4.470 -0.001 0.000 0.219 152 S C 2.124 176.745 174.600 0.036 0.000 1.031 152 S CA 1.356 59.588 58.200 0.053 0.000 0.984 152 S CB -0.645 62.597 63.200 0.069 0.000 0.874 152 S HN 0.648 nan 8.310 nan 0.000 0.451 153 G N 0.729 109.543 108.800 0.024 0.000 2.448 153 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.219 153 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.219 153 G C 1.274 176.179 174.900 0.009 0.000 1.127 153 G CA 0.760 45.866 45.100 0.010 0.000 0.766 153 G HN 0.496 nan 8.290 nan 0.000 0.552 154 Q N -0.188 119.621 119.800 0.015 0.000 2.083 154 Q HA -0.040 4.300 4.340 -0.001 0.000 0.198 154 Q C 2.347 178.361 176.000 0.022 0.000 0.969 154 Q CA 0.801 56.613 55.803 0.015 0.000 0.838 154 Q CB -0.025 28.723 28.738 0.018 0.000 0.900 154 Q HN 0.186 nan 8.270 nan 0.000 0.436 155 K N 0.191 120.609 120.400 0.029 0.000 2.148 155 K HA -0.113 4.206 4.320 -0.001 0.000 0.204 155 K C 1.892 178.508 176.600 0.026 0.000 1.050 155 K CA 0.844 57.153 56.287 0.035 0.000 0.942 155 K CB -0.198 32.331 32.500 0.047 0.000 0.724 155 K HN 0.241 nan 8.250 nan 0.000 0.446 156 M N 1.237 120.845 119.600 0.014 0.000 2.200 156 M HA -0.132 4.347 4.480 -0.001 0.000 0.265 156 M C 2.112 178.419 176.300 0.012 0.000 1.066 156 M CA 1.590 56.887 55.300 -0.004 0.000 1.127 156 M CB -0.234 32.356 32.600 -0.018 0.000 1.379 156 M HN -0.013 nan 8.290 nan 0.000 0.420 157 Q N 0.001 119.809 119.800 0.013 0.000 2.079 157 Q HA -0.167 4.172 4.340 -0.001 0.000 0.200 157 Q C 1.984 178.006 176.000 0.037 0.000 0.974 157 Q CA 1.987 57.799 55.803 0.014 0.000 0.840 157 Q CB -0.268 28.468 28.738 -0.003 0.000 0.898 157 Q HN 0.677 nan 8.270 nan 0.000 0.430 158 Q N -0.904 118.921 119.800 0.041 0.000 2.167 158 Q HA -0.069 4.270 4.340 -0.001 0.000 0.202 158 Q C 1.942 177.996 176.000 0.090 0.000 0.970 158 Q CA 1.256 57.094 55.803 0.058 0.000 0.855 158 Q CB -0.187 28.581 28.738 0.050 0.000 0.911 158 Q HN 0.510 nan 8.270 nan 0.000 0.438 159 A N 0.726 123.595 122.820 0.081 0.000 1.873 159 A HA -0.158 4.161 4.320 -0.001 0.000 0.215 159 A C 1.995 179.686 177.584 0.179 0.000 1.186 159 A CA 1.030 53.124 52.037 0.096 0.000 0.616 159 A CB -0.552 18.464 19.000 0.027 0.000 0.823 159 A HN 0.299 nan 8.150 nan 0.000 0.442 160 I N 0.168 120.853 120.570 0.192 0.000 2.179 160 I HA -0.286 3.883 4.170 -0.001 0.000 0.242 160 I C 2.188 178.560 176.117 0.424 0.000 1.088 160 I CA 1.341 62.877 61.300 0.393 0.000 1.357 160 I CB -0.543 37.626 38.000 0.281 0.000 1.051 160 I HN 0.305 nan 8.210 nan 0.000 0.409 161 N N 1.608 120.438 118.700 0.217 0.000 2.043 161 N HA -0.222 4.518 4.740 -0.001 0.000 0.193 161 N C 1.730 177.384 175.510 0.240 0.000 1.037 161 N CA 1.691 54.841 53.050 0.167 0.000 0.851 161 N CB -0.478 38.054 38.487 0.075 0.000 1.027 161 N HN 0.500 nan 8.380 nan 0.000 0.422 162 K N 0.697 121.231 120.400 0.224 0.000 2.283 162 K HA -0.001 4.319 4.320 -0.001 0.000 0.202 162 K C 1.462 178.255 176.600 0.321 0.000 1.048 162 K CA 0.959 57.382 56.287 0.226 0.000 0.948 162 K CB -0.131 32.482 32.500 0.188 0.000 0.742 162 K HN 0.161 nan 8.250 nan 0.000 0.458 163 L N -0.401 121.084 121.223 0.436 0.000 2.607 163 L HA 0.125 4.465 4.340 -0.001 0.000 0.228 163 L C 1.959 179.145 176.870 0.527 0.000 1.123 163 L CA -0.424 54.764 54.840 0.580 0.000 0.890 163 L CB -0.245 42.163 42.059 