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 3ak9_1_F DATA FIRST_RESID 13 DATA SEQUENCE NLLYTRNDVS ESDKKATVEL LNRQVIQFID LSLITKQAHW NMRGANFIAV DATA SEQUENCE HEMLDGFRTA LTDHLDTMAE RAVQLGGVAL GTTQVINSKT PLKSYPLDIH DATA SEQUENCE NVQDHLKELA DRYAVVANDV RKAIGEAKDE DTADIFTAAS RDLDKFLWFI DATA SEQUENCE ESNIE 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.520 175.510 0.016 0.000 1.280 13 N CA 0.000 53.059 53.050 0.015 0.000 0.885 13 N CB 0.000 38.494 38.487 0.011 0.000 1.341 14 L N 2.731 123.963 121.223 0.015 0.000 2.483 14 L HA 0.251 4.591 4.340 0.001 0.000 0.276 14 L C 0.736 177.622 176.870 0.026 0.000 1.213 14 L CA -0.150 54.697 54.840 0.012 0.000 0.843 14 L CB 0.479 42.540 42.059 0.003 0.000 1.107 14 L HN 0.119 nan 8.230 nan 0.000 0.487 15 L N 2.445 123.680 121.223 0.019 0.000 2.397 15 L HA 0.126 4.467 4.340 0.001 0.000 0.271 15 L C -0.057 176.840 176.870 0.045 0.000 1.148 15 L CA -0.340 54.525 54.840 0.042 0.000 0.825 15 L CB 0.256 42.330 42.059 0.026 0.000 1.117 15 L HN 0.442 nan 8.230 nan 0.000 0.456 16 Y N 2.575 122.872 120.300 -0.005 0.000 2.610 16 Y HA 0.123 4.673 4.550 0.000 0.000 0.332 16 Y C 0.346 176.242 175.900 -0.007 0.000 1.201 16 Y CA 0.592 58.688 58.100 -0.006 0.000 1.465 16 Y CB 0.737 39.194 38.460 -0.005 0.000 1.283 16 Y HN 0.572 nan 8.280 nan 0.000 0.563 17 T N 5.595 119.519 114.554 -1.050 0.000 2.889 17 T HA 0.345 4.695 4.350 0.001 0.000 0.315 17 T C 0.422 174.551 174.700 -0.952 0.000 1.291 17 T CA -0.839 60.771 62.100 -0.817 0.000 1.028 17 T CB 1.250 69.918 68.868 -0.334 0.000 1.235 17 T HN 0.801 nan 8.240 nan 0.000 0.491 18 R N 1.463 121.654 120.500 -0.516 0.000 2.285 18 R HA 0.065 4.406 4.340 0.001 0.000 0.213 18 R C 0.967 177.167 176.300 -0.166 0.000 1.068 18 R CA 0.126 56.083 56.100 -0.237 0.000 1.004 18 R CB -0.115 30.146 30.300 -0.064 0.000 0.873 18 R HN 0.456 nan 8.270 nan 0.000 0.467 19 N N 2.507 121.099 118.700 -0.180 0.000 2.411 19 N HA -0.105 4.635 4.740 0.001 0.000 0.265 19 N C -0.282 175.160 175.510 -0.114 0.000 1.266 19 N CA 0.485 53.462 53.050 -0.123 0.000 0.889 19 N CB 0.777 39.193 38.487 -0.118 0.000 1.069 19 N HN 0.171 nan 8.380 nan 0.000 0.476 20 D N 2.640 122.995 120.400 -0.074 0.000 2.427 20 D HA 0.018 4.659 4.640 0.001 0.000 0.224 20 D C 0.164 176.438 176.300 -0.044 0.000 1.157 20 D CA -0.354 53.613 54.000 -0.055 0.000 0.828 20 D CB -0.337 40.443 40.800 -0.033 0.000 0.974 20 D HN 0.088 nan 8.370 nan 0.000 0.498 21 V N 1.851 121.734 119.914 -0.051 0.000 2.814 21 V HA -0.002 4.118 4.120 0.001 0.000 0.307 21 V C 1.306 177.379 176.094 -0.035 0.000 1.089 21 V CA 0.085 62.359 62.300 -0.042 0.000 1.212 21 V CB 0.431 32.224 31.823 -0.049 0.000 0.912 21 V HN 0.499 nan 8.190 nan 0.000 0.497 22 S N 3.092 118.777 115.700 -0.025 0.000 2.573 22 S HA 0.042 4.512 4.470 0.001 0.000 0.277 22 S C 1.126 175.716 174.600 -0.016 0.000 1.346 22 S CA 0.364 58.554 58.200 -0.016 0.000 1.034 22 S CB 0.685 63.878 63.200 -0.011 0.000 0.879 22 S HN 0.867 nan 8.310 nan 0.000 0.528 23 E N 1.359 121.553 120.200 -0.009 0.000 2.070 23 E HA -0.205 4.145 4.350 0.001 0.000 0.197 23 E C 2.072 178.669 176.600 -0.005 0.000 1.004 23 E CA 1.527 57.924 56.400 -0.006 0.000 0.805 23 E CB -0.457 29.246 29.700 0.004 0.000 0.744 23 E HN 0.768 nan 8.360 nan 0.000 0.451 24 S N 0.200 115.898 115.700 -0.003 0.000 2.359 24 S HA -0.190 4.280 4.470 0.001 0.000 0.224 24 S C 1.574 176.171 174.600 -0.004 0.000 1.035 24 S CA 1.760 59.959 58.200 -0.002 0.000 1.018 24 S CB -0.395 62.805 63.200 -0.001 0.000 0.876 24 S HN 0.321 nan 8.310 nan 0.000 0.448 25 D N 0.876 121.272 120.400 -0.008 0.000 2.117 25 D HA -0.035 4.606 4.640 0.001 0.000 0.197 25 D C 2.105 178.396 176.300 -0.015 0.000 0.987 25 D CA 1.014 55.008 54.000 -0.011 0.000 0.829 25 D CB -0.262 40.529 40.800 -0.016 0.000 0.961 25 D HN 0.472 nan 8.370 nan 0.000 0.460 26 K N 0.687 121.076 120.400 -0.020 0.000 2.009 26 K HA -0.126 4.194 4.320 