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 3e6s_1_E 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 LRSLDVVS 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 0.000 174.595 174.600 -0.008 0.000 1.055 1 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 1 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 2 E N 1.872 122.069 120.200 -0.005 0.000 2.110 2 E HA -0.206 4.144 4.350 0.001 0.000 0.193 2 E C 1.285 177.894 176.600 0.014 0.000 0.988 2 E CA 2.064 58.466 56.400 0.003 0.000 0.804 2 E CB -0.178 29.523 29.700 0.001 0.000 0.745 2 E HN 0.792 nan 8.360 nan 0.000 0.458 3 E N 0.523 120.730 120.200 0.011 0.000 2.077 3 E HA -0.173 4.178 4.350 0.001 0.000 0.193 3 E C 2.192 178.816 176.600 0.040 0.000 0.989 3 E CA 1.116 57.528 56.400 0.019 0.000 0.800 3 E CB -0.484 29.222 29.700 0.010 0.000 0.746 3 E HN 0.271 nan 8.360 nan 0.000 0.452 4 L N 0.480 121.728 121.223 0.042 0.000 2.042 4 L HA -0.098 4.243 4.340 0.001 0.000 0.210 4 L C 2.274 179.218 176.870 0.122 0.000 1.076 4 L CA 1.800 56.689 54.840 0.082 0.000 0.749 4 L CB -0.694 41.402 42.059 0.061 0.000 0.893 4 L HN 0.421 nan 8.230 nan 0.000 0.432 5 L N -1.147 120.121 121.223 0.075 0.000 2.017 5 L HA -0.213 4.128 4.340 0.001 0.000 0.208 5 L C 2.113 179.051 176.870 0.113 0.000 1.073 5 L CA 1.845 56.732 54.840 0.080 0.000 0.745 5 L CB -0.615 41.460 42.059 0.027 0.000 0.894 5 L HN 0.257 nan 8.230 nan 0.000 0.432 6 D N 0.231 120.676 120.400 0.075 0.000 2.106 6 D HA -0.228 4.413 4.640 0.001 0.000 0.191 6 D C 2.317 178.659 176.300 0.070 0.000 0.997 6 D CA 1.799 55.834 54.000 0.060 0.000 0.834 6 D CB -0.297 40.524 40.800 0.035 0.000 0.956 6 D HN 0.382 nan 8.370 nan 0.000 0.448 7 L N -0.695 120.576 121.223 0.080 0.000 2.156 7 L HA -0.091 4.250 4.340 0.001 0.000 0.208 7 L C 2.335 179.247 176.870 0.070 0.000 1.095 7 L CA 0.443 55.316 54.840 0.056 0.000 0.770 7 L CB -0.293 41.796 42.059 0.050 0.000 0.914 7 L HN -0.018 nan 8.230 nan 0.000 0.439 8 F N 0.808 120.777 119.950 0.031 0.000 2.146 8 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 8 F C 2.514 178.333 175.800 0.032 0.000 1.096 8 F CA 1.438 59.482 58.000 0.072 0.000 1.275 8 F CB -0.142 38.922 39.000 0.107 0.000 1.008 8 F HN 0.104 nan 8.300 nan 0.000 0.480 9 N N 0.334 119.184 118.700 0.249 0.000 2.104 9 N HA -0.235 4.505 4.740 0.001 0.000 0.190 9 N C 2.073 177.580 175.510 -0.005 0.000 1.024 9 N CA 1.237 54.362 53.050 0.126 0.000 0.853 9 N CB -0.372 38.175 38.487 0.100 0.000 1.008 9 N HN 0.325 nan 8.380 nan 0.000 0.424 10 R N 1.033 121.515 120.500 -0.030 0.000 2.148 10 R HA -0.110 4.231 4.340 0.001 0.000 0.227 10 R C 1.985 178.173 176.300 -0.186 0.000 1.103 10 R CA 1.047 57.099 56.100 -0.081 0.000 0.983 10 R CB 0.037 30.304 30.300 -0.055 0.000 0.874 10 R HN 0.075 nan 8.270 nan 0.000 0.451 11 Q N 0.184 119.811 119.800 -0.289 0.000 2.119 11 Q HA -0.076 4.264 4.340 0.001 0.000 0.201 11 Q C 1.850 177.472 176.000 -0.630 0.000 0.972 11 Q CA 1.616 57.099 55.803 -0.533 0.000 0.847 11 Q CB -0.044 28.188 28.738 -0.843 0.000 0.903 11 Q HN 0.209 nan 8.270 nan 0.000 0.433 12 V N -0.134 119.474 119.914 -0.510 0.000 2.295 12 V HA -0.275 3.846 4.120 0.001 0.000 0.246 12 V C 2.105 177.862 176.094 -0.562 0.000 1.049 12 V CA 2.208 64.168 62.300 -0.567 0.000 1.024 12 V CB -0.993 30.647 31.823 -0.305 0.000 0.648 12 V HN 0.440 nan 8.190 nan 0.000 0.447 13 T N -0.549 113.844 114.554 -0.268 0.000 2.720 13 T HA -0.295 4.056 4.350 0.001 0.000 0.268 13 T C 1.927 176.554 174.700 -0.122 0.000 1.037 13 T CA 1.933 63.966 62.100 -0.112 0.000 1.144 13 T CB -0.257 68.584 68.868 -0.044 0.000 0.864 13 T HN 0.456 nan 8.240 nan 0.000 0.444 14 Q N 1.026 120.710 119.800 -0.192 0.000 2.084 14 Q HA -0.119 4.222 4.340 0.001 0.000 0.202 14 Q C 2.208 178.124 176.000 -0.139 0.000 0.978 14 Q CA 1.443 57.155 55.803 -0.151 0.000 0.844 14 Q CB -0.197 28.430 28.738 -0.186 0.000 0.898 14 Q HN 0.376 nan 8.270 nan 0.000 0.426 15 E N -0.477 119.563 120.200 -0.267 0.000 2.072 15 E HA -0.133 4.218 4.350 0.001 0.000 0.191 15 E C 1.769 178.381 176.600 0.020 0.000 0.985 15 E CA 0.906 57.197 56.400 -0.182 0.000 0.801 15 E CB -0.297 29.198 29.700 -0.341 0.000 0.750 15 E HN 0.394 nan 8.360 nan 0.000 0.452 16 F N 1.339 121.280 119.950 -0.016 0.000 2.206 16 F HA -0.053 4.475 4.527 0.003 0.000 0.298 16 F C 2.554 178.363 175.800 0.014 0.000 1.090 16 F CA 0.864 58.869 58.000 0.009 0.000 1.323 16 F CB -1.271 37.733 39.000 0.008 0.000 1.028 16 F HN -0.050 nan 8.300 nan 0.000 0.492 17 T N 0.199 114.854 114.554 0.170 0.000 2.746 17 T HA -0.166 4.185 4.350 0.001 0.000 0.267 17 T C 2.336 177.086 174.700 0.084 0.000 1.039 17 T CA 1.463 63.618 62.100 0.092 0.000 1.142 17 T CB -0.628 68.262 68.868 0.035 0.000 0.866 17 T HN 0.253 nan 8.240 nan 0.000 0.444 18 A N 0.974 123.847 122.820 0.088 0.000 1.902 18 A HA -0.097 4.224 4.320 0.001 0.000 0.217 18 A C 2.561 180.287 177.584 0.238 0.000 1.181 18 A CA 2.094 54.199 52.037 0.114 0.000 0.623 18 A CB -1.117 17.969 19.000 0.143 0.000 0.818 18 A HN 0.447 nan 8.150 nan 0.000 0.443 19 S N -0.986 114.860 115.700 0.243 0.000 2.365 19 S HA -0.237 4.234 4.470 0.001 0.000 0.225 19 S C 2.201 176.918 174.600 0.194 0.000 1.039 19 S CA 1.783 60.123 58.200 0.234 0.000 1.033 19 S CB -0.375 62.946 63.200 0.201 0.000 0.887 19 S HN 0.600 nan 8.310 nan 0.000 0.447 20 Q N 0.299 120.183 119.800 0.140 0.000 2.119 20 Q HA -0.013 4.328 4.340 0.001 0.000 0.201 20 Q C 2.438 178.494 176.000 0.093 0.000 0.972 20 Q CA 1.181 57.042 