0.582 0.000 1.103 163 L HN 0.359 nan 8.230 nan 0.000 0.468 164 W N 2.745 124.189 121.300 0.239 0.000 2.392 164 W HA -0.190 4.470 4.660 -0.001 0.000 0.279 164 W C 2.197 178.690 176.519 -0.043 0.000 1.225 164 W CA 1.411 58.804 57.345 0.079 0.000 1.233 164 W CB 0.072 29.569 29.460 0.061 0.000 1.122 164 W HN 0.306 nan 8.180 nan 0.000 0.561 165 R N -0.605 119.874 120.500 -0.035 0.000 2.357 165 R HA -0.125 4.215 4.340 -0.001 0.000 0.202 165 R C 0.738 176.717 176.300 -0.534 0.000 1.047 165 R CA 1.013 56.938 56.100 -0.292 0.000 1.034 165 R CB -1.054 28.988 30.300 -0.430 0.000 0.875 165 R HN 0.086 nan 8.270 nan 0.000 0.473 166 F N 0.634 120.539 119.950 -0.075 0.000 2.706 166 F HA 0.188 4.715 4.527 -0.001 0.000 0.313 166 F C 1.843 177.433 175.800 -0.350 0.000 1.096 166 F CA 0.217 58.135 58.000 -0.137 0.000 1.219 166 F CB 0.849 39.819 39.000 -0.049 0.000 1.051 166 F HN 0.070 nan 8.300 nan 0.000 0.568 167 T N -2.979 111.313 114.554 -0.436 0.000 3.009 167 T HA 0.136 4.486 4.350 -0.001 0.000 0.258 167 T C 2.262 176.500 174.700 -0.770 0.000 1.063 167 T CA 0.844 62.490 62.100 -0.756 0.000 1.139 167 T CB -0.348 67.801 68.868 -1.199 0.000 0.890 167 T HN 0.077 nan 8.240 nan 0.000 0.471 168 A N 2.094 124.488 122.820 -0.711 0.000 1.933 168 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 168 A C 2.299 179.489 177.584 -0.657 0.000 1.175 168 A CA 1.800 53.373 52.037 -0.773 0.000 0.628 168 A CB -0.913 17.153 19.000 -1.556 0.000 0.814 168 A HN 0.693 nan 8.150 nan 0.000 0.444 169 E N -0.425 119.460 120.200 -0.525 0.000 2.219 169 E HA -0.210 4.139 4.350 -0.001 0.000 0.198 169 E C 1.387 177.687 176.600 -0.500 0.000 0.998 169 E CA 1.098 57.310 56.400 -0.312 0.000 0.818 169 E CB -0.174 29.427 29.700 -0.164 0.000 0.741 169 E HN 0.432 nan 8.360 nan 0.000 0.477 170 L N -0.225 120.467 121.223 -0.885 0.000 2.362 170 L HA -0.100 4.240 4.340 -0.001 0.000 0.219 170 L C 1.146 177.318 176.870 -1.163 0.000 1.134 170 L CA 1.307 55.349 54.840 -1.329 0.000 0.807 170 L CB -0.238 40.566 42.059 -2.092 0.000 0.927 170 L HN 0.207 nan 8.230 nan 0.000 0.447 171 F N -2.243 117.540 119.950 -0.279 0.000 2.661 171 F HA 0.263 4.789 4.527 -0.001 0.000 0.306 171 F C 0.503 176.250 175.800 -0.088 0.000 1.094 171 F CA -1.180 56.731 58.000 -0.149 0.000 1.254 171 F CB -0.137 38.729 39.000 -0.224 0.000 1.040 171 F HN -0.125 nan 8.300 nan 0.000 0.562 172 D N 1.258 121.653 120.400 -0.008 0.000 2.210 172 D HA 0.536 5.176 4.640 -0.001 0.000 0.249 172 D C -0.061 176.262 176.300 0.038 0.000 1.062 172 D CA 0.083 54.104 54.000 0.035 0.000 0.891 172 D CB 1.962 42.789 40.800 0.045 0.000 1.186 172 D HN 0.085 nan 8.370 nan 0.000 0.432 173 A N 2.046 124.897 122.820 0.052 0.000 2.317 173 A HA 0.530 4.849 4.320 -0.001 0.000 0.327 173 A C -0.223 177.386 177.584 0.042 0.000 1.178 173 A CA -0.718 51.351 52.037 0.054 0.000 0.817 173 A CB 0.958 19.991 19.000 0.055 0.000 1.189 173 A HN 0.561 nan 8.150 nan 0.000 0.489 174 D N 1.175 121.601 120.400 0.043 0.000 2.588 174 D HA 0.325 4.965 4.640 -0.001 0.000 0.268 174 D C 0.452 176.770 176.300 0.029 0.000 1.176 174 D CA -0.464 53.554 54.000 0.032 0.000 1.080 174 D CB 0.048 40.864 40.800 0.027 0.000 1.186 174 D HN 0.337 nan 8.370 nan 0.000 0.619 175 E N -0.368 119.845 120.200 0.022 0.000 2.097 175 E HA -0.093 4.256 4.350 -0.001 0.000 