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 3e6r_1_A DATA FIRST_RESID 1 DATA SEQUENCE SEELLDLFNR QVTQEFTASQ VYLSASIWFD QNDWEGMAAY MLAESAEERE DATA SEQUENCE HGLGFVDFAN KRNIPIELQA VPAPVSCAEW SSPEDVWQSI LELEQANTRS DATA SEQUENCE LLNLAEAAST CHDFAVMAFL NPFHLQQVNE EDKIGSILAK VTDENRTPGL DATA SEQUENCE LRSLDVVSF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.606 174.600 0.010 0.000 1.055 1 S CA 0.000 58.200 58.200 0.000 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 2 E N 2.393 122.596 120.200 0.006 0.000 2.110 2 E HA -0.077 4.273 4.350 -0.001 0.000 0.193 2 E C 1.684 178.295 176.600 0.019 0.000 0.988 2 E CA 1.960 58.366 56.400 0.010 0.000 0.804 2 E CB -0.236 29.467 29.700 0.005 0.000 0.745 2 E HN 0.687 nan 8.360 nan 0.000 0.458 3 E N -0.299 119.911 120.200 0.017 0.000 2.085 3 E HA -0.224 4.126 4.350 -0.001 0.000 0.194 3 E C 2.084 178.710 176.600 0.044 0.000 0.994 3 E CA 1.325 57.738 56.400 0.022 0.000 0.801 3 E CB -0.210 29.496 29.700 0.011 0.000 0.743 3 E HN 0.310 nan 8.360 nan 0.000 0.453 4 L N 0.935 122.190 121.223 0.052 0.000 2.093 4 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 4 L C 2.212 179.170 176.870 0.147 0.000 1.085 4 L CA 1.398 56.297 54.840 0.098 0.000 0.755 4 L CB -0.284 41.825 42.059 0.083 0.000 0.904 4 L HN 0.195 nan 8.230 nan 0.000 0.435 5 L N -0.831 120.446 121.223 0.091 0.000 2.093 5 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 5 L C 2.152 179.092 176.870 0.117 0.000 1.085 5 L CA 1.300 56.191 54.840 0.086 0.000 0.755 5 L CB -0.890 41.183 42.059 0.023 0.000 0.904 5 L HN 0.234 nan 8.230 nan 0.000 0.435 6 D N 0.335 120.785 120.400 0.083 0.000 2.097 6 D HA -0.142 4.498 4.640 -0.001 0.000 0.195 6 D C 2.404 178.751 176.300 0.078 0.000 0.989 6 D CA 1.174 55.215 54.000 0.068 0.000 0.827 6 D CB -0.149 40.675 40.800 0.040 0.000 0.966 6 D HN 0.170 nan 8.370 nan 0.000 0.456 7 L N -0.599 120.673 121.223 0.082 0.000 2.093 7 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 7 L C 2.177 179.084 176.870 0.062 0.000 1.085 7 L CA 0.554 55.425 54.840 0.051 0.000 0.755 7 L CB -0.343 41.740 42.059 0.041 0.000 0.904 7 L HN 0.040 nan 8.230 nan 0.000 0.435 8 F N 0.861 120.833 119.950 0.036 0.000 2.095 8 F HA -0.289 4.237 4.527 -0.001 0.000 0.298 8 F C 2.583 178.402 175.800 0.032 0.000 1.104 8 F CA 1.808 59.854 58.000 0.076 0.000 1.232 8 F CB -0.238 38.835 39.000 0.121 0.000 0.987 8 F HN 0.142 nan 8.300 nan 0.000 0.475 9 N N 0.366 119.230 118.700 0.273 0.000 2.120 9 N HA -0.199 4.540 4.740 -0.001 0.000 0.188 9 N C 1.874 177.403 175.510 0.032 0.000 1.024 9 N CA 1.211 54.354 53.050 0.155 0.000 0.852 9 N CB -0.077 38.479 38.487 0.116 0.000 1.003 9 N HN 0.343 nan 8.380 nan 0.000 0.424 10 R N 0.206 120.702 120.500 -0.007 0.000 2.189 10 R HA -0.095 4.245 4.340 -0.001 0.000 0.223 10 R C 2.059 178.263 176.300 -0.161 0.000 1.092 10 R CA 0.700 56.763 56.100 -0.061 0.000 0.989 10 R CB -0.135 30.136 30.300 -0.048 0.000 0.876 10 R HN 0.220 nan 8.270 nan 0.000 0.457 11 Q N 0.930 120.575 119.800 -0.259 0.000 2.079 11 Q HA -0.074 4.265 4.340 -0.001 0.000 0.200 11 Q C 2.000 177.636 176.000 -0.607 0.000 0.974 11 Q CA 1.368 56.861 55.803 -0.516 0.000 0.840 11 Q CB -0.105 28.150 28.738 -0.805 0.000 0.898 11 Q HN 0.096 nan 8.270 nan 0.000 0.430 12 V N 0.133 119.777 119.914 -0.450 0.000 2.287 12 V HA -0.327 3.793 4.120 -0.001 0.000 0.248 12 V C 2.149 177.984 176.094 -0.432 0.000 1.053 12 V CA 2.307 64.343 62.300 -0.441 0.000 1.027 12 V CB -1.156 30.572 31.823 -0.157 0.000 0.646 12 V HN 0.453 nan 8.190 nan 0.000 0.447 13 T N -0.939 113.506 114.554 -0.182 0.000 2.759 13 T HA -0.248 4.102 4.350 -0.001 0.000 0.269 13 T C 1.962 176.609 174.700 -0.088 0.000 1.042 13 T CA 1.384 63.451 62.100 -0.054 0.000 1.140 13 T CB -0.278 68.585 68.868 -0.009 0.000 0.864 13 T HN 0.378 nan 8.240 nan 0.000 0.455 14 Q N 0.555 120.252 119.800 -0.172 0.000 2.119 14 Q HA -0.054 4.286 4.340 -0.001 0.000 0.201 14 Q C 2.448 178.368 176.000 -0.133 0.000 0.972 14 Q CA 0.993 56.711 55.803 -0.141 0.000 0.847 14 Q CB -0.217 28.416 28.738 -0.175 0.000 0.903 14 Q HN 0.562 nan 8.270 nan 0.000 0.433 15 E N -0.024 120.018 120.200 -0.263 0.000 2.051 15 E HA -0.124 4.225 4.350 -0.001 0.000 0.192 15 E C 1.920 178.501 176.600 -0.031 0.000 0.991 15 E CA 0.827 57.099 56.400 -0.213 0.000 0.799 15 E CB -0.320 29.129 29.700 -0.418 0.000 0.748 15 E HN 0.307 nan 8.360 nan 0.000 0.449 16 F N 1.475 121.424 119.950 -0.002 0.000 2.206 16 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 16 F C 2.576 178.388 175.800 0.021 0.000 1.090 16 F CA 0.892 58.902 58.000 0.017 0.000 1.323 16 F CB -1.310 37.700 39.000 0.015 0.000 1.028 16 F HN -0.047 nan 8.300 nan 0.000 0.492 17 T N 0.279 114.936 114.554 0.172 0.000 2.652 17 T HA -0.212 4.138 4.350 -0.001 0.000 0.267 17 T C 2.338 177.093 174.700 0.091 0.000 1.039 17 T CA 1.697 63.854 62.100 0.096 0.000 1.153 17 T CB -0.730 68.162 68.868 0.039 0.000 0.863 17 T HN 0.264 nan 8.240 nan 0.000 0.428 18 A N 0.871 123.746 122.820 0.092 0.000 1.933 18 A HA -0.089 4.230 4.320 -0.001 0.000 0.218 18 A C 2.560 180.295 177.584 0.251 0.000 1.175 18 A CA 2.084 54.194 52.037 0.122 0.000 0.628 18 A CB -1.115 17.971 19.000 0.144 0.000 0.814 18 A HN 0.442 nan 8.150 nan 0.000 0.444 19 S N -1.016 114.831 115.700 0.245 0.000 2.365 19 S HA -0.243 4.226 4.470 -0.001 0.000 0.225 19 S C 2.209 176.933 174.600 0.206 0.000 1.039 19 S CA 1.806 60.151 58.200 0.242 0.000 1.033 19 S CB -0.354 62.987 63.200 0.234 0.000 0.887 19 S HN 0.610 nan 8.310 nan 0.000 0.447 20 Q N 0.147 120.040 119.800 0.154 0.000 2.123 20 Q HA 0.004 4.344 4.340 -0.001 0.000 0.199 20 Q C 2.407 178.468 176.000 0.103 0.000 0.966 20 Q CA 1.103 56.970 55.803 0.107 0.000 0.845 20 Q CB -0.563 28.218 28.738 0.071 0.000 0.907 20 Q HN 0.511 nan 8.270 nan 0.000 0.439 21 V N 0.161 120.126 119.914 0.085 0.000 2.343 21 V HA -0.265 3.855 4.120 -0.001 0.000 0.247 21 V C 1.925 178.063 176.094 0.073 0.000 1.051 21 V CA 1.609 63.938 62.300 0.047 0.000 1.036 21 V CB -0.788 31.017 31.823 -0.031 0.000 0.654 21 V HN 0.308 nan 8.190 nan 0.000 0.451 22 Y N -0.788 119.559 120.300 0.079 0.000 2.165 22 Y HA -0.266 4.284 4.550 -0.001 0.000 0.286 22 Y C 2.321 178.264 175.900 0.072 0.000 1.155 22 Y CA 1.686 59.820 58.100 0.058 0.000 1.164 22 Y CB -0.243 38.244 38.460 0.045 0.000 0.978 22 Y HN 0.194 nan 8.280 nan 0.000 0.513 23 L N 0.143 121.506 121.223 0.233 0.000 1.989 23 L HA -0.259 4.081 4.340 -0.001 0.000 0.211 23 L C 2.677 179.645 176.870 0.162 0.000 1.071 23 L CA 2.256 57.195 54.840 0.165 0.000 0.749 23 L CB -1.313 40.817 42.059 0.119 0.000 0.890 23 L HN 0.319 nan 8.230 nan 0.000 0.431 24 S N -0.351 115.444 115.700 0.158 0.000 2.380 24 S HA -0.285 4.184 4.470 -0.001 0.000 0.229 24 S C 2.132 176.927 174.600 0.324 0.000 1.043 24 S CA 1.460 59.776 58.200 0.193 0.000 1.038 24 S CB -1.243 62.025 63.200 0.113 0.000 0.872 24 S HN 0.556 nan 8.310 nan 0.000 0.456 25 A N 1.281 124.260 122.820 0.264 0.000 1.902 25 A HA -0.013 4.307 4.320 -0.001 0.000 0.217 25 A C 2.509 180.114 177.584 0.035 0.000 1.181 25 A CA 1.898 53.888 52.037 -0.078 0.000 0.623 25 A CB -1.398 17.414 19.000 -0.312 0.000 0.818 25 A HN 0.563 nan 8.150 nan 0.000 0.443 26 S N -0.436 115.386 115.700 0.205 0.000 2.359 26 S HA -0.154 4.315 4.470 -0.001 0.000 0.224 26 S C 1.817 176.560 174.600 0.237 0.000 1.035 26 S CA 1.613 59.971 58.200 0.263 0.000 1.018 26 S CB -0.494 62.822 63.200 0.193 0.000 0.876 26 S HN 0.532 nan 8.310 nan 0.000 0.448 27 I N -0.594 120.093 120.570 0.194 0.000 2.179 27 I HA -0.215 3.955 4.170 -0.001 0.000 0.242 27 I C 2.170 178.394 176.117 0.178 0.000 1.088 27 I CA 1.425 62.822 61.300 0.161 0.000 1.357 27 I CB -0.317 37.765 38.000 0.137 0.000 1.051 27 I HN 0.450 nan 8.210 nan 0.000 0.409 28 W N 1.165 122.483 121.300 0.030 0.000 2.358 28 W HA -0.248 4.412 4.660 -0.001 0.000 0.303 28 W C 2.219 178.732 176.519 -0.010 0.000 1.208 28 W CA 1.448 58.786 57.345 -0.013 0.000 1.274 28 W CB -0.251 29.187 29.460 -0.038 0.000 1.138 28 W HN -0.028 nan 8.180 nan 0.000 0.515 29 F N 1.063 121.264 119.950 0.418 0.000 2.102 29 F HA -0.242 4.285 4.527 -0.001 0.000 0.298 29 F C 2.375 178.273 175.800 0.163 0.000 1.105 29 F CA 1.942 60.138 58.000 0.328 0.000 1.239 29 F CB -1.359 37.775 39.000 0.223 0.000 0.991 29 F HN -0.165 nan 8.300 nan 0.000 0.474 30 D N -0.095 120.473 120.400 0.279 0.000 2.104 30 D HA -0.184 4.455 4.640 -0.001 0.000 0.194 30 D C 2.235 178.552 176.300 0.029 0.000 0.994 30 D CA 1.257 55.337 54.000 0.133 0.000 0.830 30 D CB -0.529 40.334 40.800 0.104 0.000 0.959 30 D HN 0.380 nan 8.370 nan 0.000 0.452 31 Q N -0.037 119.744 119.800 -0.032 0.000 2.197 31 Q HA -0.089 4.251 4.340 -0.001 0.000 0.207 31 Q C 1.040 176.922 176.000 -0.197 0.000 0.984 31 Q CA 0.840 56.568 55.803 -0.126 0.000 0.869 31 Q CB 0.053 28.679 28.738 -0.187 0.000 0.906 31 Q HN 0.281 nan 8.270 nan 0.000 0.426 32 N N 0.009 118.565 118.700 -0.241 0.000 2.214 32 N HA 0.002 4.742 4.740 -0.001 0.000 0.214 32 N C -0.893 174.536 175.510 -0.135 0.000 1.132 32 N CA 0.250 53.156 53.050 -0.240 0.000 0.856 32 N CB 0.969 39.105 38.487 -0.584 0.000 1.020 32 N HN 0.114 nan 8.380 nan 0.000 0.509 33 D N -0.634 119.699 120.400 -0.112 0.000 3.051 33 D HA -0.154 4.486 4.640 -0.001 0.000 0.218 33 D C -1.046 175.066 176.300 -0.313 0.000 1.129 33 D CA 0.547 54.416 54.000 -0.219 0.000 0.868 33 D CB -1.491 39.135 40.800 -0.289 0.000 1.100 33 D HN 0.412 nan 8.370 nan 0.000 0.429 34 W N 1.022 122.353 121.300 0.053 0.000 2.024 34 W HA 0.393 5.053 4.660 -0.001 0.000 0.318 34 W C 1.386 177.878 176.519 -0.044 0.000 0.817 34 W CA -0.624 56.734 57.345 0.021 0.000 1.745 34 W CB 0.265 29.786 29.460 0.102 0.000 1.940 34 W HN -0.153 nan 8.180 nan 0.000 0.346 35 E N 0.642 120.901 120.200 0.098 0.000 2.110 35 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 35 E C 2.372 178.993 176.600 0.036 0.000 0.988 35 E CA 1.727 58.167 56.400 0.067 0.000 0.804 35 E CB -0.239 29.485 29.700 0.040 0.000 0.745 35 E HN 0.508 nan 8.360 nan 0.000 0.458 36 G N 0.428 109.235 108.800 0.011 0.000 2.404 36 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.215 36 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.215 36 G C 1.527 176.229 174.900 -0.329 0.000 1.174 36 G CA 0.865 45.963 45.100 -0.003 0.000 0.780 36 G HN 0.125 nan 8.290 nan 0.000 0.537 37 M N 0.931 120.076 119.600 -0.758 0.000 2.149 37 M HA -0.040 4.440 4.480 -0.001 0.000 0.261 37 M C 3.030 179.017 176.300 -0.522 0.000 1.064 37 M CA 1.409 56.047 55.300 -1.103 0.000 1.102 37 M CB -0.355 31.217 32.600 -1.714 0.000 1.369 37 M HN 0.320 nan 8.290 nan 0.000 0.408 38 A N 0.540 123.259 122.820 -0.168 0.000 1.902 38 A HA -0.023 4.296 4.320 -0.001 0.000 0.217 38 A C 2.406 180.066 177.584 0.127 0.000 1.181 38 A CA 1.928 54.059 52.037 0.156 0.000 0.623 38 A CB -0.854 18.276 19.000 0.217 0.000 0.818 38 A HN 0.497 nan 8.150 nan 0.000 0.443 39 A N -1.761 121.113 122.820 0.091 0.000 1.930 39 A HA -0.057 4.262 4.320 -0.001 0.000 0.217 39 A C 2.111 179.770 177.584 0.124 0.000 1.175 39 A CA 1.491 53.589 52.037 0.102 0.000 0.627 39 A CB -0.771 18.291 19.000 0.104 0.000 0.815 39 A HN 0.702 nan 8.150 nan 0.000 0.443 40 Y N -0.032 120.302 120.300 0.057 