55.803 0.097 0.000 0.847 20 Q CB -0.753 28.023 28.738 0.063 0.000 0.903 20 Q HN 0.516 nan 8.270 nan 0.000 0.433 21 V N 0.171 120.126 119.914 0.069 0.000 2.295 21 V HA -0.264 3.856 4.120 0.001 0.000 0.246 21 V C 1.962 178.085 176.094 0.047 0.000 1.049 21 V CA 1.629 63.944 62.300 0.025 0.000 1.024 21 V CB -0.782 31.007 31.823 -0.056 0.000 0.648 21 V HN 0.300 nan 8.190 nan 0.000 0.447 22 Y N -0.720 119.624 120.300 0.074 0.000 2.165 22 Y HA -0.268 4.282 4.550 0.001 0.000 0.286 22 Y C 2.325 178.268 175.900 0.071 0.000 1.155 22 Y CA 1.722 59.854 58.100 0.054 0.000 1.164 22 Y CB -0.263 38.219 38.460 0.038 0.000 0.978 22 Y HN 0.208 nan 8.280 nan 0.000 0.513 23 L N 0.099 121.466 121.223 0.239 0.000 2.042 23 L HA -0.239 4.101 4.340 0.001 0.000 0.210 23 L C 2.588 179.560 176.870 0.170 0.000 1.076 23 L CA 2.238 57.180 54.840 0.169 0.000 0.749 23 L CB -1.110 41.020 42.059 0.118 0.000 0.893 23 L HN 0.286 nan 8.230 nan 0.000 0.432 24 S N -0.491 115.310 115.700 0.169 0.000 2.368 24 S HA -0.175 4.295 4.470 0.001 0.000 0.225 24 S C 2.155 176.958 174.600 0.339 0.000 1.030 24 S CA 1.009 59.333 58.200 0.206 0.000 0.999 24 S CB -1.103 62.179 63.200 0.136 0.000 0.844 24 S HN 0.535 nan 8.310 nan 0.000 0.459 25 A N 1.519 124.502 122.820 0.272 0.000 1.908 25 A HA -0.056 4.265 4.320 0.001 0.000 0.218 25 A C 2.490 180.108 177.584 0.057 0.000 1.181 25 A CA 2.062 54.050 52.037 -0.082 0.000 0.627 25 A CB -1.469 17.334 19.000 -0.328 0.000 0.818 25 A HN 0.629 nan 8.150 nan 0.000 0.445 26 S N -0.594 115.237 115.700 0.219 0.000 2.382 26 S HA -0.106 4.364 4.470 0.001 0.000 0.228 26 S C 1.889 176.650 174.600 0.270 0.000 1.027 26 S CA 1.349 59.726 58.200 0.296 0.000 0.991 26 S CB -0.540 62.795 63.200 0.225 0.000 0.823 26 S HN 0.483 nan 8.310 nan 0.000 0.469 27 I N -0.384 120.318 120.570 0.220 0.000 2.179 27 I HA -0.157 4.013 4.170 0.001 0.000 0.242 27 I C 2.198 178.442 176.117 0.212 0.000 1.088 27 I CA 1.576 62.989 61.300 0.188 0.000 1.357 27 I CB -0.416 37.678 38.000 0.157 0.000 1.051 27 I HN 0.488 nan 8.210 nan 0.000 0.409 28 W N 1.278 122.626 121.300 0.080 0.000 2.338 28 W HA -0.261 4.400 4.660 0.002 0.000 0.304 28 W C 2.205 178.762 176.519 0.064 0.000 1.212 28 W CA 1.480 58.856 57.345 0.051 0.000 1.264 28 W CB -0.251 29.241 29.460 0.054 0.000 1.142 28 W HN -0.024 nan 8.180 nan 0.000 0.512 29 F N 0.733 120.942 119.950 0.432 0.000 2.102 29 F HA -0.208 4.320 4.527 0.001 0.000 0.298 29 F C 2.380 178.293 175.800 0.189 0.000 1.105 29 F CA 2.012 60.226 58.000 0.356 0.000 1.239 29 F CB -1.427 37.753 39.000 0.301 0.000 0.991 29 F HN -0.139 nan 8.300 nan 0.000 0.474 30 D N -0.114 120.474 120.400 0.314 0.000 2.144 30 D HA -0.164 4.477 4.640 0.001 0.000 0.199 30 D C 2.061 178.396 176.300 0.057 0.000 0.984 30 D CA 1.157 55.257 54.000 0.166 0.000 0.834 30 D CB -0.137 40.746 40.800 0.139 0.000 0.955 30 D HN 0.363 nan 8.370 nan 0.000 0.465 31 Q N -0.541 119.255 119.800 -0.007 0.000 2.230 31 Q HA 0.032 4.372 4.340 0.001 0.000 0.202 31 Q C 1.003 176.900 176.000 -0.172 0.000 0.963 31 Q CA 0.613 56.355 55.803 -0.102 0.000 0.866 31 Q CB 0.208 28.854 28.738 -0.153 0.000 0.931 31 Q HN 0.249 nan 8.270 nan 0.000 0.452 32 N N 0.684 119.254 118.700 -0.215 0.000 2.251 32 N HA -0.000 4.740 4.740 0.001 0.000 0.217 32 N C -0.955 174.461 175.510 -0.158 0.000 1.124 32 N CA 0.284 53.208 53.050 -0.210 0.000 0.843 32 N CB 0.845 39.048 38.487 -0.473 0.000 1.024 32 N HN 0.099 nan 8.380 nan 0.000 0.501 33 D N -0.454 119.879 120.400 -0.111 0.000 2.835 33 D HA -0.178 4.463 4.640 0.001 0.000 0.230 33 D C -1.000 175.129 176.300 -0.286 0.000 1.130 33 D CA 0.594 54.480 54.000 -0.190 0.000 0.738 33 D CB -1.561 39.082 40.800 -0.262 0.000 1.090 33 D HN 0.455 nan 8.370 nan 0.000 0.433 34 W N 0.564 121.910 121.300 0.076 0.000 1.967 34 W HA 0.359 5.020 4.660 0.002 0.000 0.296 34 W C 1.337 177.878 176.519 0.037 0.000 0.817 34 W CA -0.637 56.752 57.345 0.073 0.000 1.981 34 W CB 0.349 29.914 29.460 0.174 0.000 2.207 34 W HN -0.146 nan 8.180 nan 0.000 0.374 35 E N 0.335 120.631 120.200 0.160 0.000 2.208 35 E HA -0.093 4.258 4.350 0.001 0.000 0.193 35 E C 2.356 179.026 176.600 0.118 0.000 0.988 35 E CA 1.373 57.849 56.400 0.126 0.000 0.828 35 E CB -0.182 29.558 29.700 0.066 0.000 0.763 35 E HN 0.487 nan 8.360 nan 0.000 0.478 36 G N 0.574 109.441 108.800 0.112 0.000 2.414 36 G HA2 -0.261 3.699 3.960 0.001 0.000 0.215 36 G HA3 -0.261 3.699 3.960 0.001 0.000 0.215 36 G C 1.543 176.498 174.900 0.092 0.000 1.188 36 G CA 0.851 46.011 45.100 0.099 0.000 0.783 36 G HN 0.139 nan 8.290 nan 0.000 0.537 37 M N 0.919 120.515 119.600 -0.007 0.000 2.159 37 M HA 0.017 4.498 4.480 0.001 0.000 0.263 37 M C 3.028 179.275 176.300 -0.087 0.000 1.063 37 M CA 1.320 56.483 55.300 -0.228 0.000 1.110 37 M CB -0.255 31.707 32.600 -1.063 0.000 1.374 37 M HN 0.301 nan 8.290 nan 0.000 0.411 38 A N 0.585 123.452 122.820 0.079 0.000 1.908 38 A HA -0.097 4.224 4.320 0.001 0.000 0.218 38 A C 2.396 180.102 177.584 0.204 0.000 1.181 38 A CA 2.027 54.233 52.037 0.281 0.000 0.627 38 A CB -0.933 18.241 19.000 0.289 0.000 0.818 38 A HN 0.507 nan 8.150 nan 0.000 0.445 39 A N -1.731 121.185 122.820 0.159 0.000 1.898 39 A HA -0.093 4.228 4.320 0.001 0.000 0.216 39 A C 2.131 179.797 177.584 0.137 0.000 1.181 39 A CA 1.578 53.690 52.037 0.126 0.000 0.620 39 A CB -0.789 18.272 19.000 0.102 0.000 0.819 39 A HN 0.699 nan 8.150 nan 0.000 0.442 40 Y N -0.071 120.272 120.300 0.071 0.000 2.145 40 Y HA -0.250 4.300 4.550 