0.196 175 E C 1.882 178.493 176.600 0.018 0.000 1.000 175 E CA 1.196 57.607 56.400 0.017 0.000 0.804 175 E CB -0.331 29.377 29.700 0.013 0.000 0.740 175 E HN 0.452 nan 8.360 nan 0.000 0.454 176 I N 1.031 121.618 120.570 0.028 0.000 2.252 176 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 176 I C 1.653 177.776 176.117 0.010 0.000 1.102 176 I CA 1.064 62.383 61.300 0.030 0.000 1.385 176 I CB -0.258 37.783 38.000 0.068 0.000 1.064 176 I HN 0.086 nan 8.210 nan 0.000 0.414 177 D N 1.117 121.545 120.400 0.046 0.000 2.092 177 D HA -0.163 4.477 4.640 -0.001 0.000 0.193 177 D C 2.279 178.566 176.300 -0.021 0.000 0.994 177 D CA 1.510 55.528 54.000 0.030 0.000 0.828 177 D CB -0.201 40.651 40.800 0.087 0.000 0.963 177 D HN 0.329 nan 8.370 nan 0.000 0.450 178 I N 1.387 121.958 120.570 0.001 0.000 2.142 178 I HA -0.269 3.901 4.170 -0.001 0.000 0.240 178 I C 2.618 178.724 176.117 -0.018 0.000 1.078 178 I CA 1.139 62.436 61.300 -0.005 0.000 1.343 178 I CB -0.279 37.725 38.000 0.006 0.000 1.046 178 I HN -0.081 nan 8.210 nan 0.000 0.405 179 A N 0.979 123.791 122.820 -0.014 0.000 1.858 179 A HA -0.170 4.149 4.320 -0.001 0.000 0.216 179 A C 2.298 179.867 177.584 -0.025 0.000 1.190 179 A CA 1.512 53.544 52.037 -0.009 0.000 0.617 179 A CB -0.951 18.053 19.000 0.008 0.000 0.827 179 A HN 0.392 nan 8.150 nan 0.000 0.443 180 L N 0.500 121.682 121.223 -0.068 0.000 2.141 180 L HA -0.157 4.183 4.340 -0.001 0.000 0.209 180 L C 2.951 179.743 176.870 -0.130 0.000 1.094 180 L CA 1.485 56.252 54.840 -0.121 0.000 0.763 180 L CB -0.458 41.420 42.059 -0.303 0.000 0.908 180 L HN 0.639 nan 8.230 nan 0.000 0.437 181 S N -0.881 114.749 115.700 -0.116 0.000 2.406 181 S HA -0.143 4.326 4.470 -0.001 0.000 0.228 181 S C 1.649 176.223 174.600 -0.043 0.000 1.020 181 S CA 0.647 58.800 58.200 -0.079 0.000 0.965 181 S CB -0.251 62.919 63.200 -0.051 0.000 0.798 181 S HN 0.459 nan 8.310 nan 0.000 0.488 182 E N 1.361 121.541 120.200 -0.034 0.000 2.204 182 E HA -0.088 4.261 4.350 -0.001 0.000 0.194 182 E C 1.616 178.201 176.600 -0.024 0.000 0.989 182 E CA 1.090 57.476 56.400 -0.023 0.000 0.824 182 E CB -0.132 29.558 29.700 -0.017 0.000 0.756 182 E HN 0.720 nan 8.360 nan 0.000 0.477 183 E N -0.423 119.761 120.200 -0.028 0.000 2.489 183 E HA 0.042 4.392 4.350 -0.001 0.000 0.193 183 E C 0.881 177.468 176.600 -0.021 0.000 1.057 183 E CA 0.236 56.620 56.400 -0.028 0.000 0.866 183 E CB 0.438 30.124 29.700 -0.023 0.000 0.916 183 E HN 0.348 nan 8.360 nan 0.000 0.500 184 G N 1.090 109.876 108.800 -0.023 0.000 2.155 184 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.257 184 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.257 184 G C 0.775 175.671 174.900 -0.008 0.000 0.983 184 G CA 0.579 45.671 45.100 -0.014 0.000 0.676 184 G HN 0.343 nan 8.290 nan 0.000 0.528 185 I N 0.114 120.670 120.570 -0.024 0.000 2.556 185 I HA 0.390 4.559 4.170 -0.001 0.000 0.251 185 I C 1.824 177.898 176.117 -0.071 0.000 1.105 185 I CA 1.004 62.295 61.300 -0.014 0.000 1.436 185 I CB -0.059 37.945 38.000 0.008 0.000 1.139 185 I HN 0.387 nan 8.210 nan 0.000 0.438 186 A N 0.570 123.260 122.820 -0.215 0.000 2.288 186 A HA 0.667 4.986 4.320 -0.001 0.000 0.328 186 A C -0.628 176.897 177.584 -0.099 0.000 1.123 186 A CA -0.342 51.491 52.037 -0.339 0.000 0.861 186 A CB 