0.000 2.128 40 Y HA -0.259 4.291 4.550 -0.001 0.000 0.284 40 Y C 2.370 178.313 175.900 0.071 0.000 1.154 40 Y CA 2.252 60.430 58.100 0.129 0.000 1.149 40 Y CB -0.151 38.481 38.460 0.286 0.000 0.976 40 Y HN 0.211 nan 8.280 nan 0.000 0.505 41 M N -0.678 119.090 119.600 0.280 0.000 2.159 41 M HA -0.173 4.307 4.480 -0.001 0.000 0.263 41 M C 2.239 178.587 176.300 0.081 0.000 1.063 41 M CA 1.247 56.691 55.300 0.241 0.000 1.110 41 M CB -1.361 31.423 32.600 0.307 0.000 1.374 41 M HN 0.446 nan 8.290 nan 0.000 0.411 42 L N 0.632 121.899 121.223 0.072 0.000 2.046 42 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 42 L C 2.542 179.379 176.870 -0.055 0.000 1.077 42 L CA 1.979 56.837 54.840 0.031 0.000 0.747 42 L CB -0.848 41.242 42.059 0.052 0.000 0.896 42 L HN 0.263 nan 8.230 nan 0.000 0.432 43 A N -1.094 121.662 122.820 -0.107 0.000 1.902 43 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 43 A C 2.186 179.607 177.584 -0.272 0.000 1.181 43 A CA 1.658 53.592 52.037 -0.172 0.000 0.623 43 A CB -0.571 18.311 19.000 -0.197 0.000 0.818 43 A HN 0.478 nan 8.150 nan 0.000 0.443 44 E N -0.138 119.805 120.200 -0.430 0.000 2.058 44 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 44 E C 2.383 178.634 176.600 -0.581 0.000 0.997 44 E CA 1.351 57.338 56.400 -0.687 0.000 0.801 44 E CB -0.626 28.314 29.700 -1.267 0.000 0.746 44 E HN 0.578 nan 8.360 nan 0.000 0.450 45 S N 0.417 115.918 115.700 -0.332 0.000 2.374 45 S HA -0.201 4.268 4.470 -0.001 0.000 0.227 45 S C 2.065 176.630 174.600 -0.058 0.000 1.037 45 S CA 1.620 59.782 58.200 -0.062 0.000 1.024 45 S CB -0.109 63.129 63.200 0.064 0.000 0.861 45 S HN 0.312 nan 8.310 nan 0.000 0.456 46 A N 1.521 124.288 122.820 -0.088 0.000 1.877 46 A HA -0.120 4.200 4.320 -0.001 0.000 0.216 46 A C 1.987 179.511 177.584 -0.100 0.000 1.186 46 A CA 1.907 53.907 52.037 -0.062 0.000 0.620 46 A CB -1.013 17.953 19.000 -0.057 0.000 0.822 46 A HN 0.889 nan 8.150 nan 0.000 0.443 47 E N -0.334 119.752 120.200 -0.189 0.000 2.106 47 E HA -0.206 4.144 4.350 -0.001 0.000 0.192 47 E C 1.574 177.881 176.600 -0.489 0.000 0.984 47 E CA 1.399 57.623 56.400 -0.293 0.000 0.806 47 E CB -0.248 29.285 29.700 -0.279 0.000 0.750 47 E HN 0.495 nan 8.360 nan 0.000 0.458 48 E N 0.833 120.849 120.200 -0.306 0.000 2.110 48 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 48 E C 2.109 178.705 176.600 -0.007 0.000 0.988 48 E CA 1.147 57.449 56.400 -0.162 0.000 0.804 48 E CB -0.277 29.448 29.700 0.041 0.000 0.745 48 E HN 0.382 nan 8.360 nan 0.000 0.458 49 R N 0.939 121.490 120.500 0.085 0.000 2.081 49 R HA -0.136 4.203 4.340 -0.001 0.000 0.235 49 R C 2.009 178.460 176.300 0.253 0.000 1.131 49 R CA 1.266 57.535 56.100 0.282 0.000 0.960 49 R CB 0.098 30.517 30.300 0.198 0.000 0.856 49 R HN -0.029 nan 8.270 nan 0.000 0.436 50 E N 0.131 120.393 120.200 0.104 0.000 2.118 50 E HA -0.211 4.138 4.350 -0.001 0.000 0.195 50 E C 1.890 178.662 176.600 0.287 0.000 0.992 50 E CA 1.568 58.058 56.400 0.150 0.000 0.804 50 E CB -0.389 29.359 29.700 0.080 0.000 0.741 50 E HN 0.684 nan 8.360 nan 0.000 0.458 51 H N -0.605 118.599 119.070 0.225 0.000 2.357 51 H HA -0.032 4.524 4.556 -0.001 0.000 0.301 51 H C 2.205 177.680 175.328 0.245 0.000 1.082 51 H CA 0.571 56.808 56.048 0.314 0.000 1.342 51 H CB -0.105 29.836 29.762 0.299 0.000 1.389 51 H HN 0.245 nan 8.280 nan 0.000 0.511 52 G N 1.185 110.068 108.800 0.137 0.000 2.446 52 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.217 52 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.217 52 G C 1.637 176.596 174.900 0.098 0.000 1.168 52 G CA 0.949 45.904 45.100 -0.241 0.000 0.771 52 G HN 0.218 nan 8.290 nan 0.000 0.551 53 L N 0.834 122.238 121.223 0.300 0.000 2.083 53 L HA 0.023 4.363 4.340 -0.001 0.000 0.209 53 L C 3.200 180.260 176.870 0.317 0.000 1.083 53 L CA 0.941 55.978 54.840 0.329 0.000 0.752 53 L CB -0.823 41.413 42.059 0.295 0.000 0.899 53 L HN 0.318 nan 8.230 nan 0.000 0.433 54 G N -0.090 108.933 108.800 0.370 0.000 2.446 54 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.217 54 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.217 54 G C 1.395 176.563 174.900 0.448 0.000 1.168 54 G CA 0.655 46.011 45.100 0.428 0.000 0.771 54 G HN 0.171 nan 8.290 nan 0.000 0.551 55 F N 0.545 120.676 119.950 0.301 0.000 2.102 55 F HA -0.085 4.442 4.527 -0.001 0.000 0.298 55 F C 2.939 178.940 175.800 0.335 0.000 1.105 55 F CA 1.026 59.195 58.000 0.283 0.000 1.239 55 F CB -0.645 38.335 39.000 -0.033 0.000 0.991 55 F HN -0.022 nan 8.300 nan 0.000 0.474 56 V N 0.062 120.212 119.914 0.395 0.000 2.287 56 V HA -0.341 3.779 4.120 -0.001 0.000 0.248 56 V C 2.135 178.344 176.094 0.191 0.000 1.053 56 V CA 2.321 64.789 62.300 0.280 0.000 1.027 56 V CB -0.634 31.343 31.823 0.256 0.000 0.646 56 V HN 0.289 nan 8.190 nan 0.000 0.447 57 D N -0.613 119.903 120.400 0.194 0.000 2.104 57 D HA -0.236 4.403 4.640 -0.001 0.000 0.194 57 D C 1.944 178.276 176.300 0.054 0.000 0.994 57 D CA 1.477 55.553 54.000 0.126 0.000 0.830 57 D CB -0.240 40.655 40.800 0.159 0.000 0.959 57 D HN 0.377 nan 8.370 nan 0.000 0.452 58 F N 0.875 120.746 119.950 -0.132 0.000 2.102 58 F HA -0.089 4.437 4.527 -0.001 0.000 0.298 58 F C 2.180 177.779 175.800 -0.335 0.000 1.105 58 F CA 1.809 59.590 58.000 -0.366 0.000 1.239 58 F CB -0.554 37.842 39.000 -1.008 0.000 0.991 58 F HN 0.027 nan 8.300 nan 0.000 0.474 59 A N 0.480 123.182 122.820 -0.196 0.000 1.902 59 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 59 A C 2.058 179.461 177.584 -0.303 0.000 1.181 59 A CA 1.896 53.705 52.037 -0.381 0.000 0.623 59 A