0.001 0.000 0.210 26 K C 2.124 178.716 176.600 -0.014 0.000 1.049 26 K CA 1.101 57.373 56.287 -0.025 0.000 0.929 26 K CB 0.020 32.502 32.500 -0.030 0.000 0.714 26 K HN 0.055 nan 8.250 nan 0.000 0.440 27 K N 0.291 120.686 120.400 -0.008 0.000 2.032 27 K HA -0.135 4.185 4.320 0.001 0.000 0.209 27 K C 2.245 178.848 176.600 0.005 0.000 1.048 27 K CA 1.352 57.638 56.287 -0.001 0.000 0.927 27 K CB -0.183 32.318 32.500 0.002 0.000 0.712 27 K HN 0.153 nan 8.250 nan 0.000 0.441 28 A N 0.868 123.692 122.820 0.006 0.000 1.933 28 A HA -0.142 4.178 4.320 0.001 0.000 0.218 28 A C 2.201 179.799 177.584 0.025 0.000 1.175 28 A CA 1.984 54.029 52.037 0.014 0.000 0.628 28 A CB -0.813 18.195 19.000 0.013 0.000 0.814 28 A HN 0.263 nan 8.150 nan 0.000 0.444 29 T N -0.533 114.030 114.554 0.015 0.000 2.812 29 T HA -0.073 4.277 4.350 0.001 0.000 0.264 29 T C 1.870 176.584 174.700 0.024 0.000 1.042 29 T CA 1.355 63.466 62.100 0.018 0.000 1.140 29 T CB -0.366 68.489 68.868 -0.021 0.000 0.870 29 T HN 0.135 nan 8.240 nan 0.000 0.445 30 V N 1.876 121.794 119.914 0.007 0.000 2.332 30 V HA -0.158 3.963 4.120 0.001 0.000 0.248 30 V C 2.709 178.819 176.094 0.027 0.000 1.055 30 V CA 1.569 63.874 62.300 0.008 0.000 1.038 30 V CB -0.501 31.321 31.823 -0.002 0.000 0.651 30 V HN 0.421 nan 8.190 nan 0.000 0.450 31 E N -0.321 119.896 120.200 0.028 0.000 2.051 31 E HA -0.220 4.130 4.350 0.001 0.000 0.192 31 E C 2.135 178.764 176.600 0.048 0.000 0.991 31 E CA 1.127 57.545 56.400 0.031 0.000 0.799 31 E CB -0.473 29.240 29.700 0.022 0.000 0.748 31 E HN 0.424 nan 8.360 nan 0.000 0.449 32 L N 0.710 121.978 121.223 0.076 0.000 2.017 32 L HA -0.148 4.192 4.340 0.001 0.000 0.208 32 L C 2.437 179.423 176.870 0.192 0.000 1.073 32 L CA 1.232 56.142 54.840 0.117 0.000 0.745 32 L CB -0.508 41.672 42.059 0.201 0.000 0.894 32 L HN 0.078 nan 8.230 nan 0.000 0.432 33 L N -0.774 120.588 121.223 0.231 0.000 2.012 33 L HA -0.250 4.090 4.340 0.001 0.000 0.210 33 L C 2.314 179.243 176.870 0.098 0.000 1.073 33 L CA 1.295 56.263 54.840 0.214 0.000 0.748 33 L CB -0.711 41.386 42.059 0.064 0.000 0.891 33 L HN 0.354 nan 8.230 nan 0.000 0.431 34 N N -0.099 118.635 118.700 0.057 0.000 2.223 34 N HA -0.195 4.545 4.740 0.001 0.000 0.185 34 N C 1.922 177.452 175.510 0.032 0.000 1.016 34 N CA 1.009 54.080 53.050 0.034 0.000 0.863 34 N CB -0.194 38.308 38.487 0.025 0.000 0.983 34 N HN 0.237 nan 8.380 nan 0.000 0.429 35 R N 0.953 121.470 120.500 0.029 0.000 2.091 35 R HA -0.074 4.266 4.340 0.001 0.000 0.238 35 R C 1.960 178.272 176.300 0.021 0.000 1.136 35 R CA 1.294 57.402 56.100 0.015 0.000 0.959 35 R CB 0.073 30.369 30.300 -0.008 0.000 0.856 35 R HN 0.173 nan 8.270 nan 0.000 0.437 36 Q N -0.229 119.573 119.800 0.004 0.000 2.079 36 Q HA -0.090 4.250 4.340 0.001 0.000 0.200 36 Q C 2.263 178.293 176.000 0.051 0.000 0.974 36 Q CA 1.410 57.219 55.803 0.009 0.000 0.840 36 Q CB -0.381 28.281 28.738 -0.127 0.000 0.898 36 Q HN 0.253 nan 8.270 nan 0.000 0.430 37 V N 1.549 121.466 119.914 0.005 0.000 2.282 37 V HA -0.280 3.840 4.120 0.001 0.000 0.249 37 V C 2.385 178.536 176.094 0.094 0.000 1.057 37 V CA 1.686 64.001 62.300 0.025 0.000 1.032 37 V CB -0.629 31.201 31.823 0.011 0.000 0.645 37 V HN 0.254 nan 8.190 nan 0.000 0.447 38 I N 0.409 121.023 120.570 0.074 0.000 2.127 38 I HA -0.351 3.819 4.170 0.001 0.000 0.241 38 I C 2.812 178.979 176.117 0.084 0.000 1.075 38 I CA 2.290 63.630 61.300 0.067 0.000 1.334 38 I CB -0.474 37.553 38.000 0.044 0.000 1.040 38 I HN 0.519 nan 8.210 nan 0.000 0.405 39 Q N 0.020 119.884 119.800 0.107 0.000 2.172 39 Q HA -0.159 4.181 4.340 0.001 0.000 0.200 39 Q C 2.098 178.146 176.000 0.079 0.000 0.964 39 Q CA 1.388 57.236 55.803 0.075 0.000 0.855 39 Q CB -0.500 28.263 28.738 0.041 0.000 0.918 39 Q HN 0.319 nan 8.270 nan 0.000 0.444 40 F N 1.413 121.332 119.950 -0.051 0.000 2.186 40 F HA -0.021 4.506 4.527 0.001 0.000 0.299 40 F C 2.041 