1.126 19.507 19.000 -1.032 0.000 1.272 186 A HN -0.079 nan 8.150 nan 0.000 0.490 187 V N 1.717 121.650 119.914 0.031 0.000 2.439 187 V HA 0.206 4.326 4.120 -0.001 0.000 0.282 187 V C -0.269 175.855 176.094 0.050 0.000 1.039 187 V CA -0.438 61.884 62.300 0.036 0.000 0.913 187 V CB 1.421 33.258 31.823 0.023 0.000 0.983 187 V HN 0.915 nan 8.190 nan 0.000 0.460 188 D N 7.005 127.422 120.400 0.028 0.000 2.346 188 D HA 0.179 4.819 4.640 -0.001 0.000 0.260 188 D C -1.551 174.794 176.300 0.074 0.000 1.252 188 D CA -1.900 52.127 54.000 0.046 0.000 0.895 188 D CB 1.845 42.661 40.800 0.028 0.000 1.097 188 D HN 0.195 nan 8.370 nan 0.000 0.489 189 P HA -0.170 nan 4.420 nan 0.000 0.216 189 P C 1.113 178.542 177.300 0.216 0.000 1.154 189 P CA 1.358 64.556 63.100 0.164 0.000 0.865 189 P CB 0.181 31.971 31.700 0.151 0.000 0.789 190 R N -0.838 119.749 120.500 0.146 0.000 2.127 190 R HA -0.098 4.242 4.340 -0.001 0.000 0.238 190 R C 2.055 178.403 176.300 0.081 0.000 1.134 190 R CA 1.925 58.097 56.100 0.121 0.000 0.975 190 R CB -1.392 28.948 30.300 0.066 0.000 0.865 190 R HN 0.361 nan 8.270 nan 0.000 0.447 191 T N -1.835 112.761 114.554 0.070 0.000 3.148 191 T HA 0.115 4.465 4.350 -0.001 0.000 0.253 191 T C 1.590 176.315 174.700 0.041 0.000 1.134 191 T CA 0.374 62.495 62.100 0.034 0.000 1.051 191 T CB 0.033 68.914 68.868 0.021 0.000 0.959 191 T HN 0.131 nan 8.240 nan 0.000 0.525 192 L N -0.484 120.808 121.223 0.115 0.000 2.477 192 L HA 0.379 4.719 4.340 -0.001 0.000 0.220 192 L C 2.818 179.766 176.870 0.130 0.000 1.106 192 L CA -0.139 54.793 54.840 0.153 0.000 0.851 192 L CB -0.251 41.928 42.059 0.200 0.000 0.994 192 L HN 0.144 nan 8.230 nan 0.000 0.462 193 R N 1.458 121.873 120.500 -0.143 0.000 2.083 193 R HA -0.167 4.173 4.340 -0.001 0.000 0.237 193 R C 2.252 178.369 176.300 -0.306 0.000 1.137 193 R CA 1.888 57.557 56.100 -0.719 0.000 0.951 193 R CB -0.578 29.262 30.300 -0.766 0.000 0.851 193 R HN 0.295 nan 8.270 nan 0.000 0.434 194 A N 0.234 122.953 122.820 -0.169 0.000 1.859 194 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 194 A C 2.428 179.962 177.584 -0.083 0.000 1.198 194 A CA 2.240 54.203 52.037 -0.124 0.000 0.629 194 A CB -1.357 17.596 19.000 -0.077 0.000 0.830 194 A HN 0.522 nan 8.150 nan 0.000 0.446 195 A N -1.963 120.846 122.820 -0.018 0.000 1.902 195 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 195 A C 2.014 179.627 177.584 0.049 0.000 1.181 195 A CA 1.637 53.682 52.037 0.014 0.000 0.623 195 A CB -0.966 18.057 19.000 0.038 0.000 0.818 195 A HN 0.853 nan 8.150 nan 0.000 0.443 196 W N 0.826 122.076 121.300 -0.082 0.000 2.335 196 W HA -0.179 4.481 4.660 -0.001 0.000 0.311 196 W C 2.111 178.545 176.519 -0.142 0.000 1.213 196 W CA 2.060 59.386 57.345 -0.031 0.000 1.274 196 W CB -0.125 29.411 29.460 0.127 0.000 1.148 196 W HN 0.473 nan 8.180 nan 0.000 0.498 197 E N -0.275 119.863 120.200 -0.105 0.000 2.110 197 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 197 E C 2.297 178.600 176.600 -0.495 0.000 0.988 197 E CA 1.240 57.269 56.400 -0.618 0.000 0.804 197 E CB -0.550 28.644 29.700 -0.843 0.000 0.745 197 E HN 0.329 nan 8.360 nan 0.000 0.458 198 A N 1.370 124.037 122.820 -0.255 0.000 1.908 198 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 198 A C 2.050 179.594 177.584 -0.068 0.000 