0.001 0.000 0.286 40 Y C 2.394 178.324 175.900 0.050 0.000 1.145 40 Y CA 2.217 60.367 58.100 0.084 0.000 1.148 40 Y CB -0.155 38.417 38.460 0.187 0.000 0.981 40 Y HN 0.209 nan 8.280 nan 0.000 0.507 41 M N -0.783 118.990 119.600 0.290 0.000 2.159 41 M HA -0.183 4.298 4.480 0.001 0.000 0.263 41 M C 2.226 178.575 176.300 0.081 0.000 1.063 41 M CA 1.273 56.716 55.300 0.238 0.000 1.110 41 M CB -1.380 31.414 32.600 0.323 0.000 1.374 41 M HN 0.434 nan 8.290 nan 0.000 0.411 42 L N 0.615 121.884 121.223 0.078 0.000 2.046 42 L HA -0.070 4.271 4.340 0.001 0.000 0.208 42 L C 2.529 179.362 176.870 -0.062 0.000 1.077 42 L CA 1.923 56.783 54.840 0.032 0.000 0.747 42 L CB -0.874 41.217 42.059 0.054 0.000 0.896 42 L HN 0.256 nan 8.230 nan 0.000 0.432 43 A N -1.109 121.639 122.820 -0.120 0.000 1.902 43 A HA -0.187 4.134 4.320 0.001 0.000 0.217 43 A C 2.201 179.607 177.584 -0.297 0.000 1.181 43 A CA 1.671 53.592 52.037 -0.193 0.000 0.623 43 A CB -0.530 18.328 19.000 -0.236 0.000 0.818 43 A HN 0.475 nan 8.150 nan 0.000 0.443 44 E N -0.287 119.636 120.200 -0.461 0.000 2.106 44 E HA -0.117 4.234 4.350 0.001 0.000 0.192 44 E C 2.341 178.606 176.600 -0.559 0.000 0.984 44 E CA 1.132 57.102 56.400 -0.716 0.000 0.806 44 E CB -0.474 28.349 29.700 -1.461 0.000 0.750 44 E HN 0.550 nan 8.360 nan 0.000 0.458 45 S N 0.451 115.968 115.700 -0.304 0.000 2.359 45 S HA -0.194 4.277 4.470 0.001 0.000 0.224 45 S C 2.051 176.618 174.600 -0.056 0.000 1.035 45 S CA 1.504 59.678 58.200 -0.045 0.000 1.018 45 S CB -0.085 63.151 63.200 0.059 0.000 0.876 45 S HN 0.321 nan 8.310 nan 0.000 0.448 46 A N 0.688 123.455 122.820 -0.088 0.000 1.902 46 A HA -0.080 4.241 4.320 0.001 0.000 0.217 46 A C 2.059 179.582 177.584 -0.101 0.000 1.181 46 A CA 1.696 53.693 52.037 -0.067 0.000 0.623 46 A CB -0.786 18.177 19.000 -0.062 0.000 0.818 46 A HN 0.693 nan 8.150 nan 0.000 0.443 47 E N -0.592 119.492 120.200 -0.193 0.000 2.072 47 E HA -0.165 4.186 4.350 0.001 0.000 0.191 47 E C 2.008 178.327 176.600 -0.469 0.000 0.985 47 E CA 1.000 57.217 56.400 -0.306 0.000 0.801 47 E CB -0.028 29.470 29.700 -0.338 0.000 0.750 47 E HN 0.527 nan 8.360 nan 0.000 0.452 48 E N 0.350 120.378 120.200 -0.287 0.000 2.077 48 E HA -0.221 4.130 4.350 0.001 0.000 0.193 48 E C 2.060 178.685 176.600 0.042 0.000 0.989 48 E CA 0.821 57.144 56.400 -0.128 0.000 0.800 48 E CB -0.248 29.494 29.700 0.070 0.000 0.746 48 E HN 0.195 nan 8.360 nan 0.000 0.452 49 R N 0.925 121.493 120.500 0.112 0.000 2.081 49 R HA -0.150 4.191 4.340 0.001 0.000 0.235 49 R C 2.056 178.526 176.300 0.284 0.000 1.131 49 R CA 1.334 57.607 56.100 0.289 0.000 0.960 49 R CB 0.081 30.467 30.300 0.142 0.000 0.856 49 R HN 0.003 nan 8.270 nan 0.000 0.436 50 E N 0.007 120.282 120.200 0.124 0.000 2.085 50 E HA -0.200 4.151 4.350 0.001 0.000 0.194 50 E C 1.971 178.763 176.600 0.319 0.000 0.994 50 E CA 1.227 57.729 56.400 0.170 0.000 0.801 50 E CB -0.371 29.381 29.700 0.086 0.000 0.743 50 E HN 0.546 nan 8.360 nan 0.000 0.453 51 H N -0.174 119.040 119.070 0.240 0.000 2.353 51 H HA -0.055 4.502 4.556 0.002 0.000 0.300 51 H C 2.198 177.688 175.328 0.269 0.000 1.090 51 H CA 1.314 57.560 56.048 0.331 0.000 1.327 51 H CB -0.928 29.005 29.762 0.285 0.000 1.383 51 H HN 0.294 nan 8.280 nan 0.000 0.508 52 G N 0.756 109.676 108.800 0.200 0.000 2.440 52 G HA2 -0.193 3.768 3.960 0.001 0.000 0.218 52 G HA3 -0.193 3.768 3.960 0.001 0.000 0.218 52 G C 1.861 176.861 174.900 0.166 0.000 1.154 52 G CA 0.797 45.810 45.100 -0.145 0.000 0.767 52 G HN 0.324 nan 8.290 nan 0.000 0.552 53 L N 0.775 122.218 121.223 0.367 0.000 2.083 53 L HA 0.018 4.359 4.340 0.001 0.000 0.209 53 L C 3.163 180.236 176.870 0.338 0.000 1.083 53 L CA 0.909 55.962 54.840 0.355 0.000 0.752 53 L CB -0.728 41.512 42.059 0.302 0.000 0.899 53 L HN 0.323 nan 8.230 nan 0.000 0.433 54 G N -0.119 108.922 108.800 0.402 0.000 2.421 54 G HA2 -0.265 3.696 3.960 0.001 0.000 0.216 54 G HA3 -0.265 3.696 3.960 0.001 0.000 0.216 54 G C 1.365 176.549 174.900 0.473 0.000 1.171 54 G CA 0.492 45.866 45.100 0.457 0.000 0.775 54 G HN 0.161 nan 8.290 nan 0.000 0.543 55 F N 0.631 120.754 119.950 0.287 0.000 2.126 55 F HA -0.082 4.445 4.527 -0.000 0.000 0.299 55 F C 2.912 178.897 175.800 0.308 0.000 1.096 55 F CA 0.869 59.003 58.000 0.223 0.000 1.255 55 F CB -0.696 38.213 39.000 -0.152 0.000 0.997 55 F HN -0.025 nan 8.300 nan 0.000 0.479 56 V N 0.071 120.216 119.914 0.385 0.000 2.287 56 V HA -0.332 3.789 4.120 0.001 0.000 0.248 56 V C 2.156 178.378 176.094 0.214 0.000 1.053 56 V CA 2.318 64.791 62.300 0.288 0.000 1.027 56 V CB -0.608 31.367 31.823 0.254 0.000 0.646 56 V HN 0.285 nan 8.190 nan 0.000 0.447 57 D N -0.592 119.933 120.400 0.208 0.000 2.097 57 D HA -0.236 4.405 4.640 0.001 0.000 0.195 57 D C 1.973 178.307 176.300 0.057 0.000 0.989 57 D CA 1.530 55.608 54.000 0.132 0.000 0.827 57 D CB -0.259 40.639 40.800 0.164 0.000 0.966 57 D HN 0.365 nan 8.370 nan 0.000 0.456 58 F N 0.990 120.871 119.950 -0.116 0.000 2.095 58 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 58 F C 2.212 177.826 175.800 -0.310 0.000 1.104 58 F CA 2.063 59.852 58.000 -0.353 0.000 1.232 58 F CB -0.579 37.825 39.000 -0.993 0.000 0.987 58 F HN 0.036 nan 8.300 nan 0.000 0.475 59 A N 0.478 123.272 122.820 -0.044 0.000 1.908 59 A HA -0.251 4.070 4.320 0.001 0.000 0.218 59 A C 2.058 179.503 177.584 -0.232 0.000 1.181 59 A CA 2.030 53.926 52.037 -0.235 0.000 0.627 59 A CB -1.022 17.991 19.000 0.022 0.000 0.818 59 A HN 