177.817 175.800 -0.040 0.000 1.090 40 F CA 0.716 58.685 58.000 -0.052 0.000 1.307 40 F CB -0.145 38.850 39.000 -0.008 0.000 1.019 40 F HN 0.016 nan 8.300 nan 0.000 0.489 41 I N -0.411 120.255 120.570 0.161 0.000 2.202 41 I HA -0.286 3.884 4.170 0.001 0.000 0.242 41 I C 2.244 178.377 176.117 0.026 0.000 1.091 41 I CA 1.611 62.960 61.300 0.082 0.000 1.368 41 I CB -0.413 37.629 38.000 0.070 0.000 1.058 41 I HN 0.022 nan 8.210 nan 0.000 0.410 42 D N 0.910 121.319 120.400 0.016 0.000 2.123 42 D HA -0.205 4.436 4.640 0.001 0.000 0.196 42 D C 2.032 178.296 176.300 -0.061 0.000 0.992 42 D CA 1.216 55.210 54.000 -0.010 0.000 0.833 42 D CB -0.059 40.741 40.800 0.000 0.000 0.954 42 D HN 0.106 nan 8.370 nan 0.000 0.455 43 L N 0.407 121.559 121.223 -0.120 0.000 2.131 43 L HA -0.132 4.208 4.340 0.001 0.000 0.210 43 L C 2.406 179.171 176.870 -0.175 0.000 1.092 43 L CA 1.961 56.670 54.840 -0.219 0.000 0.759 43 L CB -0.824 40.965 42.059 -0.450 0.000 0.903 43 L HN 0.149 nan 8.230 nan 0.000 0.435 44 S N -1.043 114.590 115.700 -0.111 0.000 2.368 44 S HA -0.212 4.259 4.470 0.001 0.000 0.225 44 S C 2.027 176.560 174.600 -0.112 0.000 1.030 44 S CA 1.547 59.701 58.200 -0.077 0.000 0.999 44 S CB -0.952 62.239 63.200 -0.016 0.000 0.844 44 S HN 0.485 nan 8.310 nan 0.000 0.459 45 L N 0.603 121.773 121.223 -0.088 0.000 2.056 45 L HA 0.010 4.351 4.340 0.001 0.000 0.207 45 L C 2.689 179.451 176.870 -0.180 0.000 1.078 45 L CA 1.299 56.082 54.840 -0.096 0.000 0.749 45 L CB -0.651 41.395 42.059 -0.023 0.000 0.901 45 L HN 0.302 nan 8.230 nan 0.000 0.433 46 I N -0.373 120.084 120.570 -0.188 0.000 2.286 46 I HA -0.279 3.891 4.170 0.001 0.000 0.248 46 I C 2.519 178.404 176.117 -0.386 0.000 1.115 46 I CA 1.452 62.549 61.300 -0.339 0.000 1.392 46 I CB -0.427 37.425 38.000 -0.247 0.000 1.065 46 I HN 0.259 nan 8.210 nan 0.000 0.418 47 T N 0.469 114.891 114.554 -0.221 0.000 2.708 47 T HA -0.161 4.189 4.350 0.001 0.000 0.266 47 T C 1.999 176.480 174.700 -0.364 0.000 1.037 47 T CA 1.098 63.099 62.100 -0.167 0.000 1.146 47 T CB -0.078 68.772 68.868 -0.030 0.000 0.865 47 T HN 0.160 nan 8.240 nan 0.000 0.435 48 K N 0.874 120.967 120.400 -0.513 0.000 2.097 48 K HA -0.040 4.280 4.320 0.001 0.000 0.205 48 K C 2.450 178.372 176.600 -1.129 0.000 1.050 48 K CA 1.073 56.779 56.287 -0.969 0.000 0.938 48 K CB -0.436 31.405 32.500 -1.098 0.000 0.718 48 K HN 0.285 nan 8.250 nan 0.000 0.442 49 Q N 0.923 120.343 119.800 -0.634 0.000 2.077 49 Q HA -0.132 4.208 4.340 0.001 0.000 0.206 49 Q C 1.812 177.717 176.000 -0.158 0.000 0.989 49 Q CA 2.277 57.943 55.803 -0.228 0.000 0.853 49 Q CB -0.364 28.266 28.738 -0.180 0.000 0.907 49 Q HN 0.270 nan 8.270 nan 0.000 0.418 50 A N -0.792 121.846 122.820 -0.304 0.000 1.898 50 A HA -0.195 4.126 4.320 0.001 0.000 0.216 50 A C 1.998 179.405 177.584 -0.294 0.000 1.181 50 A CA 1.705 53.560 52.037 -0.304 0.000 0.620 50 A CB -1.145 17.772 19.000 -0.138 0.000 0.819 50 A HN 0.742 nan 8.150 nan 0.000 0.442 51 H N -1.676 117.169 119.070 -0.374 0.000 2.321 51 H HA -0.234 4.322 4.556 0.001 0.000 0.295 51 H C 1.770 177.140 175.328 0.070 0.000 1.102 51 H CA 2.586 58.457 56.048 -0.295 0.000 1.266 51 H CB -0.202 29.215 29.762 -0.575 0.000 1.363 51 H HN 0.620 nan 8.280 nan 0.000 0.492 52 W N 0.357 121.706 121.300 0.082 0.000 2.418 52 W HA 0.045 4.705 4.660 0.000 0.000 0.292 52 W C 1.274 177.845 176.519 0.086 0.000 1.213 52 W CA 0.566 57.964 57.345 0.089 0.000 1.283 52 W CB -0.454 29.077 29.460 0.118 0.000 1.119 52 W HN 0.356 nan 8.180 nan 0.000 0.542 53 N N 0.019 118.874 118.700 0.258 0.000 2.203 53 N HA 0.066 4.806 4.740 0.001 0.000 0.207 53 N C 0.434 176.086 175.510 0.237 0.000 1.130 53 N CA 0.139 53.350 53.050 0.267 0.000 0.861 53 N CB 0.231 38.889 38.487 0.285 0.000 1.005 53 N HN 0.185 nan 8.380 nan 0.000 0.507 54 M N 0.562 120.211 119.600 0.081 0.000 2.342 54 M HA 0.490 4.971 4.480 0.001 0.000 0.332 54 M C -0.161 176.298 