1.181 198 A CA 1.945 53.907 52.037 -0.125 0.000 0.627 198 A CB -0.382 18.574 19.000 -0.073 0.000 0.818 198 A HN 0.186 nan 8.150 nan 0.000 0.445 199 E N -0.126 120.011 120.200 -0.106 0.000 2.005 199 E HA -0.082 4.268 4.350 -0.001 0.000 0.191 199 E C 1.834 178.423 176.600 -0.019 0.000 0.987 199 E CA 1.693 58.054 56.400 -0.064 0.000 0.814 199 E CB -0.686 28.941 29.700 -0.122 0.000 0.772 199 E HN 0.160 nan 8.360 nan 0.000 0.453 200 V N 0.754 120.510 119.914 -0.263 0.000 2.392 200 V HA -0.233 3.886 4.120 -0.001 0.000 0.249 200 V C 2.297 178.594 176.094 0.338 0.000 1.059 200 V CA 1.885 64.119 62.300 -0.109 0.000 1.051 200 V CB -0.717 30.636 31.823 -0.783 0.000 0.658 200 V HN 0.237 nan 8.190 nan 0.000 0.455 201 F N 0.717 120.647 119.950 -0.032 0.000 2.146 201 F HA -0.009 4.518 4.527 -0.001 0.000 0.298 201 F C 2.421 178.246 175.800 0.042 0.000 1.096 201 F CA 0.751 58.772 58.000 0.035 0.000 1.275 201 F CB -1.422 37.594 39.000 0.026 0.000 1.008 201 F HN 0.111 nan 8.300 nan 0.000 0.480 202 A N 0.290 123.252 122.820 0.237 0.000 1.877 202 A HA -0.042 4.278 4.320 -0.001 0.000 0.216 202 A C 2.635 180.291 177.584 0.120 0.000 1.186 202 A CA 1.822 53.942 52.037 0.139 0.000 0.620 202 A CB -1.553 17.506 19.000 0.098 0.000 0.822 202 A HN 0.382 nan 8.150 nan 0.000 0.443 203 G N 0.036 108.942 108.800 0.177 0.000 2.446 203 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.217 203 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.217 203 G C 1.537 176.462 174.900 0.042 0.000 1.168 203 G CA 1.196 46.364 45.100 0.114 0.000 0.771 203 G HN 0.477 nan 8.290 nan 0.000 0.551 204 I N 0.905 121.549 120.570 0.123 0.000 2.226 204 I HA -0.167 4.003 4.170 -0.001 0.000 0.245 204 I C 2.457 178.573 176.117 -0.002 0.000 1.100 204 I CA 0.887 62.221 61.300 0.057 0.000 1.374 204 I CB -0.197 37.846 38.000 0.072 0.000 1.057 204 I HN 0.124 nan 8.210 nan 0.000 0.413 205 N N 0.517 119.223 118.700 0.009 0.000 2.216 205 N HA -0.197 4.543 4.740 -0.001 0.000 0.183 205 N C 1.754 177.258 175.510 -0.010 0.000 1.017 205 N CA 0.996 54.040 53.050 -0.010 0.000 0.861 205 N CB -0.216 38.274 38.487 0.004 0.000 0.986 205 N HN 0.466 nan 8.380 nan 0.000 0.428 206 E N 1.020 121.219 120.200 -0.002 0.000 2.153 206 E HA -0.056 4.294 4.350 -0.001 0.000 0.194 206 E C 1.126 177.704 176.600 -0.036 0.000 0.988 206 E CA 0.666 57.056 56.400 -0.016 0.000 0.811 206 E CB 0.046 29.738 29.700 -0.013 0.000 0.746 206 E HN 0.250 nan 8.360 nan 0.000 0.466 207 A N 0.280 123.073 122.820 -0.046 0.000 2.276 207 A HA 0.066 4.386 4.320 -0.001 0.000 0.212 207 A C 0.710 178.268 177.584 -0.043 0.000 1.230 207 A CA 0.778 52.779 52.037 -0.059 0.000 0.844 207 A CB -0.323 18.627 19.000 -0.083 0.000 0.860 207 A HN 0.241 nan 8.150 nan 0.000 0.486 208 T N -0.656 113.877 114.554 -0.035 0.000 4.096 208 T HA -0.161 4.188 4.350 -0.001 0.000 0.343 208 T C 0.033 174.712 174.700 -0.035 0.000 0.756 208 T CA 1.355 63.437 62.100 -0.032 0.000 1.914 208 T CB -2.153 66.699 68.868 -0.027 0.000 1.873 208 T HN 0.459 nan 8.240 nan 0.000 0.850 209 L N -0.315 120.883 121.223 -0.042 0.000 2.256 209 L HA 0.594 4.933 4.340 -0.001 0.000 0.261 209 L C 0.406 177.230 176.870 -0.077 0.000 1.022 209 L CA -1.299 53.511 54.840 -0.049 0.000 0.828 209 L CB 1.544 43.580 42.059 -0.039 0.000 1.374 209 L HN 0.061 nan 8.230 nan 