CB -0.994 17.904 19.000 -0.170 0.000 0.818 59 A HN 0.503 nan 8.150 nan 0.000 0.443 60 N N 0.705 119.309 118.700 -0.160 0.000 2.036 60 N HA -0.204 4.535 4.740 -0.001 0.000 0.195 60 N C 1.679 177.072 175.510 -0.195 0.000 1.037 60 N CA 2.003 54.977 53.050 -0.126 0.000 0.855 60 N CB -0.431 38.026 38.487 -0.049 0.000 1.033 60 N HN 0.780 nan 8.380 nan 0.000 0.423 61 K N -0.189 120.057 120.400 -0.258 0.000 2.288 61 K HA 0.052 4.371 4.320 -0.001 0.000 0.201 61 K C 1.271 177.647 176.600 -0.374 0.000 1.048 61 K CA 0.703 56.824 56.287 -0.277 0.000 0.956 61 K CB 0.164 32.529 32.500 -0.225 0.000 0.746 61 K HN -0.066 nan 8.250 nan 0.000 0.461 62 R N 1.554 121.711 120.500 -0.570 0.000 2.388 62 R HA 0.083 4.422 4.340 -0.001 0.000 0.247 62 R C -0.554 175.531 176.300 -0.359 0.000 0.931 62 R CA 0.015 55.781 56.100 -0.556 0.000 1.082 62 R CB -0.925 28.825 30.300 -0.916 0.000 1.135 62 R HN 0.436 nan 8.270 nan 0.000 0.525 63 N N 0.023 118.556 118.700 -0.278 0.000 2.708 63 N HA -0.215 4.524 4.740 -0.001 0.000 0.249 63 N C -0.749 174.648 175.510 -0.189 0.000 1.097 63 N CA 0.534 53.470 53.050 -0.189 0.000 0.710 63 N CB -1.177 37.227 38.487 -0.138 0.000 1.032 63 N HN 0.251 nan 8.380 nan 0.000 0.551 64 I N 0.833 121.245 120.570 -0.263 0.000 2.337 64 I HA 0.217 4.387 4.170 -0.001 0.000 0.291 64 I C -1.948 174.081 176.117 -0.147 0.000 1.046 64 I CA -1.806 59.347 61.300 -0.245 0.000 1.324 64 I CB 0.571 38.293 38.000 -0.463 0.000 1.409 64 I HN -0.185 nan 8.210 nan 0.000 0.494 65 P HA 0.145 nan 4.420 nan 0.000 0.271 65 P C -0.709 176.596 177.300 0.008 0.000 1.226 65 P CA -0.018 63.063 63.100 -0.032 0.000 0.765 65 P CB 0.398 32.087 31.700 -0.019 0.000 0.835 66 I N 3.902 124.489 120.570 0.029 0.000 2.330 66 I HA 0.236 4.405 4.170 -0.001 0.000 0.289 66 I C 0.302 176.459 176.117 0.065 0.000 1.001 66 I CA -0.728 60.615 61.300 0.073 0.000 1.193 66 I CB 0.930 38.994 38.000 0.107 0.000 1.345 66 I HN 0.327 nan 8.210 nan 0.000 0.461 67 E N 6.544 126.785 120.200 0.067 0.000 2.114 67 E HA 0.443 4.793 4.350 -0.001 0.000 0.266 67 E C -0.621 176.026 176.600 0.078 0.000 0.896 67 E CA -0.487 55.949 56.400 0.060 0.000 0.750 67 E CB 1.650 31.376 29.700 0.043 0.000 1.121 67 E HN 0.394 nan 8.360 nan 0.000 0.413 68 L N 3.377 124.654 121.223 0.089 0.000 2.462 68 L HA 0.075 4.415 4.340 -0.001 0.000 0.272 68 L C 0.541 177.463 176.870 0.086 0.000 1.166 68 L CA 0.094 55.003 54.840 0.115 0.000 0.880 68 L CB 0.169 42.298 42.059 0.118 0.000 1.142 68 L HN 0.470 nan 8.230 nan 0.000 0.473 69 Q N 1.896 121.752 119.800 0.093 0.000 2.249 69 Q HA 0.538 4.877 4.340 -0.001 0.000 0.226 69 Q C 0.105 176.144 176.000 0.065 0.000 0.983 69 Q CA -0.812 55.029 55.803 0.065 0.000 0.930 69 Q CB 1.149 29.919 28.738 0.053 0.000 1.193 69 Q HN 0.762 nan 8.270 nan 0.000 0.508 70 A N 0.693 123.538 122.820 0.042 0.000 2.531 70 A HA 0.217 4.537 4.320 -0.001 0.000 0.236 70 A C -0.345 177.266 177.584 0.045 0.000 1.062 70 A CA -0.304 51.752 52.037 0.033 0.000 0.760 70 A CB 0.159 19.170 19.000 0.018 0.000 0.995 70 A HN 0.443 nan 8.150 nan 0.000 0.501 71 V N 5.270 125.209 119.914 0.042 0.000 2.333 71 V HA 0.286 4.406 4.120 -0.001 0.000 0.274 71 V C -1.929 174.180 176.094 0.026 0.000 1.028 71 V CA -1.127 61.205 62.300 0.053 0.000 0.851 71 V CB 0.578 32.439 31.823 0.064 0.000 1.000 71 V HN 0.864 nan 8.190 nan 0.000 0.456 72 P HA 0.318 nan 4.420 nan 0.000 0.272 72 P C -0.164 177.131 177.300 -0.008 0.000 1.223 72 P CA -0.209 62.890 63.100 -0.000 0.000 0.784 72 P CB 0.554 32.250 31.700 -0.007 0.000 0.923 73 A N 3.682 126.490 122.820 -0.020 0.000 2.492 73 A HA 0.340 4.659 4.320 -0.001 0.000 0.254 73 A C -1.925 175.628 177.584 -0.051 0.000 1.091 73 A CA -0.855 51.163 52.037 -0.031 0.000 0.768 73 A CB -1.255 17.723 19.000 -0.037 0.000 1.028 73 A HN 0.414 nan 8.150 nan 0.000 0.498 74 P HA 0.160 nan 4.420 nan 0.000 0.268 74 P C 0.845 178.048 177.300 -0.162 0.000 1.204 74 P CA -0.048 62.994 63.100 -0.097 0.000 0.768 74 P CB 0.862 32.513 31.700 -0.081 0.000 0.842 75 V N -0.010 119.787 119.914 -0.195 0.000 3.379 75 V HA -0.006 4.113 4.120 -0.001 0.000 0.249 75 V C 1.716 177.590 176.094 -0.366 0.000 1.184 75 V CA 1.093 63.258 62.300 -0.225 0.000 1.106 75 V CB -0.537 31.195 31.823 -0.152 0.000 0.826 75 V HN 0.320 nan 8.190 nan 0.000 0.465 76 S N 1.396 116.814 115.700 -0.470 0.000 2.383 76 S HA -0.227 4.243 4.470 -0.001 0.000 0.229 76 S C 2.108 175.829 174.600 -1.465 0.000 1.030 76 S CA 1.978 59.741 58.200 -0.729 0.000 1.002 76 S CB -0.755 62.142 63.200 -0.503 0.000 0.829 76 S HN 1.000 nan 8.310 nan 0.000 0.467 77 C N 1.772 120.087 119.300 -1.642 0.000 2.411 77 C HA 0.106 4.565 4.460 -0.001 0.000 0.279 77 C C 2.702 177.265 174.990 -0.712 0.000 1.288 77 C CA 0.064 58.070 59.018 -1.686 0.000 1.764 77 C CB -1.718 25.539 27.740 -0.805 0.000 1.974 77 C HN 0.514 nan 8.230 nan 0.000 0.498 78 A N 0.721 123.251 122.820 -0.483 0.000 2.076 78 A HA -0.156 4.163 4.320 -0.001 0.000 0.220 78 A C 2.102 179.566 177.584 -0.200 0.000 1.160 78 A CA 2.168 54.062 52.037 -0.239 0.000 0.653 78 A CB -0.531 18.355 19.000 -0.190 0.000 0.801 78 A HN 0.683 nan 8.150 nan 0.000 0.455 79 E N -1.673 118.326 120.200 -0.334 0.000 2.431 79 E HA 0.056 4.405 4.350 -0.001 0.000 0.200 79 E C -0.228 176.321 176.600 -0.083 0.000 0.995 79 E CA -0.406 55.877 56.400 -0.195 0.000 0.915 79 E CB 0.059 29.635 29.700 -0.207 0.000 0.930 79 E HN 0.596 nan 8.360 nan 0.000 0.496 80 W N 1.305 122.487 121.300 -0.196 0.000 2.308 80 W HA 0.124 4.783 4.660 -0.001 0.000 0.324 80 W C 0.960 177.389 176.519 -0.151 0.000 1.387 80 W CA -0.026 57.084 57.345 -0.391 