176.300 0.263 0.000 1.166 54 M CA -0.466 54.939 55.300 0.175 0.000 1.086 54 M CB 1.487 34.119 32.600 0.054 0.000 1.541 54 M HN -0.109 nan 8.290 nan 0.000 0.462 55 R N 0.950 121.584 120.500 0.224 0.000 2.663 55 R HA 0.933 5.274 4.340 0.001 0.000 0.267 55 R C -0.633 175.723 176.300 0.092 0.000 1.038 55 R CA -0.511 55.605 56.100 0.028 0.000 0.886 55 R CB 1.249 31.473 30.300 -0.127 0.000 1.249 55 R HN 1.231 nan 8.270 nan 0.000 0.463 56 G N 0.287 109.113 108.800 0.042 0.000 2.318 56 G HA2 0.320 4.281 3.960 0.001 0.000 0.367 56 G HA3 0.320 4.281 3.960 0.001 0.000 0.367 56 G C -0.953 173.999 174.900 0.087 0.000 1.260 56 G CA -0.479 44.655 45.100 0.057 0.000 1.055 56 G HN 0.985 nan 8.290 nan 0.000 0.484 57 A N -0.176 122.681 122.820 0.063 0.000 2.565 57 A HA 0.463 4.783 4.320 0.001 0.000 0.237 57 A C 1.341 178.965 177.584 0.066 0.000 1.053 57 A CA 1.847 53.915 52.037 0.052 0.000 0.755 57 A CB -0.270 18.748 19.000 0.031 0.000 0.980 57 A HN 2.573 nan 8.150 nan 0.000 0.506 58 N N 0.092 118.824 118.700 0.052 0.000 2.782 58 N HA -0.241 4.499 4.740 0.001 0.000 0.251 58 N C 0.069 175.598 175.510 0.033 0.000 1.101 58 N CA 1.477 54.538 53.050 0.020 0.000 0.764 58 N CB -1.935 36.542 38.487 -0.016 0.000 1.122 58 N HN 0.816 nan 8.380 nan 0.000 0.561 59 F N 0.682 120.608 119.950 -0.041 0.000 2.046 59 F HA -0.103 4.425 4.527 0.001 0.000 0.297 59 F C 2.086 177.856 175.800 -0.050 0.000 1.123 59 F CA 2.049 60.019 58.000 -0.050 0.000 1.199 59 F CB -0.630 38.326 39.000 -0.073 0.000 0.972 59 F HN 0.203 nan 8.300 nan 0.000 0.474 60 I N 0.908 121.331 120.570 -0.245 0.000 2.226 60 I HA -0.127 4.043 4.170 0.001 0.000 0.245 60 I C 2.370 178.306 176.117 -0.302 0.000 1.100 60 I CA 1.744 62.807 61.300 -0.396 0.000 1.374 60 I CB -1.099 36.870 38.000 -0.052 0.000 1.057 60 I HN 0.241 nan 8.210 nan 0.000 0.413 61 A N -0.580 122.119 122.820 -0.202 0.000 1.930 61 A HA -0.099 4.221 4.320 0.001 0.000 0.217 61 A C 2.349 179.783 177.584 -0.249 0.000 1.175 61 A CA 1.859 53.780 52.037 -0.194 0.000 0.627 61 A CB -1.100 17.805 19.000 -0.159 0.000 0.815 61 A HN 0.308 nan 8.150 nan 0.000 0.443 62 V N -0.500 119.261 119.914 -0.255 0.000 2.358 62 V HA -0.260 3.860 4.120 0.001 0.000 0.246 62 V C 2.442 178.355 176.094 -0.303 0.000 1.047 62 V CA 2.402 64.543 62.300 -0.266 0.000 1.035 62 V CB -1.023 30.692 31.823 -0.180 0.000 0.658 62 V HN 0.860 nan 8.190 nan 0.000 0.452 63 H N 0.800 119.558 119.070 -0.519 0.000 2.319 63 H HA -0.207 4.349 4.556 0.001 0.000 0.297 63 H C 2.268 177.456 175.328 -0.234 0.000 1.097 63 H CA 2.453 58.197 56.048 -0.508 0.000 1.285 63 H CB 0.009 29.134 29.762 -1.062 0.000 1.368 63 H HN 0.532 nan 8.280 nan 0.000 0.495 64 E N -0.235 119.825 120.200 -0.234 0.000 2.107 64 E HA -0.169 4.182 4.350 0.001 0.000 0.191 64 E C 2.367 178.772 176.600 -0.324 0.000 0.982 64 E CA 0.956 57.222 56.400 -0.223 0.000 0.809 64 E CB -0.119 29.498 29.700 -0.138 0.000 0.756 64 E HN 0.559 nan 8.360 nan 0.000 0.459 65 M N 0.877 120.237 119.600 -0.400 0.000 2.108 65 M HA -0.195 4.285 4.480 0.001 0.000 0.261 65 M C 1.977 177.708 176.300 -0.948 0.000 1.066 65 M CA 1.485 56.423 55.300 -0.603 0.000 1.107 65 M CB -0.003 32.229 32.600 -0.613 0.000 1.356 65 M HN 0.112 nan 8.290 nan 0.000 0.406 66 L N -0.109 120.650 121.223 -0.773 0.000 2.131 66 L HA -0.235 4.105 4.340 0.001 0.000 0.210 66 L C 1.899 178.443 176.870 -0.543 0.000 1.092 66 L CA 0.990 55.403 54.840 -0.712 0.000 0.759 66 L CB -0.968 40.847 42.059 -0.407 0.000 0.903 66 L HN 0.293 nan 8.230 nan 0.000 0.435 67 D N 0.237 120.324 120.400 -0.521 0.000 2.144 67 D HA -0.130 4.511 4.640 0.001 0.000 0.199 67 D C 2.147 178.276 176.300 -0.285 0.000 0.984 67 D CA 1.433 55.162 54.000 -0.451 0.000 0.834 67 D CB -0.248 40.309 40.800 -0.405 0.000 0.955 67 D HN 0.313 nan 8.370 nan 0.000 0.465 68 G N 0.096 108.724 108.800 -0.287 0.000 2.418 68 G HA2 -0.247 3.713 3.960 0.001 0.000 0.217 68 G HA3 -0.247 3.713 