0.000 0.436 210 N N -0.974 117.665 118.700 -0.102 0.000 2.362 210 N HA 0.406 5.145 4.740 -0.001 0.000 0.298 210 N C -1.145 174.207 175.510 -0.264 0.000 1.048 210 N CA -0.667 52.287 53.050 -0.160 0.000 0.858 210 N CB 2.387 40.791 38.487 -0.140 0.000 1.218 210 N HN 0.130 nan 8.380 nan 0.000 0.488 211 V N 3.398 123.085 119.914 -0.380 0.000 2.470 211 V HA 0.169 4.288 4.120 -0.001 0.000 0.276 211 V C -1.755 173.916 176.094 -0.705 0.000 1.040 211 V CA -1.132 60.766 62.300 -0.670 0.000 1.008 211 V CB 0.290 31.582 31.823 -0.885 0.000 0.990 211 V HN 0.620 nan 8.190 nan 0.000 0.477 212 P HA 0.152 nan 4.420 nan 0.000 0.270 212 P C -0.536 176.383 177.300 -0.635 0.000 1.223 212 P CA -0.332 62.292 63.100 -0.794 0.000 0.785 212 P CB 0.414 31.526 31.700 -0.980 0.000 0.923 213 Q N 1.670 121.292 119.800 -0.298 0.000 2.293 213 Q HA 0.113 4.452 4.340 -0.001 0.000 0.251 213 Q C -0.221 175.794 176.000 0.025 0.000 0.930 213 Q CA -0.045 55.689 55.803 -0.115 0.000 0.893 213 Q CB 0.338 29.039 28.738 -0.061 0.000 1.215 213 Q HN 0.246 nan 8.270 nan 0.000 0.425 214 E N 2.677 122.957 120.200 0.133 0.000 2.398 214 E HA 0.097 4.447 4.350 -0.001 0.000 0.263 214 E C -0.431 176.263 176.600 0.157 0.000 1.046 214 E CA 0.203 56.739 56.400 0.227 0.000 0.908 214 E CB 0.766 30.590 29.700 0.207 0.000 0.963 214 E HN 0.754 nan 8.360 nan 0.000 0.431 215 Q N -0.732 119.177 119.800 0.181 0.000 2.869 215 Q HA 0.614 4.953 4.340 -0.001 0.000 0.322 215 Q C -1.182 174.920 176.000 0.171 0.000 0.832 215 Q CA -0.996 54.889 55.803 0.136 0.000 0.791 215 Q CB 0.525 29.320 28.738 0.093 0.000 1.412 215 Q HN 0.379 nan 8.270 nan 0.000 0.483 216 A N 0.499 123.377 122.820 0.096 0.000 2.609 216 A HA 0.329 4.649 4.320 -0.001 0.000 0.232 216 A C -0.753 176.882 177.584 0.085 0.000 1.041 216 A CA 0.845 52.902 52.037 0.035 0.000 0.753 216 A CB -0.728 18.251 19.000 -0.036 0.000 0.966 216 A HN 0.665 nan 8.150 nan 0.000 0.510 217 Y N -0.204 120.056 120.300 -0.067 0.000 2.665 217 Y HA 0.796 5.346 4.550 -0.001 0.000 0.336 217 Y C -0.040 175.783 175.900 -0.128 0.000 1.085 217 Y CA -1.533 56.492 58.100 -0.124 0.000 1.096 217 Y CB 1.156 39.537 38.460 -0.131 0.000 1.301 217 Y HN 0.609 nan 8.280 nan 0.000 0.493 218 R N 0.868 121.378 120.500 0.017 0.000 2.428 218 R HA 0.678 5.018 4.340 -0.001 0.000 0.294 218 R C -0.772 175.609 176.300 0.135 0.000 1.000 218 R CA -0.621 55.481 56.100 0.003 0.000 0.960 218 R CB 1.823 32.116 30.300 -0.012 0.000 1.076 218 R HN 0.936 nan 8.270 nan 0.000 0.475 219 T N -1.305 113.285 114.554 0.060 0.000 2.665 219 T HA 0.535 4.884 4.350 -0.001 0.000 0.303 219 T C 0.220 174.909 174.700 -0.019 0.000 1.334 219 T CA 0.461 62.595 62.100 0.057 0.000 1.011 219 T CB 1.641 70.559 68.868 0.083 0.000 1.573 219 T HN 0.709 nan 8.240 nan 0.000 0.492 220 G N -0.381 108.384 108.800 -0.057 0.000 2.284 220 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.201 220 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.201 220 G C 1.304 176.070 174.900 -0.222 0.000 0.998 220 G CA 0.629 45.660 45.100 -0.115 0.000 0.651 220 G HN 1.375 nan 8.290 nan 0.000 0.489 221 G N 0.943 109.595 108.800 -0.247 0.000 2.513 221 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.219 221 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.219 221 G C 1.577 176.354 174.900 -0.205 