0.000 1.250 80 W CB 0.525 29.410 29.460 -0.959 0.000 1.257 80 W HN 0.076 nan 8.180 nan 0.000 0.554 81 S N 0.242 116.016 115.700 0.123 0.000 2.733 81 S HA 0.224 4.694 4.470 -0.001 0.000 0.247 81 S C 0.220 175.017 174.600 0.329 0.000 1.043 81 S CA 0.015 58.401 58.200 0.310 0.000 1.066 81 S CB 0.088 63.417 63.200 0.214 0.000 1.045 81 S HN 0.321 nan 8.310 nan 0.000 0.586 82 S N 0.020 115.733 115.700 0.022 0.000 2.607 82 S HA 0.661 5.130 4.470 -0.001 0.000 0.273 82 S C -2.888 171.498 174.600 -0.356 0.000 1.148 82 S CA -1.169 57.063 58.200 0.054 0.000 0.833 82 S CB 1.210 64.450 63.200 0.067 0.000 1.130 82 S HN -0.112 nan 8.310 nan 0.000 0.470 83 P HA -0.108 nan 4.420 nan 0.000 0.216 83 P C 1.318 178.562 177.300 -0.093 0.000 1.150 83 P CA 1.385 64.369 63.100 -0.194 0.000 0.843 83 P CB 0.080 31.592 31.700 -0.313 0.000 0.787 84 E N -0.424 119.725 120.200 -0.085 0.000 2.118 84 E HA -0.224 4.126 4.350 -0.001 0.000 0.195 84 E C 1.423 177.955 176.600 -0.113 0.000 0.992 84 E CA 1.242 57.618 56.400 -0.040 0.000 0.804 84 E CB -0.318 29.360 29.700 -0.037 0.000 0.741 84 E HN 0.156 nan 8.360 nan 0.000 0.458 85 D N -0.060 120.205 120.400 -0.226 0.000 2.104 85 D HA -0.160 4.479 4.640 -0.001 0.000 0.194 85 D C 2.068 178.037 176.300 -0.552 0.000 0.994 85 D CA 1.248 55.095 54.000 -0.255 0.000 0.830 85 D CB -0.314 40.376 40.800 -0.184 0.000 0.959 85 D HN 0.121 nan 8.370 nan 0.000 0.452 86 V N -0.060 119.203 119.914 -1.085 0.000 2.237 86 V HA -0.228 3.891 4.120 -0.001 0.000 0.245 86 V C 2.224 177.803 176.094 -0.860 0.000 1.046 86 V CA 1.554 62.825 62.300 -1.715 0.000 1.007 86 V CB -0.897 29.698 31.823 -2.046 0.000 0.638 86 V HN 0.267 nan 8.190 nan 0.000 0.445 87 W N -0.024 121.024 121.300 -0.419 0.000 2.350 87 W HA -0.214 4.446 4.660 -0.000 0.000 0.289 87 W C 2.730 179.152 176.519 -0.162 0.000 1.215 87 W CA 1.513 58.734 57.345 -0.206 0.000 1.236 87 W CB -0.319 29.057 29.460 -0.139 0.000 1.130 87 W HN 0.242 nan 8.180 nan 0.000 0.541 88 Q N 0.266 120.084 119.800 0.030 0.000 2.079 88 Q HA -0.145 4.194 4.340 -0.001 0.000 0.200 88 Q C 2.047 178.050 176.000 0.004 0.000 0.974 88 Q CA 2.445 58.259 55.803 0.019 0.000 0.840 88 Q CB -0.644 28.093 28.738 -0.001 0.000 0.898 88 Q HN 0.023 nan 8.270 nan 0.000 0.430 89 S N 0.038 115.721 115.700 -0.030 0.000 2.399 89 S HA -0.060 4.410 4.470 -0.001 0.000 0.231 89 S C 1.632 176.210 174.600 -0.037 0.000 1.022 89 S CA 0.962 59.185 58.200 0.037 0.000 0.983 89 S CB -0.198 63.166 63.200 0.273 0.000 0.803 89 S HN 0.361 nan 8.310 nan 0.000 0.480 90 I N 1.146 121.643 120.570 -0.122 0.000 2.252 90 I HA -0.061 4.108 4.170 -0.001 0.000 0.245 90 I C 2.192 178.305 176.117 -0.007 0.000 1.102 90 I CA 0.790 61.996 61.300 -0.155 0.000 1.385 90 I CB -1.372 36.513 38.000 -0.193 0.000 1.064 90 I HN 0.261 nan 8.210 nan 0.000 0.414 91 L N 1.218 122.481 121.223 0.068 0.000 2.013 91 L HA -0.230 4.110 4.340 -0.001 0.000 0.212 91 L C 2.433 179.332 176.870 0.047 0.000 1.073 91 L CA 1.940 56.830 54.840 0.083 0.000 0.753 91 L CB -0.661 41.446 42.059 0.081 0.000 0.890 91 L HN 0.246 nan 8.230 nan 0.000 0.432 92 E N -1.023 119.192 120.200 0.025 0.000 2.153 92 E HA -0.253 4.097 4.350 -0.001 0.000 0.194 92 E C 2.102 178.706 176.600 0.006 0.000 0.988 92 E CA 1.316 57.725 56.400 0.015 0.000 0.811 92 E CB -0.276 29.430 29.700 0.011 0.000 0.746 92 E HN 0.446 nan 8.360 nan 0.000 0.466 93 L N 1.324 122.540 121.223 -0.012 0.000 2.027 93 L HA -0.170 4.169 4.340 -0.001 0.000 0.206 93 L C 2.001 178.880 176.870 0.016 0.000 1.074 93 L CA 1.745 56.570 54.840 -0.025 0.000 0.745 93 L CB -0.092 41.906 42.059 -0.102 0.000 0.898 93 L HN -0.036 nan 8.230 nan 0.000 0.433 94 E N -0.366 119.865 120.200 0.050 0.000 2.150 94 E HA -0.224 4.126 4.350 -0.001 0.000 0.193 94 E C 2.140 178.783 176.600 0.071 0.000 0.985 94 E CA 1.247 57.706 56.400 0.098 0.000 0.814 94 E CB -0.211 29.582 29.700 0.155 0.000 0.752 94 E HN 0.705 nan 8.360 nan 0.000 0.466 95 Q N 0.424 120.256 119.800 0.052 0.000 2.119 95 Q HA -0.069 4.271 4.340 -0.001 0.000 0.201 95 Q C 2.216 178.230 176.000 0.025 0.000 0.972 95 Q CA 1.356 57.182 55.803 0.038 0.000 0.847 95 Q CB -0.205 28.551 28.738 0.030 0.000 0.903 95 Q HN 0.212 nan 8.270 nan 0.000 0.433 96 A N 1.749 124.578 122.820 0.015 0.000 1.902 96 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 96 A C 1.778 179.360 177.584 -0.004 0.000 1.181 96 A CA 1.617 53.654 52.037 0.001 0.000 0.623 96 A CB -0.498 18.497 19.000 -0.008 0.000 0.818 96 A HN 0.289 nan 8.150 nan 0.000 0.443 97 N N -0.089 118.616 118.700 0.008 0.000 2.120 97 N HA -0.110 4.630 4.740 -0.001 0.000 0.188 97 N C 1.735 177.251 175.510 0.009 0.000 1.024 97 N CA 1.929 54.979 53.050 -0.001 0.000 0.852 97 N CB -1.016 37.495 38.487 0.040 0.000 1.003 97 N HN 0.491 nan 8.380 nan 0.000 0.424 98 T N 1.534 116.112 114.554 0.040 0.000 2.684 98 T HA -0.088 4.261 4.350 -0.001 0.000 0.267 98 T C 1.996 176.721 174.700 0.043 0.000 1.036 98 T CA 1.103 63.238 62.100 0.058 0.000 1.148 98 T CB -0.071 68.833 68.868 0.061 0.000 0.863 98 T HN 0.294 nan 8.240 nan 0.000 0.436 99 R N 1.223 121.735 120.500 0.020 0.000 2.081 99 R HA -0.089 4.251 4.340 -0.001 0.000 0.235 99 R C 3.017 179.316 176.300 -0.001 0.000 1.131 99 R CA 1.758 57.864 56.100 0.009 0.000 0.960 99 R CB -0.550 29.750 30.300 0.001 0.000 0.856 99 R HN 0.524 nan 8.270 nan 0.000 0.436 100 S N 1.141 116.827 115.700 -0.022 0.000 2.382 100 S HA -0.097 4.373 4.470 -0.001 0.000 0.228 100 S C 2.088 176.656 174.600 -0.053 0.000 1.027 100 S CA 0.894 59.062 58.200 -0.052 0.000 0.991 100 S CB -0.457 62.687 63.200 -0.093 0.000 0.823 100 S HN 