3.960 0.001 0.000 0.217 68 G C 1.353 176.207 174.900 -0.077 0.000 1.158 68 G CA 0.310 45.320 45.100 -0.151 0.000 0.771 68 G HN 0.150 nan 8.290 nan 0.000 0.545 69 F N 1.368 121.057 119.950 -0.435 0.000 2.102 69 F HA -0.002 4.526 4.527 0.000 0.000 0.298 69 F C 2.635 178.319 175.800 -0.193 0.000 1.105 69 F CA 1.084 58.726 58.000 -0.597 0.000 1.239 69 F CB -1.089 37.584 39.000 -0.546 0.000 0.991 69 F HN 0.125 nan 8.300 nan 0.000 0.474 70 R N 0.759 121.267 120.500 0.014 0.000 2.083 70 R HA -0.148 4.193 4.340 0.001 0.000 0.237 70 R C 1.960 178.271 176.300 0.019 0.000 1.137 70 R CA 2.389 58.477 56.100 -0.019 0.000 0.951 70 R CB -1.438 28.769 30.300 -0.155 0.000 0.851 70 R HN 0.216 nan 8.270 nan 0.000 0.434 71 T N 0.391 114.945 114.554 0.000 0.000 2.720 71 T HA -0.096 4.255 4.350 0.001 0.000 0.268 71 T C 1.776 176.523 174.700 0.079 0.000 1.037 71 T CA 1.681 63.795 62.100 0.022 0.000 1.144 71 T CB -0.533 68.337 68.868 0.003 0.000 0.864 71 T HN 0.463 nan 8.240 nan 0.000 0.444 72 A N 1.019 123.937 122.820 0.163 0.000 1.929 72 A HA 0.094 4.414 4.320 0.001 0.000 0.216 72 A C 2.296 180.076 177.584 0.327 0.000 1.176 72 A CA 0.951 53.141 52.037 0.255 0.000 0.628 72 A CB -0.744 18.582 19.000 0.544 0.000 0.816 72 A HN 0.463 nan 8.150 nan 0.000 0.444 73 L N 0.080 121.512 121.223 0.350 0.000 2.012 73 L HA -0.203 4.138 4.340 0.001 0.000 0.210 73 L C 3.065 180.119 176.870 0.307 0.000 1.073 73 L CA 1.974 57.038 54.840 0.375 0.000 0.748 73 L CB -1.091 41.082 42.059 0.190 0.000 0.891 73 L HN 0.658 nan 8.230 nan 0.000 0.431 74 T N -3.763 110.889 114.554 0.163 0.000 2.821 74 T HA -0.235 4.116 4.350 0.001 0.000 0.267 74 T C 1.489 176.229 174.700 0.066 0.000 1.046 74 T CA 1.512 63.674 62.100 0.103 0.000 1.139 74 T CB -0.417 68.483 68.868 0.054 0.000 0.871 74 T HN 0.287 nan 8.240 nan 0.000 0.454 75 D N 0.825 121.239 120.400 0.022 0.000 2.097 75 D HA -0.185 4.456 4.640 0.001 0.000 0.195 75 D C 2.211 178.459 176.300 -0.088 0.000 0.989 75 D CA 1.198 55.154 54.000 -0.073 0.000 0.827 75 D CB -0.220 40.480 40.800 -0.167 0.000 0.966 75 D HN 0.496 nan 8.370 nan 0.000 0.456 76 H N -0.467 118.654 119.070 0.084 0.000 2.353 76 H HA -0.057 4.500 4.556 0.001 0.000 0.300 76 H C 2.301 177.570 175.328 -0.098 0.000 1.090 76 H CA 1.505 57.560 56.048 0.012 0.000 1.327 76 H CB -0.438 29.380 29.762 0.094 0.000 1.383 76 H HN 0.319 nan 8.280 nan 0.000 0.508 77 L N 0.030 121.298 121.223 0.075 0.000 2.156 77 L HA 0.022 4.362 4.340 0.001 0.000 0.208 77 L C 1.889 178.748 176.870 -0.018 0.000 1.095 77 L CA 1.927 56.748 54.840 -0.032 0.000 0.770 77 L CB -0.610 41.498 42.059 0.082 0.000 0.914 77 L HN -0.063 nan 8.230 nan 0.000 0.439 78 D N 0.141 120.543 120.400 0.004 0.000 2.097 78 D HA -0.195 4.445 4.640 0.001 0.000 0.195 78 D C 1.909 178.192 176.300 -0.029 0.000 0.989 78 D CA 1.951 55.945 54.000 -0.010 0.000 0.827 78 D CB 0.002 40.797 40.800 -0.008 0.000 0.966 78 D HN 0.429 nan 8.370 nan 0.000 0.456 79 T N -0.176 114.357 114.554 -0.035 0.000 2.746 79 T HA -0.155 4.195 4.350 0.001 0.000 0.267 79 T C 2.004 176.661 174.700 -0.072 0.000 1.039 79 T CA 1.200 63.272 62.100 -0.047 0.000 1.142 79 T CB -0.206 68.644 68.868 -0.032 0.000 0.866 79 T HN 0.218 nan 8.240 nan 0.000 0.444 80 M N 0.799 120.348 119.600 -0.084 0.000 2.099 80 M HA 0.000 4.481 4.480 0.001 0.000 0.262 80 M C 2.886 179.143 176.300 -0.073 0.000 1.067 80 M CA 1.463 56.700 55.300 -0.106 0.000 1.124 80 M CB -0.487 32.046 32.600 -0.111 0.000 1.353 80 M HN 0.306 nan 8.290 nan 0.000 0.410 81 A N 0.490 123.279 122.820 -0.051 0.000 1.908 81 A HA -0.197 4.124 4.320 0.001 0.000 0.218 81 A C 1.914 179.476 177.584 -0.037 0.000 1.181 81 A CA 1.873 53.891 52.037 -0.032 0.000 0.627 81 A CB -0.731 18.259 19.000 -0.017 0.000 0.818 81 A HN 0.549 nan 8.150 nan 0.000 0.445 82 E N -1.231 118.944 120.200 -0.042 0.000 2.208 82 E HA -0.162 4.188 4.350 0.001 0.000 0.193 82 E C 2.226 178.792 176.600 -0.056 