0.000 1.160 221 G CA 1.761 46.630 45.100 -0.385 0.000 0.767 221 G HN 0.597 nan 8.290 nan 0.000 0.571 222 K N 0.650 120.985 120.400 -0.107 0.000 2.211 222 K HA -0.098 4.222 4.320 -0.001 0.000 0.204 222 K C 1.703 178.278 176.600 -0.042 0.000 1.047 222 K CA 1.397 57.651 56.287 -0.056 0.000 0.935 222 K CB -0.045 32.424 32.500 -0.051 0.000 0.728 222 K HN 0.523 nan 8.250 nan 0.000 0.452 223 K N -0.787 119.571 120.400 -0.070 0.000 2.681 223 K HA 0.244 4.563 4.320 -0.001 0.000 0.211 223 K C 0.417 176.991 176.600 -0.043 0.000 1.075 223 K CA 0.250 56.511 56.287 -0.043 0.000 1.141 223 K CB 0.724 33.201 32.500 -0.037 0.000 0.896 223 K HN 0.088 nan 8.250 nan 0.000 0.470 224 G N 1.356 110.131 108.800 -0.041 0.000 2.148 224 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.254 224 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.254 224 G C -0.067 174.793 174.900 -0.068 0.000 0.981 224 G CA 0.096 45.222 45.100 0.044 0.000 0.670 224 G HN 0.371 nan 8.290 nan 0.000 0.528 225 L N 2.123 123.177 121.223 -0.281 0.000 2.272 225 L HA 0.490 4.829 4.340 -0.001 0.000 0.284 225 L C 0.476 177.115 176.870 -0.384 0.000 1.045 225 L CA -0.906 53.808 54.840 -0.211 0.000 0.842 225 L CB 0.475 42.459 42.059 -0.125 0.000 1.224 225 L HN 0.137 nan 8.230 nan 0.000 0.430 226 H N 0.667 119.747 119.070 0.018 0.000 2.630 226 H HA 0.423 4.978 4.556 -0.001 0.000 0.343 226 H C 0.211 175.544 175.328 0.008 0.000 1.232 226 H CA -0.478 55.580 56.048 0.015 0.000 1.294 226 H CB 2.064 31.831 29.762 0.008 0.000 1.746 226 H HN 0.499 nan 8.280 nan 0.000 0.593 227 T N -2.213 112.432 114.554 0.151 0.000 2.770 227 T HA 0.008 4.357 4.350 -0.001 0.000 0.281 227 T C 1.293 175.975 174.700 -0.029 0.000 0.981 227 T CA -0.457 61.680 62.100 0.061 0.000 0.955 227 T CB 0.505 69.437 68.868 0.106 0.000 1.060 227 T HN 0.759 nan 8.240 nan 0.000 0.531 228 E N -0.304 119.785 120.200 -0.185 0.000 2.333 228 E HA -0.224 4.125 4.350 -0.001 0.000 0.198 228 E C 1.492 177.946 176.600 -0.245 0.000 1.007 228 E CA 1.042 57.302 56.400 -0.233 0.000 0.845 228 E CB -0.439 29.078 29.700 -0.305 0.000 0.766 228 E HN 0.718 nan 8.360 nan 0.000 0.507 229 H N 0.160 119.219 119.070 -0.018 0.000 2.462 229 H HA -0.002 4.554 4.556 -0.001 0.000 0.292 229 H C 2.059 177.335 175.328 -0.087 0.000 1.049 229 H CA 0.923 56.940 56.048 -0.052 0.000 1.334 229 H CB 0.024 29.748 29.762 -0.063 0.000 1.404 229 H HN 0.209 nan 8.280 nan 0.000 0.544 230 L N 0.912 122.132 121.223 -0.006 0.000 2.027 230 L HA 0.013 4.353 4.340 -0.001 0.000 0.206 230 L C 2.555 179.326 176.870 -0.166 0.000 1.074 230 L CA 1.711 56.465 54.840 -0.143 0.000 0.745 230 L CB -0.958 40.928 42.059 -0.288 0.000 0.898 230 L HN 0.233 nan 8.230 nan 0.000 0.433 231 G N -0.192 108.541 108.800 -0.111 0.000 2.529 231 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.219 231 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.219 231 G C -0.551 174.299 174.900 -0.084 0.000 1.177 231 G CA 1.104 46.146 45.100 -0.097 0.000 0.773 231 G HN 0.369 nan 8.290 nan 0.000 0.573 232 P HA -0.047 nan 4.420 nan 0.000 0.216 232 P C 2.211 179.482 177.300 -0.048 0.000 1.150 232 P CA 1.039 64.114 63.100 -0.043 0.000 0.837 232 P CB -0.077 31.610 31.700 -0.021 0.000 0.786 233 M N -1.470 118.089 119.600 -0.067 0.000 2.086 233 M HA -0.144 4.336 4.480 -0.001 0.000 