0.533 nan 8.150 nan 0.000 0.445 60 N N 0.099 118.729 118.700 -0.118 0.000 2.069 60 N HA -0.142 4.599 4.740 0.001 0.000 0.191 60 N C 1.612 177.015 175.510 -0.178 0.000 1.031 60 N CA 1.666 54.654 53.050 -0.104 0.000 0.852 60 N CB -0.366 38.100 38.487 -0.036 0.000 1.018 60 N HN 0.587 nan 8.380 nan 0.000 0.423 61 K N 0.128 120.376 120.400 -0.253 0.000 2.097 61 K HA 0.019 4.339 4.320 0.001 0.000 0.205 61 K C 1.585 177.963 176.600 -0.371 0.000 1.050 61 K CA 0.609 56.721 56.287 -0.292 0.000 0.938 61 K CB 0.109 32.419 32.500 -0.316 0.000 0.718 61 K HN -0.007 nan 8.250 nan 0.000 0.442 62 R N 1.219 121.394 120.500 -0.542 0.000 2.388 62 R HA 0.055 4.396 4.340 0.001 0.000 0.247 62 R C -0.518 175.592 176.300 -0.317 0.000 0.931 62 R CA 0.119 55.913 56.100 -0.510 0.000 1.082 62 R CB -0.549 29.268 30.300 -0.806 0.000 1.135 62 R HN 0.310 nan 8.270 nan 0.000 0.525 63 N N 0.272 118.823 118.700 -0.249 0.000 2.721 63 N HA -0.209 4.532 4.740 0.001 0.000 0.249 63 N C -0.828 174.586 175.510 -0.160 0.000 1.072 63 N CA 0.427 53.378 53.050 -0.165 0.000 0.710 63 N CB -1.105 37.308 38.487 -0.122 0.000 0.993 63 N HN 0.242 nan 8.380 nan 0.000 0.547 64 I N 0.926 121.368 120.570 -0.213 0.000 2.322 64 I HA 0.230 4.401 4.170 0.001 0.000 0.292 64 I C -1.943 174.113 176.117 -0.101 0.000 1.060 64 I CA -1.848 59.335 61.300 -0.194 0.000 1.309 64 I CB 0.654 38.422 38.000 -0.387 0.000 1.415 64 I HN -0.153 nan 8.210 nan 0.000 0.492 65 P HA 0.157 nan 4.420 nan 0.000 0.271 65 P C -0.723 176.593 177.300 0.026 0.000 1.220 65 P CA -0.113 62.979 63.100 -0.014 0.000 0.768 65 P CB 0.546 32.240 31.700 -0.009 0.000 0.848 66 I N 3.648 124.246 120.570 0.046 0.000 2.339 66 I HA 0.242 4.413 4.170 0.001 0.000 0.290 66 I C 0.464 176.624 176.117 0.071 0.000 0.994 66 I CA -0.531 60.820 61.300 0.085 0.000 1.191 66 I CB 1.032 39.101 38.000 0.115 0.000 1.343 66 I HN 0.257 nan 8.210 nan 0.000 0.458 67 E N 7.033 127.275 120.200 0.070 0.000 2.129 67 E HA 0.392 4.743 4.350 0.001 0.000 0.268 67 E C -0.485 176.161 176.600 0.076 0.000 0.900 67 E CA -0.731 55.706 56.400 0.062 0.000 0.755 67 E CB 2.329 32.056 29.700 0.045 0.000 1.117 67 E HN 0.441 nan 8.360 nan 0.000 0.410 68 L N 3.023 124.299 121.223 0.089 0.000 2.410 68 L HA 0.083 4.424 4.340 0.001 0.000 0.273 68 L C 0.967 177.891 176.870 0.090 0.000 1.144 68 L CA 0.193 55.104 54.840 0.118 0.000 0.863 68 L CB 0.254 42.395 42.059 0.135 0.000 1.140 68 L HN 0.268 nan 8.230 nan 0.000 0.463 69 Q N 1.902 121.758 119.800 0.093 0.000 2.180 69 Q HA 0.575 4.915 4.340 0.001 0.000 0.241 69 Q C -0.102 175.940 176.000 0.071 0.000 0.970 69 Q CA -0.947 54.896 55.803 0.065 0.000 0.919 69 Q CB 1.641 30.407 28.738 0.047 0.000 1.222 69 Q HN 0.754 nan 8.270 nan 0.000 0.482 70 A N 0.855 123.703 122.820 0.046 0.000 2.498 70 A HA 0.237 4.557 4.320 0.001 0.000 0.239 70 A C -0.221 177.392 177.584 0.049 0.000 1.068 70 A CA -0.319 51.741 52.037 0.038 0.000 0.766 70 A CB 0.172 19.184 19.000 0.021 0.000 1.003 70 A HN 0.436 nan 8.150 nan 0.000 0.497 71 V N 5.868 125.812 119.914 0.049 0.000 2.385 71 V HA 0.289 4.410 4.120 0.001 0.000 0.269 71 V C -1.552 174.558 176.094 0.027 0.000 1.043 71 V CA -1.051 61.283 62.300 0.056 0.000 0.906 71 V CB 0.604 32.470 31.823 0.072 0.000 0.995 71 V HN 0.933 nan 8.190 nan 0.000 0.467 72 P HA 0.297 nan 4.420 nan 0.000 0.272 72 P C -0.294 177.000 177.300 -0.009 0.000 1.230 72 P CA -0.305 62.794 63.100 -0.001 0.000 0.788 72 P CB 0.810 32.504 31.700 -0.010 0.000 0.949 73 A N 3.603 126.411 122.820 -0.020 0.000 2.520 73 A HA 0.335 4.656 4.320 0.001 0.000 0.245 73 A C -1.779 175.776 177.584 -0.049 0.000 1.072 73 A CA -0.846 51.174 52.037 -0.029 0.000 0.761 73 A CB -1.422 17.557 19.000 -0.035 0.000 1.004 73 A HN 0.420 nan 8.150 nan 0.000 0.499 74 P HA 0.135 nan 4.420 nan 0.000 0.268 74 P C 0.463 177.670 177.300 -0.154 0.000 1.204 74 P CA -0.083 62.961 63.100 -0.092 0.000 0.768 74 P CB 1.127 32.783 31.700 -0.075 0.000 0.842 75 V N 2.103 121.899 119.914 -0.196 0.000 3.572 75 V HA -0.075 4.046 4.120 0.001 0.000 0.260 75 V C 1.883 177.750 176.094 -0.379 0.000 1.324 75 V CA 1.111 63.271 62.300 -0.233 0.000 1.068 75 V CB -0.197 31.531 31.823 -0.159 0.000 0.837 75 V HN 0.441 nan 8.190 nan 0.000 0.450 76 S N 0.775 116.201 115.700 -0.457 0.000 2.402 76 S HA -0.272 4.199 4.470 0.001 0.000 0.233 76 S C 2.014 175.743 174.600 -1.452 0.000 1.030 76 S CA 1.853 59.637 58.200 -0.694 0.000 1.003 76 S CB -0.764 62.163 63.200 -0.455 0.000 0.813 76 S HN 0.963 nan 8.310 nan 0.000 0.477 77 C N 1.492 119.854 119.300 -1.563 0.000 2.432 77 C HA 0.313 4.774 4.460 0.001 0.000 0.282 77 C C 2.599 177.136 174.990 -0.756 0.000 1.388 77 C CA -0.161 57.829 59.018 -1.713 0.000 1.777 77 C CB -1.671 25.579 27.740 -0.817 0.000 1.882 77 C HN 0.514 nan 8.230 nan 0.000 0.520 78 A N 0.755 123.262 122.820 -0.522 0.000 2.119 78 A HA 0.028 4.349 4.320 0.001 0.000 0.217 78 A C 2.011 179.465 177.584 -0.217 0.000 1.153 78 A CA 1.245 53.129 52.037 -0.255 0.000 0.692 78 A CB -0.279 18.609 19.000 -0.186 0.000 0.799 78 A HN 0.626 nan 8.150 nan 0.000 0.458 79 E N -1.345 118.642 120.200 -0.355 0.000 2.498 79 E HA 0.030 4.381 4.350 0.001 0.000 0.203 79 E C -0.640 175.894 176.600 -0.110 0.000 1.013 79 E CA -0.362 55.913 56.400 -0.208 0.000 0.927 79 E CB -0.059 29.524 29.700 -0.195 0.000 1.012 79 E HN 0.638 nan 8.360 nan 0.000 0.482 80 W N 2.428 123.577 121.300 -0.252 0.000 2.303 80 W HA 0.108 4.768 4.660 0.001 0.000 0.318 80 W C 1.292 177.667 176.519 -0.239 0.000 