0.203 nan 8.310 nan 0.000 0.469 101 L N 0.615 121.819 121.223 -0.032 0.000 2.131 101 L HA 0.014 4.354 4.340 -0.001 0.000 0.210 101 L C 2.541 179.505 176.870 0.158 0.000 1.092 101 L CA 1.035 55.891 54.840 0.027 0.000 0.759 101 L CB -0.537 41.551 42.059 0.048 0.000 0.903 101 L HN 0.318 nan 8.230 nan 0.000 0.435 102 L N -0.825 120.465 121.223 0.112 0.000 2.131 102 L HA -0.109 4.231 4.340 -0.001 0.000 0.206 102 L C 2.242 179.136 176.870 0.041 0.000 1.087 102 L CA 0.582 55.462 54.840 0.068 0.000 0.767 102 L CB -0.521 41.542 42.059 0.007 0.000 0.917 102 L HN 0.301 nan 8.230 nan 0.000 0.441 103 N N 0.298 119.013 118.700 0.025 0.000 2.142 103 N HA -0.167 4.573 4.740 -0.001 0.000 0.186 103 N C 1.775 177.300 175.510 0.026 0.000 1.023 103 N CA 1.035 54.093 53.050 0.013 0.000 0.852 103 N CB -0.343 38.143 38.487 -0.002 0.000 0.998 103 N HN 0.122 nan 8.380 nan 0.000 0.424 104 L N 1.202 122.443 121.223 0.031 0.000 2.012 104 L HA -0.065 4.275 4.340 -0.001 0.000 0.210 104 L C 2.055 178.981 176.870 0.094 0.000 1.073 104 L CA 1.675 56.546 54.840 0.053 0.000 0.748 104 L CB -1.001 41.066 42.059 0.013 0.000 0.891 104 L HN 0.145 nan 8.230 nan 0.000 0.431 105 A N -0.933 121.964 122.820 0.128 0.000 1.933 105 A HA -0.280 4.039 4.320 -0.001 0.000 0.218 105 A C 2.311 179.931 177.584 0.060 0.000 1.175 105 A CA 1.788 53.910 52.037 0.141 0.000 0.628 105 A CB -0.738 18.394 19.000 0.219 0.000 0.814 105 A HN 0.620 nan 8.150 nan 0.000 0.444 106 E N -0.233 119.987 120.200 0.033 0.000 2.110 106 E HA -0.088 4.262 4.350 -0.001 0.000 0.193 106 E C 2.003 178.597 176.600 -0.010 0.000 0.988 106 E CA 1.099 57.500 56.400 0.001 0.000 0.804 106 E CB -0.245 29.453 29.700 -0.004 0.000 0.745 106 E HN 0.552 nan 8.360 nan 0.000 0.458 107 A N 0.833 123.657 122.820 0.007 0.000 1.929 107 A HA 0.048 4.367 4.320 -0.001 0.000 0.216 107 A C 2.375 179.952 177.584 -0.012 0.000 1.176 107 A CA 1.362 53.399 52.037 -0.000 0.000 0.628 107 A CB -0.687 18.329 19.000 0.027 0.000 0.816 107 A HN 0.393 nan 8.150 nan 0.000 0.444 108 A N -0.700 122.131 122.820 0.020 0.000 1.883 108 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 108 A C 2.470 179.997 177.584 -0.096 0.000 1.186 108 A CA 2.191 54.229 52.037 0.003 0.000 0.624 108 A CB -1.061 17.981 19.000 0.069 0.000 0.822 108 A HN 0.489 nan 8.150 nan 0.000 0.444 109 S N -0.997 114.651 115.700 -0.088 0.000 2.353 109 S HA -0.167 4.302 4.470 -0.001 0.000 0.222 109 S C 2.097 176.565 174.600 -0.221 0.000 1.035 109 S CA 2.249 60.369 58.200 -0.133 0.000 1.025 109 S CB -0.611 62.553 63.200 -0.060 0.000 0.902 109 S HN 0.657 nan 8.310 nan 0.000 0.440 110 T N 1.162 115.602 114.554 -0.189 0.000 2.759 110 T HA -0.135 4.214 4.350 -0.001 0.000 0.269 110 T C 1.757 176.217 174.700 -0.400 0.000 1.042 110 T CA 1.489 63.444 62.100 -0.243 0.000 1.140 110 T CB -0.590 68.201 68.868 -0.129 0.000 0.864 110 T HN 0.798 nan 8.240 nan 0.000 0.455 111 C N 0.785 119.900 119.300 -0.309 0.000 2.668 111 C HA 0.417 4.877 4.460 -0.001 0.000 0.301 111 C C 0.463 175.309 174.990 -0.240 0.000 1.351 111 C CA -1.024 57.831 59.018 -0.272 0.000 1.757 111 C CB -1.601 26.073 27.740 -0.109 0.000 2.179 111 C HN 0.600 nan 8.230 nan 0.000 0.586 112 H N -0.037 118.911 119.070 -0.204 0.000 2.741 112 H HA -0.150 4.406 4.556 -0.001 0.000 0.305 112 H C -0.184 174.849 175.328 -0.491 0.000 1.169 112 H CA 1.646 57.423 56.048 -0.452 0.000 1.144 112 H CB -1.800 27.861 29.762 -0.169 0.000 1.397 112 H HN 0.659 nan 8.280 nan 0.000 0.409 113 D N 0.106 120.358 120.400 -0.248 0.000 2.517 113 D HA 0.089 4.728 4.640 -0.001 0.000 0.220 113 D C 0.948 177.214 176.300 -0.057 0.000 1.158 113 D CA -0.342 53.616 54.000 -0.070 0.000 0.992 113 D CB -0.630 40.181 40.800 0.018 0.000 1.058 113 D HN 0.129 nan 8.370 nan 0.000 0.516 114 F N 1.479 121.511 119.950 0.136 0.000 2.234 114 F HA -0.091 4.435 4.527 -0.001 0.000 0.299 114 F C 2.482 178.363 175.800 0.135 0.000 1.087 114 F CA 0.826 58.901 58.000 0.124 0.000 1.340 114 F CB -0.389 38.670 39.000 0.098 0.000 1.031 114 F HN 0.397 nan 8.300 nan 0.000 0.500 115 A N -0.074 122.935 122.820 0.315 0.000 1.877 115 A HA -0.115 4.205 4.320 -0.001 0.000 0.216 115 A C 2.383 180.140 177.584 0.288 0.000 1.186 115 A CA 1.909 54.129 52.037 0.305 0.000 0.620 115 A CB -1.194 18.001 19.000 0.324 0.000 0.822 115 A HN 0.158 nan 8.150 nan 0.000 0.443 116 V N 0.015 120.095 119.914 0.277 0.000 2.295 116 V HA -0.325 3.795 4.120 -0.001 0.000 0.246 116 V C 2.658 178.861 176.094 0.181 0.000 1.049 116 V CA 2.226 64.665 62.300 0.232 0.000 1.024 116 V CB -0.730 31.280 31.823 0.312 0.000 0.648 116 V HN 0.566 nan 8.190 nan 0.000 0.447 117 M N -0.194 119.504 119.600 0.163 0.000 2.082 117 M HA -0.260 4.220 4.480 -0.001 0.000 0.258 117 M C 2.353 178.743 176.300 0.150 0.000 1.069 117 M CA 2.397 57.791 55.300 0.157 0.000 1.102 117 M CB -0.632 32.047 32.600 0.133 0.000 1.336 117 M HN 0.441 nan 8.290 nan 0.000 0.404 118 A N -0.213 122.703 122.820 0.160 0.000 1.902 118 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 118 A C 1.958 179.578 177.584 0.060 0.000 1.181 118 A CA 1.340 53.450 52.037 0.122 0.000 0.623 118 A CB -0.984 18.107 19.000 0.152 0.000 0.818 118 A HN 0.528 nan 8.150 nan 0.000 0.443 119 F N 0.687 120.550 119.950 -0.145 0.000 2.126 119 F HA -0.126 4.401 4.527 -0.001 0.000 0.299 119 F C 1.759 177.454 175.800 -0.175 0.000 1.096 119 F CA 1.661 59.467 58.000 -0.324 0.000 1.255 119 F CB -0.215 38.244 39.000 -0.902 0.000 0.997 119 F HN 0.135 nan 8.300 nan 0.000 0.479 120 L N -0.250 120.841 121.223 -0.220 0.000 2.313 120 L HA -0.129 4.210 4.340 -0.001 0.000 0.214 120 L C 