0.261 233 M C 1.996 178.242 176.300 -0.091 0.000 1.067 233 M CA 1.826 57.080 55.300 -0.077 0.000 1.116 233 M CB -0.861 31.672 32.600 -0.111 0.000 1.348 233 M HN -0.069 nan 8.290 nan 0.000 0.407 234 L N -0.582 120.545 121.223 -0.160 0.000 2.083 234 L HA -0.160 4.180 4.340 -0.001 0.000 0.209 234 L C 2.774 179.626 176.870 -0.030 0.000 1.083 234 L CA 1.141 55.887 54.840 -0.157 0.000 0.752 234 L CB -1.111 40.792 42.059 -0.260 0.000 0.899 234 L HN 0.295 nan 8.230 nan 0.000 0.433 235 A N 0.058 122.862 122.820 -0.026 0.000 1.933 235 A HA -0.258 4.062 4.320 -0.001 0.000 0.218 235 A C 2.319 179.939 177.584 0.059 0.000 1.175 235 A CA 1.881 53.926 52.037 0.014 0.000 0.628 235 A CB -0.514 18.480 19.000 -0.011 0.000 0.814 235 A HN 0.512 nan 8.150 nan 0.000 0.444 236 E N -0.646 119.582 120.200 0.048 0.000 2.072 236 E HA -0.180 4.169 4.350 -0.001 0.000 0.191 236 E C 2.035 178.727 176.600 0.153 0.000 0.985 236 E CA 1.214 57.677 56.400 0.104 0.000 0.801 236 E CB -0.206 29.530 29.700 0.059 0.000 0.750 236 E HN 0.650 nan 8.360 nan 0.000 0.452 237 M N 0.191 119.863 119.600 0.120 0.000 2.117 237 M HA -0.203 4.277 4.480 -0.001 0.000 0.262 237 M C 2.399 178.799 176.300 0.166 0.000 1.065 237 M CA 1.641 57.050 55.300 0.182 0.000 1.114 237 M CB -0.161 32.581 32.600 0.236 0.000 1.361 237 M HN 0.122 nan 8.290 nan 0.000 0.408 238 Q N -0.676 119.213 119.800 0.150 0.000 2.061 238 Q HA -0.238 4.101 4.340 -0.001 0.000 0.204 238 Q C 1.873 177.900 176.000 0.044 0.000 0.984 238 Q CA 2.189 58.041 55.803 0.083 0.000 0.846 238 Q CB -0.454 28.341 28.738 0.094 0.000 0.902 238 Q HN 0.512 nan 8.270 nan 0.000 0.421 239 Y N 1.038 121.328 120.300 -0.017 0.000 2.081 239 Y HA -0.260 4.289 4.550 -0.001 0.000 0.280 239 Y C 1.680 177.558 175.900 -0.037 0.000 1.163 239 Y CA 1.658 59.743 58.100 -0.026 0.000 1.135 239 Y CB -0.406 38.044 38.460 -0.016 0.000 0.970 239 Y HN 0.049 nan 8.280 nan 0.000 0.498 240 L N -0.072 121.040 121.223 -0.185 0.000 2.187 240 L HA -0.241 4.099 4.340 -0.001 0.000 0.213 240 L C 2.433 179.146 176.870 -0.261 0.000 1.100 240 L CA 1.509 56.185 54.840 -0.274 0.000 0.765 240 L CB -0.603 41.425 42.059 -0.051 0.000 0.904 240 L HN 0.259 nan 8.230 nan 0.000 0.437 241 Q N 0.098 119.747 119.800 -0.252 0.000 2.172 241 Q HA -0.116 4.223 4.340 -0.001 0.000 0.200 241 Q C 2.242 178.077 176.000 -0.275 0.000 0.964 241 Q CA 1.419 57.018 55.803 -0.341 0.000 0.855 241 Q CB 0.093 28.472 28.738 -0.598 0.000 0.918 241 Q HN 0.378 nan 8.270 nan 0.000 0.444 242 R N -1.016 119.331 120.500 -0.256 0.000 2.052 242 R HA -0.023 4.317 4.340 -0.001 0.000 0.226 242 R C 2.276 178.436 176.300 -0.233 0.000 1.145 242 R CA 1.147 57.125 56.100 -0.204 0.000 0.952 242 R CB -1.030 29.187 30.300 -0.140 0.000 0.847 242 R HN 0.224 nan 8.270 nan 0.000 0.431 243 V N 2.053 121.738 119.914 -0.381 0.000 2.217 243 V HA -0.170 3.950 4.120 -0.001 0.000 0.248 243 V C 1.277 177.245 176.094 -0.210 0.000 1.050 243 V CA 2.291 64.388 62.300 -0.337 0.000 1.007 243 V CB -0.790 30.692 31.823 -0.568 0.000 0.639 243 V HN 0.231 nan 8.190 nan 0.000 0.452 244 L N 0.000 121.100 121.223 -0.205 0.000 2.949 244 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 244 L CA 0.000 54.764 54.840 -0.127 0.000 0.813 244 L CB 0.000 41.999 42.059 -0.100 0.000 0.961 244 L HN 0.000 nan 8.230 nan 0.000 0.502