1.362 80 W CA -0.437 56.624 57.345 -0.474 0.000 1.234 80 W CB 0.399 29.209 29.460 -1.082 0.000 1.248 80 W HN -0.060 nan 8.180 nan 0.000 0.546 81 S N 0.275 116.022 115.700 0.078 0.000 2.632 81 S HA 0.190 4.661 4.470 0.001 0.000 0.237 81 S C 0.356 175.150 174.600 0.324 0.000 1.037 81 S CA -0.008 58.353 58.200 0.270 0.000 1.009 81 S CB 0.226 63.544 63.200 0.196 0.000 0.974 81 S HN 0.304 nan 8.310 nan 0.000 0.544 82 S N 0.248 115.980 115.700 0.054 0.000 2.588 82 S HA 0.649 5.120 4.470 0.001 0.000 0.275 82 S C -2.908 171.559 174.600 -0.221 0.000 1.130 82 S CA -1.227 57.036 58.200 0.105 0.000 0.855 82 S CB 1.401 64.643 63.200 0.070 0.000 1.116 82 S HN -0.132 nan 8.310 nan 0.000 0.472 83 P HA -0.102 nan 4.420 nan 0.000 0.218 83 P C 1.325 178.578 177.300 -0.079 0.000 1.148 83 P CA 1.261 64.274 63.100 -0.145 0.000 0.822 83 P CB 0.094 31.614 31.700 -0.299 0.000 0.784 84 E N -0.225 119.933 120.200 -0.070 0.000 2.118 84 E HA -0.233 4.118 4.350 0.001 0.000 0.195 84 E C 1.314 177.848 176.600 -0.109 0.000 0.992 84 E CA 1.285 57.666 56.400 -0.032 0.000 0.804 84 E CB -0.326 29.355 29.700 -0.033 0.000 0.741 84 E HN 0.187 nan 8.360 nan 0.000 0.458 85 D N -0.002 120.267 120.400 -0.217 0.000 2.117 85 D HA -0.145 4.496 4.640 0.001 0.000 0.197 85 D C 2.096 178.068 176.300 -0.546 0.000 0.987 85 D CA 1.126 54.984 54.000 -0.237 0.000 0.829 85 D CB -0.196 40.514 40.800 -0.151 0.000 0.961 85 D HN 0.146 nan 8.370 nan 0.000 0.460 86 V N -0.034 119.235 119.914 -1.074 0.000 2.261 86 V HA -0.219 3.902 4.120 0.001 0.000 0.246 86 V C 2.206 177.792 176.094 -0.847 0.000 1.047 86 V CA 1.436 62.719 62.300 -1.695 0.000 1.015 86 V CB -0.872 29.694 31.823 -2.095 0.000 0.642 86 V HN 0.241 nan 8.190 nan 0.000 0.446 87 W N -0.050 121.009 121.300 -0.403 0.000 2.374 87 W HA -0.172 4.489 4.660 0.001 0.000 0.288 87 W C 2.731 179.150 176.519 -0.167 0.000 1.218 87 W CA 1.445 58.666 57.345 -0.206 0.000 1.245 87 W CB -0.325 29.044 29.460 -0.152 0.000 1.126 87 W HN 0.212 nan 8.180 nan 0.000 0.545 88 Q N 0.342 120.153 119.800 0.020 0.000 2.084 88 Q HA -0.160 4.181 4.340 0.001 0.000 0.202 88 Q C 2.064 178.064 176.000 -0.001 0.000 0.978 88 Q CA 2.477 58.288 55.803 0.012 0.000 0.844 88 Q CB -0.619 28.118 28.738 -0.003 0.000 0.898 88 Q HN 0.040 nan 8.270 nan 0.000 0.426 89 S N -0.069 115.614 115.700 -0.028 0.000 2.382 89 S HA -0.065 4.405 4.470 0.001 0.000 0.228 89 S C 1.655 176.230 174.600 -0.041 0.000 1.027 89 S CA 1.023 59.246 58.200 0.038 0.000 0.991 89 S CB -0.200 63.161 63.200 0.268 0.000 0.823 89 S HN 0.363 nan 8.310 nan 0.000 0.469 90 I N 1.194 121.689 120.570 -0.125 0.000 2.252 90 I HA -0.063 4.108 4.170 0.001 0.000 0.245 90 I C 2.203 178.318 176.117 -0.004 0.000 1.102 90 I CA 0.810 62.015 61.300 -0.158 0.000 1.385 90 I CB -1.331 36.544 38.000 -0.208 0.000 1.064 90 I HN 0.270 nan 8.210 nan 0.000 0.414 91 L N 1.326 122.588 121.223 0.066 0.000 2.012 91 L HA -0.208 4.133 4.340 0.001 0.000 0.210 91 L C 2.405 179.303 176.870 0.047 0.000 1.073 91 L CA 1.899 56.789 54.840 0.084 0.000 0.748 91 L CB -0.737 41.371 42.059 0.082 0.000 0.891 91 L HN 0.229 nan 8.230 nan 0.000 0.431 92 E N -0.802 119.412 120.200 0.023 0.000 2.085 92 E HA -0.280 4.071 4.350 0.001 0.000 0.194 92 E C 2.119 178.721 176.600 0.003 0.000 0.994 92 E CA 1.493 57.900 56.400 0.012 0.000 0.801 92 E CB -0.387 29.317 29.700 0.006 0.000 0.743 92 E HN 0.439 nan 8.360 nan 0.000 0.453 93 L N 1.466 122.678 121.223 -0.018 0.000 1.989 93 L HA -0.202 4.139 4.340 0.001 0.000 0.211 93 L C 2.030 178.908 176.870 0.013 0.000 1.071 93 L CA 1.858 56.677 54.840 -0.034 0.000 0.749 93 L CB -0.224 41.759 42.059 -0.127 0.000 0.890 93 L HN -0.013 nan 8.230 nan 0.000 0.431 94 E N -0.458 119.772 120.200 0.051 0.000 2.106 94 E HA -0.233 4.118 4.350 0.001 0.000 0.192 94 E C 2.176 178.819 176.600 0.072 0.000 0.984 94 E CA 1.234 57.694 56.400 0.101 0.000 0.806 94 E CB -0.196 29.597 29.700 0.155 0.000 0.750 94 E HN 0.688 nan 8.360 nan 0.000 0.458 95 Q N 0.313 120.144 119.800 0.052 0.000 2.084 95 Q HA -0.113 4.228 4.340 0.001 0.000 0.202 95 Q C 2.192 178.207 176.000 0.024 0.000 0.978 95 Q CA 1.555 57.381 55.803 0.038 0.000 0.844 95 Q CB -0.204 28.551 28.738 0.028 0.000 0.898 95 Q HN 0.233 nan 8.270 nan 0.000 0.426 96 A N 1.457 124.285 122.820 0.014 0.000 1.877 96 A HA -0.243 4.077 4.320 0.001 0.000 0.216 96 A C 1.785 179.367 177.584 -0.004 0.000 1.186 96 A CA 1.666 53.703 52.037 -0.001 0.000 0.620 96 A CB -0.594 18.399 19.000 -0.011 0.000 0.822 96 A HN 0.299 nan 8.150 nan 0.000 0.443 97 N N -0.081 118.623 118.700 0.007 0.000 2.061 97 N HA -0.126 4.615 4.740 0.001 0.000 0.193 97 N C 1.779 177.295 175.510 0.009 0.000 1.030 97 N CA 2.086 55.136 53.050 0.000 0.000 0.856 97 N CB -0.969 37.547 38.487 0.047 0.000 1.023 97 N HN 0.529 nan 8.380 nan 0.000 0.424 98 T N 1.186 115.764 114.554 0.041 0.000 2.708 98 T HA -0.063 4.288 4.350 0.001 0.000 0.266 98 T C 2.007 176.734 174.700 0.044 0.000 1.037 98 T CA 0.935 63.071 62.100 0.059 0.000 1.146 98 T CB -0.070 68.835 68.868 0.063 0.000 0.865 98 T HN 0.264 nan 8.240 nan 0.000 0.435 99 R N 1.131 121.644 120.500 0.022 0.000 2.091 99 R HA -0.108 4.233 4.340 0.001 0.000 0.238 99 R C 3.008 179.310 176.300 0.003 0.000 1.136 99 R CA 1.768 57.875 56.100 0.010 0.000 0.959 99 R CB -0.425 29.876 30.300 0.002 0.000 0.856 99 R HN 0.532 nan 8.270 nan 0.000 0.437 100 S N 0.628 116.318 115.700 -0.016 0.000 2.387 100 S HA -0.066 4.404 4.470 0.001 0.000 0.226 100 S C 2.057 176.635 174.600 -0.036 0.000 1.026 100 S CA 0.724 58.899 58.200 -0.043 0.000 0.972 100 S CB -0.350 62.798 63.200 -0.087 0.000 0.814 100 S HN 0.211 nan 8.310 nan 0.000 0.477 101 L N 0.683 121.897 121.223 -0.015 0.000 2.093 101 L HA 0.024 4.365 4.340 0.001 0.000 0.208 101 L C 2.597 179.568 176.870 0.168 0.000 1.085 101 L CA 1.020 55.887 54.840 0.045 0.000 0.755 101 L CB -0.562 41.541 42.059 0.073 0.000 0.904 101 L HN 0.312 nan 8.230 nan 0.000 0.435 102 L N -0.535 120.761 121.223 0.122 0.000 2.093 102 L HA -0.166 4.175 4.340 0.001 0.000 0.208 102 L C 2.289 179.190 176.870 0.050 0.000 1.085 102 L CA 0.817 55.699 54.840 0.070 0.000 0.755 102 L CB -0.567 41.494 42.059 0.004 0.000 0.904 102 L HN 0.336 nan 8.230 nan 0.000 0.435 103 N N 0.135 118.855 118.700 0.034 0.000 2.188 103 N HA -0.164 4.577 4.740 0.001 0.000 0.184 103 N C 1.757 177.291 175.510 0.038 0.000 1.018 103 N CA 1.004 54.068 53.050 0.023 0.000 0.858 103 N CB -0.310 38.181 38.487 0.007 0.000 0.989 103 N HN 0.144 nan 8.380 nan 0.000 0.426 104 L N 1.140 122.392 121.223 0.048 0.000 2.017 104 L HA -0.003 4.338 4.340 0.001 0.000 0.208 104 L C 2.036 178.970 176.870 0.107 0.000 1.073 104 L CA 1.590 56.472 54.840 0.071 0.000 0.745 104 L CB -0.998 41.088 42.059 0.046 0.000 0.894 104 L HN 0.123 nan 8.230 nan 0.000 0.432 105 A N -0.941 121.962 122.820 0.139 0.000 1.933 105 A HA -0.219 4.101 4.320 0.001 0.000 0.218 105 A C 2.235 179.867 177.584 0.080 0.000 1.175 105 A CA 1.639 53.767 52.037 0.153 0.000 0.628 105 A CB -0.647 18.499 19.000 0.244 0.000 0.814 105 A HN 0.541 nan 8.150 nan 0.000 0.444 106 E N 0.469 120.701 120.200 0.053 0.000 2.072 106 E HA -0.029 4.322 4.350 0.001 0.000 0.191 106 E C 2.013 178.626 176.600 0.022 0.000 0.985 106 E CA 1.535 57.951 56.400 0.026 0.000 0.801 106 E CB -0.552 29.157 29.700 0.015 0.000 0.750 106 E HN 0.435 nan 8.360 nan 0.000 0.452 107 A N 0.868 123.707 122.820 0.031 0.000 1.908 107 A HA -0.075 4.246 4.320 0.001 0.000 0.218 107 A C 2.448 180.041 177.584 0.015 0.000 1.181 107 A CA 2.235 54.286 52.037 0.023 0.000 0.627 107 A CB -1.022 18.002 19.000 0.040 0.000 0.818 107 A HN 0.380 nan 8.150 nan 0.000 0.445 108 A N -0.929 121.914 122.820 0.039 0.000 1.902 108 A HA -0.090 4.231 4.320 0.001 0.000 0.217 108 A C 2.473 180.032 177.584 -0.042 0.000 1.181 108 A CA 2.121 54.170 52.037 0.019 0.000 0.623 108 A CB -0.972 18.068 19.000 0.067 0.000 0.818 108 A HN 0.556 nan 8.150 nan 0.000 0.443 109 S N -0.808 114.879 115.700 -0.022 0.000 2.359 109 S HA -0.164 4.307 4.470 0.001 0.000 0.224 109 S C 2.079 176.677 174.600 -0.003 0.000 1.035 109 S CA 2.287 60.467 58.200 -0.034 0.000 1.018 109 S CB -0.670 62.533 63.200 0.004 0.000 0.876 109 S HN 0.621 nan 8.310 nan 0.000 0.448 110 T N 0.697 115.240 114.554 -0.019 0.000 2.737 110 T HA -0.130 4.221 4.350 0.001 0.000 0.269 110 T C 1.822 176.407 174.700 -0.192 0.000 1.040 110 T CA 1.560 63.628 62.100 -0.054 0.000 1.142 110 T CB -0.606 68.236 68.868 -0.043 0.000 0.861 110 T HN 0.520 nan 8.240 nan 0.000 0.456 111 C N 0.079 119.274 119.300 -0.175 0.000 2.618 111 C HA 0.164 4.624 4.460 0.001 0.000 0.264 111 C C 0.876 175.702 174.990 -0.273 0.000 1.334 111 C CA -0.468 58.408 59.018 -0.236 0.000 1.731 111 C CB -1.447 26.227 27.740 -0.110 0.000 1.852 111 C HN 0.770 nan 8.230 nan 0.000 0.566 112 H N -0.778 118.154 119.070 -0.230 0.000 2.839 112 H HA -0.171 4.387 4.556 0.003 0.000 0.298 112 H C -0.212 174.803 175.328 -0.522 0.000 1.224 112 H CA 0.337 56.093 56.048 -0.487 0.000 1.144 112 H CB -1.204 28.432 29.762 -0.209 0.000 1.372 112 H HN 0.423 nan 8.280 nan 0.000 0.408 113 D N 0.384 120.639 120.400 -0.242 0.000 2.517 113 D HA 0.041 4.682 4.640 0.001 0.000 0.220 113 D C 0.682 176.919 176.300 -0.105 0.000 1.158 113 D CA -0.183 53.761 54.000 -0.094 0.000 0.992 113 D CB -0.276 40.521 40.800 -0.005 0.000 1.058 113 D HN 0.255 nan 8.370 nan 0.000 0.516 114 F N 1.626 121.648 119.950 0.120 0.000 2.216 114 F HA -0.106 4.423 4.527 0.003 0.000 0.300 114 F C 2.512 178.384 175.800 0.121 0.000 1.085 114 F CA 0.858 58.922 58.000 0.106 0.000 1.326 114 F CB -0.437 38.611 39.000 0.079 0.000 1.027 114 F HN 0.409 nan 8.300 nan 0.000 0.497 115 A N -0.037 122.964 122.820 0.300 0.000 1.898 115 A HA -0.108 4.213 4.320 0.001 0.000 0.216 115 A C 2.383 180.126 177.584 0.265 0.000 1.181 115 A CA 1.798 54.013 52.037 0.295 0.000 0.620 115 A CB -1.203 17.986 19.000 0.314 0.000 0.819 115 A HN 0.161 nan 8.150 nan 0.000 0.442 116 V N 0.136 120.181 119.914 0.218 0.000 2.287 116 V HA -0.350 3.771 4.120 0.001 0.000 0.248 116 V C 2.671 178.837 176.094 0.119 0.000 1.053 116 V CA 2.344 64.715 62.300 0.119 0.000 1.027 116 V CB -0.746 31.181 31.823 0.175 0.000 0.646 116 V HN 0.580 nan 8.190 nan 0.000 0.447 117 M N -0.258 119.421 119.600 0.131 0.000 2.108 117 M HA -0.206 4.275 4.480 0.001 0.000 0.261 117 M C 2.365 178.750 176.300 0.141 0.000 1.066 117 M CA 2.256 57.641 55.300 0.143 0.000 1.107 117 M CB -0.625 32.056 32.600 0.134 0.000 1.356 117 M HN 0.425 nan 8.290 nan 0.000 0.406 118 A N -0.023 122.892 122.820 0.158 0.000 1.898 118 A HA -0.184 4.137 4.320 0.001 0.000 0.216 118 A C 1.980 179.613 177.584 0.082 0.000 1.181 118 A CA 1.286 53.402 52.037 0.130 0.000 0.620 118 A CB -0.975 18.120 19.000 0.159 0.000 0.819 118 A HN 0.532 nan 8.150 nan 0.000 0.442 119 F N 0.744 120.625 119.950 -0.115 0.000 2.171 119 F HA -0.115 4.412 4.527 0.000 0.000 0.300 119 F C 1.701 177.415 175.800 -0.143 0.000 1.090 119 F CA 1.604 59.454 58.000 -0.250 0.000 1.293 