0.000 0.988 82 E CA 0.887 57.262 56.400 -0.042 0.000 0.828 82 E CB -0.073 29.604 29.700 -0.039 0.000 0.763 82 E HN 0.465 nan 8.360 nan 0.000 0.478 83 R N 1.382 121.836 120.500 -0.076 0.000 2.081 83 R HA -0.079 4.261 4.340 0.001 0.000 0.235 83 R C 1.994 178.245 176.300 -0.081 0.000 1.131 83 R CA 1.589 57.631 56.100 -0.096 0.000 0.960 83 R CB -0.623 29.589 30.300 -0.146 0.000 0.856 83 R HN 0.131 nan 8.270 nan 0.000 0.436 84 A N -0.293 122.487 122.820 -0.066 0.000 1.908 84 A HA -0.104 4.216 4.320 0.001 0.000 0.218 84 A C 2.299 179.859 177.584 -0.040 0.000 1.181 84 A CA 1.821 53.831 52.037 -0.045 0.000 0.627 84 A CB -0.700 18.285 19.000 -0.026 0.000 0.818 84 A HN 0.188 nan 8.150 nan 0.000 0.445 85 V N -0.191 119.700 119.914 -0.037 0.000 2.427 85 V HA -0.305 3.815 4.120 0.001 0.000 0.248 85 V C 2.568 178.637 176.094 -0.043 0.000 1.051 85 V CA 2.168 64.449 62.300 -0.033 0.000 1.048 85 V CB -0.970 30.838 31.823 -0.026 0.000 0.666 85 V HN 0.646 nan 8.190 nan 0.000 0.456 86 Q N -0.260 119.509 119.800 -0.052 0.000 2.181 86 Q HA -0.150 4.191 4.340 0.001 0.000 0.205 86 Q C 2.014 177.971 176.000 -0.071 0.000 0.980 86 Q CA 1.436 57.202 55.803 -0.062 0.000 0.862 86 Q CB -0.221 28.478 28.738 -0.066 0.000 0.905 86 Q HN 0.546 nan 8.270 nan 0.000 0.429 87 L N -1.250 119.933 121.223 -0.066 0.000 2.591 87 L HA 0.134 4.475 4.340 0.001 0.000 0.228 87 L C 1.073 177.906 176.870 -0.061 0.000 1.133 87 L CA 0.444 55.244 54.840 -0.067 0.000 0.880 87 L CB 0.107 42.130 42.059 -0.060 0.000 1.033 87 L HN 0.463 nan 8.230 nan 0.000 0.450 88 G N -0.516 108.251 108.800 -0.054 0.000 2.179 88 G HA2 -0.192 3.769 3.960 0.001 0.000 0.220 88 G HA3 -0.192 3.769 3.960 0.001 0.000 0.220 88 G C 0.486 175.373 174.900 -0.022 0.000 0.990 88 G CA -0.282 44.793 45.100 -0.042 0.000 0.646 88 G HN 0.484 nan 8.290 nan 0.000 0.517 89 G N -1.086 107.701 108.800 -0.022 0.000 2.557 89 G HA2 0.635 4.596 3.960 0.001 0.000 0.292 89 G HA3 0.635 4.596 3.960 0.001 0.000 0.292 89 G C -0.231 174.664 174.900 -0.008 0.000 1.237 89 G CA 0.001 45.094 45.100 -0.012 0.000 0.978 89 G HN 0.928 nan 8.290 nan 0.000 0.498 90 V N 0.663 120.576 119.914 -0.002 0.000 2.370 90 V HA 0.570 4.690 4.120 0.001 0.000 0.283 90 V C 0.689 176.784 176.094 0.002 0.000 1.023 90 V CA -0.813 61.488 62.300 0.001 0.000 0.857 90 V CB 0.942 32.768 31.823 0.005 0.000 0.985 90 V HN 1.002 nan 8.190 nan 0.000 0.443 91 A N 6.514 129.334 122.820 -0.000 0.000 2.409 91 A HA 0.666 4.987 4.320 0.001 0.000 0.262 91 A C -0.383 177.206 177.584 0.008 0.000 1.113 91 A CA -0.152 51.886 52.037 0.002 0.000 0.790 91 A CB -0.001 18.997 19.000 -0.002 0.000 1.046 91 A HN 0.824 nan 8.150 nan 0.000 0.496 92 L N 3.168 124.399 121.223 0.013 0.000 2.276 92 L HA 0.581 4.922 4.340 0.001 0.000 0.286 92 L C 0.983 177.866 176.870 0.022 0.000 1.024 92 L CA -0.097 54.753 54.840 0.017 0.000 0.826 92 L CB 1.747 43.817 42.059 0.018 0.000 1.211 92 L HN 0.892 nan 8.230 nan 0.000 0.422 93 G N 0.674 109.487 108.800 0.023 0.000 4.385 93 G HA2 0.079 4.039 3.960 0.001 0.000 0.283 93 G HA3 0.079 4.039 3.960 0.001 0.000 0.283 93 G C 0.301 175.218 174.900 0.029 0.000 1.020 93 G CA 0.042 45.158 45.100 0.028 0.000 0.790 93 G HN 0.507 nan 8.290 nan 0.000 0.420 94 T N -2.586 111.984 114.554 0.026 0.000 2.899 94 T HA 0.370 4.720 4.350 0.001 0.000 0.284 94 T C 1.575 176.292 174.700 0.029 0.000 1.004 94 T CA 0.438 62.554 62.100 0.026 0.000 1.043 94 T CB 1.595 70.477 68.868 0.023 0.000 1.013 94 T HN -0.144 nan 8.240 nan 0.000 0.518 95 T N 1.504 116.076 114.554 0.030 0.000 2.737 95 T HA -0.164 4.186 4.350 0.001 0.000 0.269 95 T C 2.029 176.747 174.700 0.030 0.000 1.040 95 T CA 1.803 63.923 62.100 0.033 0.000 1.142 95 T CB -0.378 68.510 68.868 0.035 0.000 0.861 95 T HN 0.649 nan 8.240 nan 0.000 0.456 96 Q N 0.414 120.230 119.800 0.026 0.000 2.124 96 Q HA -0.004 4.336 4.340 0.001 0.000 0.202 96 Q C 2.516 178.530 176.000 0.023 0.000 0.977 96 