1.966 178.633 176.870 -0.339 0.000 1.119 120 L CA 0.906 55.562 54.840 -0.306 0.000 0.809 120 L CB -0.938 40.962 42.059 -0.265 0.000 0.933 120 L HN 0.198 nan 8.230 nan 0.000 0.449 121 N N 0.543 119.160 118.700 -0.140 0.000 2.037 121 N HA -0.204 4.536 4.740 -0.001 0.000 0.196 121 N C -0.982 174.448 175.510 -0.134 0.000 1.034 121 N CA 1.549 54.585 53.050 -0.023 0.000 0.861 121 N CB -0.805 37.696 38.487 0.024 0.000 1.039 121 N HN 0.262 nan 8.380 nan 0.000 0.427 122 P HA -0.098 nan 4.420 nan 0.000 0.220 122 P C 0.636 177.633 177.300 -0.506 0.000 1.148 122 P CA 1.062 63.918 63.100 -0.408 0.000 0.803 122 P CB -0.053 31.302 31.700 -0.575 0.000 0.782 123 F N -1.034 118.688 119.950 -0.380 0.000 2.146 123 F HA -0.117 4.409 4.527 -0.001 0.000 0.298 123 F C 2.511 178.179 175.800 -0.219 0.000 1.096 123 F CA 1.432 59.219 58.000 -0.354 0.000 1.275 123 F CB -1.512 37.243 39.000 -0.410 0.000 1.008 123 F HN 0.088 nan 8.300 nan 0.000 0.480 124 H N -0.192 118.918 119.070 0.066 0.000 2.319 124 H HA -0.165 4.390 4.556 -0.001 0.000 0.299 124 H C 2.254 177.582 175.328 -0.001 0.000 1.092 124 H CA 1.636 57.702 56.048 0.030 0.000 1.302 124 H CB -0.375 29.397 29.762 0.017 0.000 1.373 124 H HN 0.177 nan 8.280 nan 0.000 0.497 125 L N 0.215 121.481 121.223 0.071 0.000 2.017 125 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 125 L C 2.731 179.598 176.870 -0.005 0.000 1.073 125 L CA 1.453 56.301 54.840 0.014 0.000 0.745 125 L CB -0.523 41.518 42.059 -0.030 0.000 0.894 125 L HN 0.353 nan 8.230 nan 0.000 0.432 126 Q N -0.368 119.399 119.800 -0.055 0.000 2.112 126 Q HA -0.278 4.061 4.340 -0.001 0.000 0.206 126 Q C 2.338 178.361 176.000 0.038 0.000 0.987 126 Q CA 1.675 57.455 55.803 -0.039 0.000 0.858 126 Q CB 0.055 28.716 28.738 -0.129 0.000 0.905 126 Q HN 0.392 nan 8.270 nan 0.000 0.420 127 Q N -0.427 119.413 119.800 0.066 0.000 2.135 127 Q HA -0.129 4.210 4.340 -0.001 0.000 0.204 127 Q C 2.199 178.248 176.000 0.082 0.000 0.981 127 Q CA 1.309 57.170 55.803 0.096 0.000 0.856 127 Q CB -0.372 28.434 28.738 0.113 0.000 0.902 127 Q HN 0.329 nan 8.270 nan 0.000 0.425 128 V N 1.968 121.922 119.914 0.065 0.000 2.343 128 V HA -0.258 3.861 4.120 -0.001 0.000 0.247 128 V C 1.884 178.008 176.094 0.049 0.000 1.051 128 V CA 1.817 64.147 62.300 0.050 0.000 1.036 128 V CB -0.555 31.290 31.823 0.036 0.000 0.654 128 V HN 0.346 nan 8.190 nan 0.000 0.451 129 N N -0.191 118.536 118.700 0.046 0.000 2.142 129 N HA -0.136 4.604 4.740 -0.001 0.000 0.186 129 N C 1.863 177.419 175.510 0.077 0.000 1.023 129 N CA 1.170 54.249 53.050 0.048 0.000 0.852 129 N CB -0.309 38.199 38.487 0.035 0.000 0.998 129 N HN 0.478 nan 8.380 nan 0.000 0.424 130 E N 1.307 121.568 120.200 0.101 0.000 2.031 130 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 130 E C 1.778 178.470 176.600 0.153 0.000 0.994 130 E CA 0.787 57.277 56.400 0.149 0.000 0.800 130 E CB -0.181 29.624 29.700 0.174 0.000 0.752 130 E HN 0.500 nan 8.360 nan 0.000 0.447 131 E N 0.520 120.792 120.200 0.121 0.000 2.085 131 E HA -0.226 4.124 4.350 -0.001 0.000 0.194 131 E C 1.869 178.516 176.600 0.078 0.000 0.994 131 E CA 1.485 57.946 56.400 0.101 0.000 0.801 131 E CB -0.111 29.634 29.700 0.076 0.000 0.743 131 E HN 0.225 nan 8.360 nan 0.000 0.453 132 D N 0.671 121.108 120.400 0.061 0.000 2.144 132 D HA -0.160 4.479 4.640 -0.001 0.000 0.200 132 D C 1.954 178.274 176.300 0.033 0.000 0.978 132 D CA 1.139 55.161 54.000 0.036 0.000 0.833 132 D CB 0.056 40.872 40.800 0.026 0.000 0.961 132 D HN -0.061 nan 8.370 nan 0.000 0.470 133 K N -0.139 120.299 120.400 0.062 0.000 2.026 133 K HA -0.098 4.222 4.320 -0.001 0.000 0.208 133 K C 2.189 178.822 176.600 0.054 0.000 1.048 133 K CA 1.184 57.510 56.287 0.065 0.000 0.929 133 K CB -0.130 32.447 32.500 0.130 0.000 0.713 133 K HN 0.245 nan 8.250 nan 0.000 0.439 134 I N 0.360 121.008 120.570 0.130 0.000 2.233 134 I HA -0.149 4.021 4.170 -0.001 0.000 0.243 134 I C 2.482 178.624 176.117 0.041 0.000 1.093 134 I CA 1.254 62.648 61.300 0.155 0.000 1.380 134 I CB -0.588 37.586 38.000 0.289 0.000 1.067 134 I HN 0.322 nan 8.210 nan 0.000 0.413 135 G N -0.065 108.758 108.800 0.038 0.000 2.476 135 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.218 135 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.218 135 G C 1.798 176.665 174.900 -0.056 0.000 1.164 135 G CA 1.306 46.406 45.100 0.000 0.000 0.768 135 G HN 0.419 nan 8.290 nan 0.000 0.560 136 S N 0.189 115.847 115.700 -0.070 0.000 2.356 136 S HA -0.061 4.408 4.470 -0.001 0.000 0.223 136 S C 2.444 176.924 174.600 -0.200 0.000 1.032 136 S CA 1.225 59.359 58.200 -0.111 0.000 1.005 136 S CB -0.291 62.855 63.200 -0.091 0.000 0.867 136 S HN 0.366 nan 8.310 nan 0.000 0.449 137 I N 1.084 121.479 120.570 -0.292 0.000 2.179 137 I HA -0.148 4.021 4.170 -0.001 0.000 0.242 137 I C 2.404 178.191 176.117 -0.549 0.000 1.088 137 I CA 1.030 62.008 61.300 -0.536 0.000 1.357 137 I CB -0.433 37.019 38.000 -0.913 0.000 1.051 137 I HN 0.329 nan 8.210 nan 0.000 0.409 138 L N 1.229 122.208 121.223 -0.406 0.000 2.051 138 L HA -0.256 4.084 4.340 -0.001 0.000 0.214 138 L C 2.529 179.294 176.870 -0.175 0.000 1.076 138 L CA 2.267 56.964 54.840 -0.238 0.000 0.758 138 L CB -0.768 41.252 42.059 -0.066 0.000 0.890 138 L HN 0.236 nan 8.230 nan 0.000 0.433 139 A N -0.863 121.868 122.820 -0.149 0.000 1.902 139 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 139 A C 2.316 179.826 177.584 -0.124 0.000 1.181 139 A CA 2.003 53.973 52.037 -0.111 0.000 0.623 139 A CB -0.474 18.473 19.000 -0.089 0.000 0.818 139 A HN 0.533 nan 8.150 nan 0.000 0.443 140 K N -0.514 119.784 120.400 -0.170 0.000 2.025 140 K HA -0.031 4.288 4.320 -0.001 0.000 0.207 140 K C 1.851 178.360 176.600 -0.153 0.000 1.049 140 K CA 1.304 57.494 56.287 -0.161 0.000 0.933 140 K CB -0.383 31.995 32.500 -0.203 0.000 0.714 140 K HN 0.260 nan 8.250 nan 0.000 0.438 141 V N 1.435 121.217 119.914 -0.220 0.000 2.287 141 V HA -0.279 3.841 4.120 -0.001 0.000 0.248 141 V C 2.125 178.158 176.094 -0.103 0.000 1.053 141 V CA 2.219 64.407 62.300 -0.187 0.000 1.027 141 V CB -0.693 30.947 31.823 -0.305 0.000 0.646 141 V HN 0.420 nan 8.190 nan 0.000 0.447 142 T N -0.669 113.827 114.554 -0.095 0.000 2.746 142 T HA -0.217 4.133 4.350 -0.001 0.000 0.267 142 T C 1.769 176.446 174.700 -0.037 0.000 1.039 142 T CA 1.808 63.875 62.100 -0.054 0.000 1.142 142 T CB -0.361 68.478 68.868 -0.049 0.000 0.866 142 T HN 0.507 nan 8.240 nan 0.000 0.444 143 D N 0.907 121.279 120.400 -0.046 0.000 2.097 143 D HA -0.064 4.575 4.640 -0.001 0.000 0.197 143 D C 2.197 178.486 176.300 -0.018 0.000 0.984 143 D CA 1.039 55.020 54.000 -0.032 0.000 0.826 143 D CB -0.104 40.672 40.800 -0.040 0.000 0.973 143 D HN 0.433 nan 8.370 nan 0.000 0.460 144 E N -0.391 119.796 120.200 -0.021 0.000 2.204 144 E HA -0.138 4.212 4.350 -0.001 0.000 0.194 144 E C 1.278 177.896 176.600 0.029 0.000 0.989 144 E CA 0.418 56.821 56.400 0.004 0.000 0.824 144 E CB -0.071 29.632 29.700 0.005 0.000 0.756 144 E HN 0.157 nan 8.360 nan 0.000 0.477 145 N N 0.765 119.478 118.700 0.022 0.000 2.521 145 N HA -0.031 4.708 4.740 -0.001 0.000 0.188 145 N C 1.043 176.578 175.510 0.042 0.000 1.146 145 N CA 0.243 53.320 53.050 0.046 0.000 0.893 145 N CB 0.160 38.669 38.487 0.036 0.000 0.975 145 N HN 0.040 nan 8.380 nan 0.000 0.451 146 R N -1.505 119.011 120.500 0.027 0.000 2.280 146 R HA 0.092 4.432 4.340 -0.001 0.000 0.207 146 R C -0.067 176.251 176.300 0.030 0.000 1.043 146 R CA 0.693 56.808 56.100 0.024 0.000 1.006 146 R CB 0.134 30.442 30.300 0.013 0.000 0.885 146 R HN 0.043 nan 8.270 nan 0.000 0.467 147 T N 2.268 116.845 114.554 0.037 0.000 2.792 147 T HA 0.297 4.646 4.350 -0.001 0.000 0.280 147 T C -2.566 172.169 174.700 0.058 0.000 0.990 147 T CA -1.749 60.375 62.100 0.040 0.000 0.960 147 T CB 2.135 71.023 68.868 0.033 0.000 0.939 147 T HN -0.180 nan 8.240 nan 0.000 0.439 148 P HA 0.248 nan 4.420 nan 0.000 0.264 148 P C 1.116 178.458 177.300 0.071 0.000 1.193 148 P CA 0.792 63.934 63.100 0.069 0.000 0.763 148 P CB 0.357 32.089 31.700 0.054 0.000 0.810 149 G N 2.226 111.083 108.800 0.096 0.000 2.267 149 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.257 149 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.257 149 G C 0.738 175.697 174.900 0.098 0.000 0.998 149 G CA 0.376 45.527 45.100 0.085 0.000 0.620 149 G HN 0.553 nan 8.290 nan 0.000 0.529 150 L N 0.483 121.765 121.223 0.098 0.000 2.056 150 L HA 0.340 4.680 4.340 -0.001 0.000 0.207 150 L C 2.544 179.491 176.870 0.128 0.000 1.078 150 L CA 2.653 57.546 54.840 0.089 0.000 0.749 150 L CB -0.553 41.543 42.059 0.061 0.000 0.901 150 L HN 0.384 nan 8.230 nan 0.000 0.433 151 L N -0.251 121.078 121.223 0.178 0.000 2.043 151 L HA -0.236 4.104 4.340 -0.001 0.000 0.212 151 L C 2.692 179.811 176.870 0.415 0.000 1.075 151 L CA 1.779 56.768 54.840 0.250 0.000 0.752 151 L CB -0.725 41.481 42.059 0.245 0.000 0.891 151 L HN 0.274 nan 8.230 nan 0.000 0.432 152 R N -0.561 120.177 120.500 0.396 0.000 2.105 152 R HA -0.171 4.168 4.340 -0.001 0.000 0.239 152 R C 2.671 179.053 176.300 0.137 0.000 1.135 152 R CA 1.620 57.834 56.100 0.189 0.000 0.967 152 R CB -1.018 29.259 30.300 -0.039 0.000 0.861 152 R HN 0.597 nan 8.270 nan 0.000 0.442 153 S N -0.771 115.000 115.700 0.118 0.000 2.383 153 S HA -0.068 4.402 4.470 -0.001 0.000 0.229 153 S C 1.304 175.963 174.600 0.100 0.000 1.030 153 S CA 1.090 59.338 58.200 0.080 0.000 1.002 153 S CB -0.043 63.193 63.200 0.061 0.000 0.829 153 S HN 0.321 nan 8.310 nan 0.000 0.467 154 L N 1.325 122.635 121.223 0.145 0.000 2.667 154 L HA 0.283 4.623 4.340 -0.001 0.000 0.232 154 L C 1.511 178.538 176.870 0.261 0.000 1.138 154 L CA 0.596 55.520 54.840 0.140 0.000 0.921 154 L CB -0.541 41.567 42.059 0.083 0.000 1.180 154 L HN 0.372 nan 8.230 nan 0.000 0.487 155 D N -0.056 120.534 120.400 0.316 0.000 2.234 155 D HA -0.109 4.530 4.640 -0.001 0.000 0.205 155 D C 1.951 178.422 176.300 0.285 0.000 0.962 155 D CA 0.837 55.066 54.000 0.382 0.000 0.855 155 D CB 0.677 41.702 40.800 0.375 0.000 0.951 155 D HN 0.106 nan 8.370 nan 0.000 0.500 156 V N -0.493 119.526 119.914 0.176 0.000 2.426 156 V HA -0.065 4.054 4.120 -0.001 0.000 0.242 156 V C 2.480 178.637 176.094 0.105 0.000 1.036 156 V CA 0.741 63.111 62.300 0.117 0.000 1.044 156 V CB -0.480 31.381 31.823 0.063 0.000 0.688 156 V HN 0.058 nan 8.190 nan 0.000 0.462 157 V N -0.081 119.884 119.914 0.085 0.000 2.216 157 V HA -0.162 3.958 4.120 -0.001 0.000 0.242 157 V C 1.593 177.700 176.094 0.022 0.000 1.042 157 V CA 1.737 64.063 62.300 0.043 0.000 0.991 157 V CB -0.728 31.107 31.823 0.020 0.000 0.633 157 V HN 0.467 nan 8.190 nan 0.000 0.449 158 S N -1.480 114.207 115.700 -0.022 0.000 2.612 158 S HA 0.382 4.852 4.470 -0.001 0.000 0.253 158 S C -0.274 174.316 174.600 -0.016 0.000 1.346 158 S CA -0.264 57.833 58.200 -0.171 0.000 0.976 158 S CB -0.109 62.813 63.200 -0.464 0.000 0.949 158 S HN 0.358 nan 8.310 nan 0.000 0.584 159 F N 0.000 119.974 119.950 0.040 0.000 2.286 159 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 159 F CA 0.000 58.054 58.000 0.090 0.000 1.383 159 F CB 0.000 39.053 39.000 0.089 0.000 1.145 159 F HN 0.000 nan 8.300 nan 0.000 0.574