119 F CB -0.211 38.306 39.000 -0.805 0.000 1.013 119 F HN 0.132 nan 8.300 nan 0.000 0.486 120 L N -0.143 120.944 121.223 -0.227 0.000 2.313 120 L HA -0.122 4.218 4.340 0.001 0.000 0.214 120 L C 1.944 178.608 176.870 -0.343 0.000 1.119 120 L CA 0.895 55.528 54.840 -0.344 0.000 0.809 120 L CB -0.976 40.895 42.059 -0.315 0.000 0.933 120 L HN 0.205 nan 8.230 nan 0.000 0.449 121 N N 0.713 119.339 118.700 -0.125 0.000 2.037 121 N HA -0.195 4.546 4.740 0.001 0.000 0.196 121 N C -0.977 174.479 175.510 -0.089 0.000 1.034 121 N CA 1.718 54.770 53.050 0.003 0.000 0.861 121 N CB -0.782 37.731 38.487 0.043 0.000 1.039 121 N HN 0.295 nan 8.380 nan 0.000 0.427 122 P HA -0.096 nan 4.420 nan 0.000 0.223 122 P C 0.654 177.709 177.300 -0.409 0.000 1.151 122 P CA 1.116 64.025 63.100 -0.318 0.000 0.787 122 P CB -0.085 31.353 31.700 -0.437 0.000 0.788 123 F N -0.133 119.603 119.950 -0.358 0.000 2.206 123 F HA -0.085 4.443 4.527 0.002 0.000 0.298 123 F C 2.624 178.309 175.800 -0.192 0.000 1.090 123 F CA 1.341 59.144 58.000 -0.329 0.000 1.323 123 F CB -1.437 37.332 39.000 -0.385 0.000 1.028 123 F HN 0.063 nan 8.300 nan 0.000 0.492 124 H N -0.279 118.838 119.070 0.078 0.000 2.352 124 H HA -0.139 4.417 4.556 0.001 0.000 0.299 124 H C 2.202 177.537 175.328 0.010 0.000 1.097 124 H CA 1.493 57.565 56.048 0.040 0.000 1.311 124 H CB -0.259 29.518 29.762 0.026 0.000 1.377 124 H HN 0.194 nan 8.280 nan 0.000 0.504 125 L N 0.251 121.528 121.223 0.090 0.000 2.072 125 L HA -0.174 4.167 4.340 0.001 0.000 0.205 125 L C 2.447 179.322 176.870 0.009 0.000 1.079 125 L CA 1.052 55.911 54.840 0.032 0.000 0.752 125 L CB -0.395 41.659 42.059 -0.008 0.000 0.906 125 L HN 0.348 nan 8.230 nan 0.000 0.436 126 Q N -0.487 119.293 119.800 -0.033 0.000 2.096 126 Q HA -0.246 4.095 4.340 0.001 0.000 0.204 126 Q C 2.361 178.390 176.000 0.049 0.000 0.982 126 Q CA 1.376 57.169 55.803 -0.017 0.000 0.850 126 Q CB -0.038 28.654 28.738 -0.076 0.000 0.901 126 Q HN 0.433 nan 8.270 nan 0.000 0.422 127 Q N -0.163 119.682 119.800 0.075 0.000 2.096 127 Q HA -0.142 4.199 4.340 0.001 0.000 0.204 127 Q C 2.291 178.342 176.000 0.085 0.000 0.982 127 Q CA 1.151 57.015 55.803 0.101 0.000 0.850 127 Q CB -0.511 28.298 28.738 0.117 0.000 0.901 127 Q HN 0.275 nan 8.270 nan 0.000 0.422 128 V N 2.293 122.249 119.914 0.071 0.000 2.252 128 V HA -0.305 3.816 4.120 0.001 0.000 0.249 128 V C 1.978 178.102 176.094 0.051 0.000 1.056 128 V CA 2.090 64.422 62.300 0.053 0.000 1.022 128 V CB -0.708 31.140 31.823 0.040 0.000 0.641 128 V HN 0.356 nan 8.190 nan 0.000 0.445 129 N N -0.035 118.693 118.700 0.048 0.000 2.120 129 N HA -0.157 4.584 4.740 0.001 0.000 0.188 129 N C 1.837 177.390 175.510 0.072 0.000 1.024 129 N CA 1.525 54.604 53.050 0.048 0.000 0.852 129 N CB -0.324 38.185 38.487 0.037 0.000 1.003 129 N HN 0.614 nan 8.380 nan 0.000 0.424 130 E N 0.948 121.204 120.200 0.093 0.000 2.072 130 E HA -0.116 4.235 4.350 0.001 0.000 0.191 130 E C 1.671 178.354 176.600 0.138 0.000 0.985 130 E CA 0.670 57.151 56.400 0.134 0.000 0.801 130 E CB -0.091 29.704 29.700 0.159 0.000 0.750 130 E HN 0.480 nan 8.360 nan 0.000 0.452 131 E N 0.779 121.045 120.200 0.111 0.000 2.110 131 E HA -0.218 4.133 4.350 0.001 0.000 0.193 131 E C 1.808 178.452 176.600 0.073 0.000 0.988 131 E CA 1.336 57.793 56.400 0.096 0.000 0.804 131 E CB -0.060 29.685 29.700 0.074 0.000 0.745 131 E HN 0.200 nan 8.360 nan 0.000 0.458 132 D N 0.671 121.106 120.400 0.058 0.000 2.117 132 D HA -0.142 4.498 4.640 0.001 0.000 0.198 132 D C 1.816 178.133 176.300 0.028 0.000 0.982 132 D CA 1.243 55.264 54.000 0.035 0.000 0.828 132 D CB 0.170 40.986 40.800 0.028 0.000 0.967 132 D HN -0.060 nan 8.370 nan 0.000 0.464 133 K N -0.227 120.206 120.400 0.054 0.000 2.025 133 K HA -0.071 4.250 4.320 0.001 0.000 0.207 133 K C 2.070 178.684 176.600 0.022 0.000 1.049 133 K CA 0.831 57.147 56.287 0.048 0.000 0.933 133 K CB 0.004 32.575 32.500 0.117 0.000 0.714 133 K HN 0.213 nan 8.250 nan 0.000 0.438 134 I N 0.616 121.246 120.570 0.100 0.000 2.202 134 I HA -0.149 4.022 4.170 0.001 0.000 0.242 134 I C 2.469 178.599 176.117 0.022 0.000 1.091 134 I CA 1.546 62.923 61.300 0.128 0.000 1.368 134 I CB -1.690 36.465 38.000 0.259 0.000 1.058 134 I HN 0.269 nan 8.210 nan 0.000 0.410 135 G N -0.050 108.765 108.800 0.024 0.000 2.440 135 G HA2 -0.301 3.660 3.960 0.001 0.000 0.218 135 G HA3 -0.301 3.660 3.960 0.001 0.000 0.218 135 G C 1.896 176.757 174.900 -0.066 0.000 1.154 135 G CA 1.275 46.370 45.100 -0.009 0.000 0.767 135 G HN 0.431 nan 8.290 nan 0.000 0.552 136 S N 0.089 115.740 115.700 -0.081 0.000 2.355 136 S HA -0.020 4.450 4.470 0.001 0.000 0.222 136 S C 2.437 176.908 174.600 -0.215 0.000 1.031 136 S CA 0.957 59.087 58.200 -0.118 0.000 0.993 136 S CB -0.279 62.866 63.200 -0.092 0.000 0.859 136 S HN 0.364 nan 8.310 nan 0.000 0.453 137 I N 1.329 121.706 120.570 -0.321 0.000 2.208 137 I HA -0.178 3.993 4.170 0.001 0.000 0.245 137 I C 2.387 178.149 176.117 -0.592 0.000 1.097 137 I CA 1.023 61.967 61.300 -0.594 0.000 1.363 137 I CB -0.424 36.962 38.000 -1.023 0.000 1.051 137 I HN 0.340 nan 8.210 nan 0.000 0.413 138 L N 1.289 122.271 121.223 -0.402 0.000 2.012 138 L HA -0.190 4.150 4.340 0.001 0.000 0.210 138 L C 2.589 179.345 176.870 -0.190 0.000 1.073 138 L CA 2.208 56.901 54.840 -0.244 0.000 0.748 138 L CB -0.906 41.115 42.059 -0.063 0.000 0.891 138 L HN 0.207 nan 8.230 nan 0.000 0.431 139 A N -0.493 122.234 122.820 -0.155 0.000 1.883 139 A HA -0.281 4.040 4.320 0.001 0.000 0.217 139 A C 2.333 179.835 177.584 -0.136 0.000 1.186 139 A CA 2.264 54.230 52.037 -0.117 0.000 0.624 139 A CB -0.585 18.359 19.000 -0.093 0.000 0.822 139 A HN 0.542 nan 8.150 nan 0.000 0.444 140 K N -0.600 119.691 120.400 -0.182 0.000 2.026 140 K HA -0.073 4.248 4.320 0.001 0.000 0.208 140 K C 1.876 178.365 176.600 -0.186 0.000 1.048 140 K CA 1.432 57.612 56.287 -0.178 0.000 0.929 140 K CB -0.433 31.938 32.500 -0.215 0.000 0.713 140 K HN 0.285 nan 8.250 nan 0.000 0.439 141 V N 1.320 121.073 119.914 -0.269 0.000 2.295 141 V HA -0.273 3.848 4.120 0.001 0.000 0.246 141 V C 2.138 178.154 176.094 -0.131 0.000 1.049 141 V CA 2.224 64.380 62.300 -0.239 0.000 1.024 141 V CB -0.678 30.932 31.823 -0.355 0.000 0.648 141 V HN 0.424 nan 8.190 nan 0.000 0.447 142 T N -0.669 113.817 114.554 -0.112 0.000 2.746 142 T HA -0.220 4.131 4.350 0.001 0.000 0.267 142 T C 1.754 176.426 174.700 -0.047 0.000 1.039 142 T CA 1.803 63.865 62.100 -0.064 0.000 1.142 142 T CB -0.362 68.472 68.868 -0.055 0.000 0.866 142 T HN 0.500 nan 8.240 nan 0.000 0.444 143 D N 0.925 121.291 120.400 -0.057 0.000 2.084 143 D HA -0.073 4.568 4.640 0.001 0.000 0.196 143 D C 2.246 178.529 176.300 -0.028 0.000 0.985 143 D CA 1.067 55.043 54.000 -0.040 0.000 0.826 143 D CB -0.123 40.648 40.800 -0.048 0.000 0.978 143 D HN 0.431 nan 8.370 nan 0.000 0.456 144 E N -0.283 119.896 120.200 -0.036 0.000 2.153 144 E HA -0.180 4.171 4.350 0.001 0.000 0.194 144 E C 1.446 178.055 176.600 0.015 0.000 0.988 144 E CA 0.641 57.034 56.400 -0.011 0.000 0.811 144 E CB -0.154 29.536 29.700 -0.017 0.000 0.746 144 E HN 0.182 nan 8.360 nan 0.000 0.466 145 N N 0.815 119.521 118.700 0.009 0.000 2.571 145 N HA -0.055 4.685 4.740 0.001 0.000 0.189 145 N C 1.183 176.715 175.510 0.038 0.000 1.154 145 N CA 0.256 53.330 53.050 0.039 0.000 0.907 145 N CB 0.113 38.619 38.487 0.031 0.000 0.977 145 N HN 0.059 nan 8.380 nan 0.000 0.449 146 R N -1.437 119.076 120.500 0.021 0.000 2.189 146 R HA 0.037 4.378 4.340 0.001 0.000 0.223 146 R C -0.040 176.276 176.300 0.027 0.000 1.092 146 R CA 0.822 56.934 56.100 0.020 0.000 0.989 146 R CB 0.001 30.306 30.300 0.009 0.000 0.876 146 R HN 0.080 nan 8.270 nan 0.000 0.457 147 T N 2.125 116.699 114.554 0.033 0.000 2.792 147 T HA 0.290 4.641 4.350 0.001 0.000 0.280 147 T C -2.549 172.181 174.700 0.051 0.000 0.990 147 T CA -1.659 60.462 62.100 0.035 0.000 0.960 147 T CB 2.156 71.040 68.868 0.026 0.000 0.939 147 T HN -0.171 nan 8.240 nan 0.000 0.439 148 P HA 0.225 nan 4.420 nan 0.000 0.264 148 P C 1.105 178.442 177.300 0.062 0.000 1.193 148 P CA 0.927 64.064 63.100 0.062 0.000 0.763 148 P CB 0.319 32.049 31.700 0.049 0.000 0.810 149 G N 2.341 111.191 108.800 0.085 0.000 2.253 149 G HA2 -0.338 3.623 3.960 0.001 0.000 0.251 149 G HA3 -0.338 3.623 3.960 0.001 0.000 0.251 149 G C 0.719 175.667 174.900 0.081 0.000 0.998 149 G CA 0.347 45.489 45.100 0.070 0.000 0.621 149 G HN 0.555 nan 8.290 nan 0.000 0.524 150 L N 0.437 121.711 121.223 0.084 0.000 2.109 150 L HA 0.368 4.709 4.340 0.001 0.000 0.207 150 L C 2.491 179.424 176.870 0.105 0.000 1.086 150 L CA 2.616 57.498 54.840 0.070 0.000 0.760 150 L CB -0.505 41.583 42.059 0.048 0.000 0.910 150 L HN 0.376 nan 8.230 nan 0.000 0.437 151 L N -0.313 121.008 121.223 0.163 0.000 2.079 151 L HA -0.189 4.152 4.340 0.001 0.000 0.210 151 L C 2.629 179.734 176.870 0.391 0.000 1.081 151 L CA 1.552 56.531 54.840 0.232 0.000 0.752 151 L CB -0.704 41.502 42.059 0.244 0.000 0.896 151 L HN 0.240 nan 8.230 nan 0.000 0.433 152 R N -0.236 120.468 120.500 0.339 0.000 2.139 152 R HA -0.167 4.174 4.340 0.001 0.000 0.243 152 R C 2.639 178.989 176.300 0.082 0.000 1.145 152 R CA 1.483 57.648 56.100 0.108 0.000 0.976 152 R CB -0.779 29.463 30.300 -0.097 0.000 0.866 152 R HN 0.730 nan 8.270 nan 0.000 0.449 153 S N -0.424 115.324 115.700 0.081 0.000 2.402 153 S HA -0.105 4.365 4.470 0.001 0.000 0.229 153 S C 1.982 176.618 174.600 0.059 0.000 1.021 153 S CA 0.957 59.188 58.200 0.052 0.000 0.974 153 S CB -0.401 62.819 63.200 0.033 0.000 0.800 153 S HN 0.414 nan 8.310 nan 0.000 0.484 154 L N 1.300 122.572 121.223 0.081 0.000 2.012 154 L HA -0.166 4.175 4.340 0.001 0.000 0.210 154 L C 2.483 179.393 176.870 0.067 0.000 1.073 154 L CA 2.562 57.427 54.840 0.041 0.000 0.748 154 L CB -0.813 41.247 42.059 0.001 0.000 0.891 154 L HN 0.409 nan 8.230 nan 0.000 0.431 155 D N -1.102 119.394 120.400 0.161 0.000 2.097 155 D HA -0.182 4.459 4.640 0.001 0.000 0.195 155 D C 2.114 178.467 176.300 0.088 0.000 0.989 155 D CA 1.393 55.499 54.000 0.176 0.000 0.827 155 D CB 0.177 41.186 40.800 0.348 0.000 0.966 155 D HN 0.127 nan 8.370 nan 0.000 0.456 156 V N 0.234 120.182 119.914 0.057 0.000 2.307 156 V HA -0.182 3.938 4.120 0.001 0.000 0.245 156 V C 2.570 178.677 176.094 0.021 0.000 1.045 156 V CA 1.693 64.006 62.300 0.022 0.000 1.024 156 V CB -0.361 31.460 31.823 -0.002 0.000 0.651 156 V HN 0.380 nan 8.190 nan 0.000 0.449 157 V N -2.947 116.979 119.914 0.020 0.000 2.951 157 V HA 0.105 4.226 4.120 0.001 0.000 0.255 157 V C 1.143 177.246 176.094 0.015 0.000 1.088 157 V CA 0.444 62.752 62.300 0.014 0.000 1.109 157 V CB -0.146 31.681 31.823 0.007 0.000 0.724 157 V HN 0.498 nan 8.190 nan 0.000 0.471 158 S N 0.000 115.712 115.700 0.020 0.000 2.498 158 S HA 0.000 4.471 4.470 0.001 0.000 0.327 158 S CA 0.000 58.206 58.200 0.010 0.000 1.107 158 S CB 0.000 63.218 63.200 0.030 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517