Q CA 0.896 56.713 55.803 0.024 0.000 0.850 96 Q CB -0.709 28.042 28.738 0.021 0.000 0.901 96 Q HN 0.360 nan 8.270 nan 0.000 0.429 97 V N 0.494 120.422 119.914 0.023 0.000 2.307 97 V HA -0.223 3.897 4.120 0.001 0.000 0.245 97 V C 1.983 178.092 176.094 0.025 0.000 1.045 97 V CA 1.275 63.588 62.300 0.023 0.000 1.024 97 V CB -0.535 31.301 31.823 0.022 0.000 0.651 97 V HN 0.341 nan 8.190 nan 0.000 0.449 98 I N 0.773 121.360 120.570 0.028 0.000 2.163 98 I HA -0.266 3.905 4.170 0.001 0.000 0.243 98 I C 2.425 178.560 176.117 0.029 0.000 1.085 98 I CA 1.823 63.141 61.300 0.031 0.000 1.347 98 I CB -1.720 36.300 38.000 0.034 0.000 1.044 98 I HN 0.491 nan 8.210 nan 0.000 0.408 99 N N 0.501 119.219 118.700 0.030 0.000 2.166 99 N HA -0.198 4.542 4.740 0.001 0.000 0.186 99 N C 2.047 177.572 175.510 0.026 0.000 1.019 99 N CA 1.764 54.832 53.050 0.030 0.000 0.856 99 N CB 0.190 38.696 38.487 0.031 0.000 0.993 99 N HN 0.266 nan 8.380 nan 0.000 0.426 100 S N -0.069 115.645 115.700 0.023 0.000 2.387 100 S HA 0.028 4.498 4.470 0.001 0.000 0.226 100 S C 1.530 176.142 174.600 0.018 0.000 1.026 100 S CA 0.840 59.052 58.200 0.020 0.000 0.972 100 S CB 0.088 63.299 63.200 0.018 0.000 0.814 100 S HN 0.253 nan 8.310 nan 0.000 0.477 101 K N 0.745 121.157 120.400 0.020 0.000 2.380 101 K HA 0.192 4.513 4.320 0.001 0.000 0.198 101 K C 0.680 177.291 176.600 0.018 0.000 1.070 101 K CA 0.066 56.363 56.287 0.018 0.000 1.040 101 K CB -0.204 32.307 32.500 0.018 0.000 0.903 101 K HN 0.322 nan 8.250 nan 0.000 0.549 102 T N 3.763 118.330 114.554 0.021 0.000 2.928 102 T HA 0.064 4.415 4.350 0.001 0.000 0.305 102 T C -1.588 173.121 174.700 0.015 0.000 1.035 102 T CA -1.004 61.108 62.100 0.020 0.000 1.145 102 T CB 0.817 69.699 68.868 0.023 0.000 0.963 102 T HN 0.010 nan 8.240 nan 0.000 0.545 103 P HA 0.193 nan 4.420 nan 0.000 0.255 103 P C -0.008 177.297 177.300 0.009 0.000 1.248 103 P CA 0.141 63.244 63.100 0.006 0.000 0.807 103 P CB 0.189 31.888 31.700 -0.002 0.000 1.150 104 L N 0.784 122.015 121.223 0.013 0.000 2.305 104 L HA 0.287 4.628 4.340 0.001 0.000 0.281 104 L C 0.991 177.885 176.870 0.040 0.000 1.085 104 L CA -0.799 54.056 54.840 0.024 0.000 0.813 104 L CB 0.791 42.863 42.059 0.021 0.000 1.157 104 L HN -0.117 nan 8.230 nan 0.000 0.436 105 K N 2.216 122.641 120.400 0.043 0.000 2.489 105 K HA 0.003 4.323 4.320 0.001 0.000 0.278 105 K C 0.315 176.956 176.600 0.069 0.000 1.000 105 K CA -0.104 56.208 56.287 0.042 0.000 1.012 105 K CB 0.728 33.244 32.500 0.027 0.000 0.903 105 K HN 0.579 nan 8.250 nan 0.000 0.485 106 S N 3.324 119.060 115.700 0.060 0.000 2.593 106 S HA -0.134 4.337 4.470 0.001 0.000 0.300 106 S C -0.685 173.979 174.600 0.107 0.000 1.267 106 S CA -0.170 58.081 58.200 0.085 0.000 1.065 106 S CB -0.034 63.200 63.200 0.058 0.000 0.807 106 S HN 0.447 nan 8.310 nan 0.000 0.499 107 Y N 7.158 127.477 120.300 0.032 0.000 2.319 107 Y HA 0.378 4.928 4.550 0.001 0.000 0.328 107 Y C -1.723 174.195 175.900 0.030 0.000 1.133 107 Y CA -1.942 56.180 58.100 0.037 0.000 1.265 107 Y CB 0.614 39.108 38.460 0.057 0.000 1.218 107 Y HN 0.529 nan 8.280 nan 0.000 0.508 108 P HA 0.041 nan 4.420 nan 0.000 0.271 108 P C -0.060 177.217 177.300 -0.039 0.000 1.216 108 P CA 0.273 63.250 63.100 -0.205 0.000 0.771 108 P CB 1.085 32.587 31.700 -0.330 0.000 0.864 109 L N 1.709 122.945 121.223 0.022 0.000 2.567 109 L HA 0.047 4.388 4.340 0.001 0.000 0.225 109 L C 1.004 177.880 176.870 0.010 0.000 1.119 109 L CA 0.576 55.464 54.840 0.079 0.000 0.871 109 L CB -0.340 41.773 42.059 0.090 0.000 1.036 109 L HN 0.376 nan 8.230 nan 0.000 0.459 110 D N 0.217 120.582 120.400 -0.059 0.000 2.479 110 D HA 0.116 4.757 4.640 0.001 0.000 0.218 110 D C 0.463 176.664 176.300 -0.166 0.000 1.177 110 D CA -0.242 53.716 54.000 -0.069 0.000 0.830 110 D CB -0.173 40.620 40.800 -0.012 0.000 1.014 110 D HN 0.327 nan 8.370 nan 0.000 0.503 111 I N -2.903 117.490 120.570 -0.295 0.000 2.577 111 I HA 0.573 4.744 4.170 0.001 0.000 0.305 111 I C 0.025 175.859 176.117 -0.472 0.000 0.986 111 I CA -0.786 60.307 61.300 -0.345 0.000 1.189 111 I CB 1.629 39.363 38.000 -0.442 0.000 1.355 111 I HN -0.271 nan 8.210 nan 0.000 0.476 112 H N 1.287 120.391 119.070 0.057 0.000 2.998 112 H HA 0.276 4.833 4.556 0.001 0.000 0.223 112 H C -0.051 175.429 175.328 0.254 0.000 0.906 112 H CA -0.364 55.823 56.048 0.232 0.000 1.014 112 H CB 0.298 30.138 29.762 0.129 0.000 1.389 112 H HN 0.609 nan 8.280 nan 0.000 0.467 113 N N 1.407 120.244 118.700 0.228 0.000 2.412 113 N HA -0.048 4.692 4.740 0.001 0.000 0.254 113 N C 0.930 176.585 175.510 0.243 0.000 1.232 113 N CA -0.137 53.023 53.050 0.183 0.000 0.880 113 N CB 1.842 40.386 38.487 0.095 0.000 1.076 113 N HN -0.035 nan 8.380 nan 0.000 0.458 114 V N 2.013 122.059 119.914 0.220 0.000 2.317 114 V HA -0.305 3.815 4.120 0.001 0.000 0.251 114 V C 2.233 178.421 176.094 0.158 0.000 1.065 114 V CA 1.670 64.093 62.300 0.205 0.000 1.049 114 V CB -0.416 31.494 31.823 0.146 0.000 0.651 114 V HN 0.714 nan 8.190 nan 0.000 0.450 115 Q N -0.627 119.235 119.800 0.103 0.000 2.119 115 Q HA -0.186 4.155 4.340 0.001 0.000 0.201 115 Q C 2.057 178.091 176.000 0.057 0.000 0.972 115 Q CA 1.534 57.378 55.803 0.068 0.000 0.847 115 Q CB -0.517 28.247 28.738 0.044 0.000 0.903 115 Q HN 0.667 nan 8.270 nan 0.000 0.433 116 D N -0.195 120.227 120.400 0.037 0.000 2.097 116 D HA -0.127 4.513 4.640 0.001 0.000 0.195 116 D C 1.877 178.151 176.300 -0.043 0.000 0.989 116 D CA 1.113 55.089 54.000 -0.039 0.000 0.827 116 D CB -0.342 40.391 40.800 -0.111 0.000 0.966 116 D HN 0.433 nan 8.370 nan 0.000 0.456 117 H N 0.197 119.309 119.070 0.071 0.000 2.353 117 H HA 0.004 4.560 4.556 0.001 0.000 0.300 117 H C 2.274 177.678 175.328 0.126 0.000 1.090 117 H CA 0.795 56.927 56.048 0.141 0.000 1.327 117 H CB -0.111 29.749 29.762 0.163 0.000 1.383 117 H HN 0.040 nan 8.280 nan 0.000 0.508 118 L N 0.388 121.727 121.223 0.194 0.000 2.042 118 L HA -0.221 4.119 4.340 0.001 0.000 0.210 118 L C 2.210 179.138 176.870 0.096 0.000 1.076 118 L CA 1.465 56.373 54.840 0.114 0.000 0.749 118 L CB -0.275 41.823 42.059 0.066 0.000 0.893 118 L HN 0.264 nan 8.230 nan 0.000 0.432 119 K N -0.516 119.928 120.400 0.073 0.000 2.057 119 K HA -0.142 4.178 4.320 0.001 0.000 0.206 119 K C 2.089 178.728 176.600 0.065 0.000 1.050 119 K CA 1.015 57.333 56.287 0.052 0.000 0.935 119 K CB -0.046 32.466 32.500 0.021 0.000 0.715 119 K HN 0.232 nan 8.250 nan 0.000 0.439 120 E N 1.047 121.284 120.200 0.063 0.000 2.072 120 E HA -0.142 4.208 4.350 0.001 0.000 0.191 120 E C 2.159 178.911 176.600 0.253 0.000 0.985 120 E CA 0.936 57.379 56.400 0.072 0.000 0.801 120 E CB -0.176 29.442 29.700 -0.137 0.000 0.750 120 E HN 0.294 nan 8.360 nan 0.000 0.452 121 L N 0.650 122.063 121.223 0.318 0.000 2.046 121 L HA -0.162 4.179 4.340 0.001 0.000 0.208 121 L C 2.602 179.623 176.870 0.251 0.000 1.077 121 L CA 1.179 56.210 54.840 0.318 0.000 0.747 121 L CB -0.567 41.606 42.059 0.190 0.000 0.896 121 L HN 0.061 nan 8.230 nan 0.000 0.432 122 A N -0.028 122.878 122.820 0.143 0.000 1.908 122 A HA -0.256 4.064 4.320 0.001 0.000 0.218 122 A C 1.930 179.601 177.584 0.144 0.000 1.181 122 A CA 2.119 54.227 52.037 0.120 0.000 0.627 122 A CB -0.591 18.457 19.000 0.082 0.000 0.818 122 A HN 0.374 nan 8.150 nan 0.000 0.445 123 D N -0.541 119.933 120.400 0.124 0.000 2.104 123 D HA -0.140 4.501 4.640 0.001 0.000 0.194 123 D C 2.213 178.578 176.300 0.110 0.000 0.994 123 D CA 1.430 55.488 54.000 0.097 0.000 0.830 123 D CB -0.312 40.529 40.800 0.068 0.000 0.959 123 D HN 0.486 nan 8.370 nan 0.000 0.452 124 R N -0.826 119.769 120.500 0.160 0.000 2.093 124 R HA -0.043 4.297 4.340 0.001 0.000 0.224 124 R C 2.357 178.697 176.300 0.067 0.000 1.101 124 R CA 0.512 56.681 56.100 0.116 0.000 0.979 124 R CB -0.300 30.092 30.300 0.153 0.000 0.877 124 R HN 0.222 nan 8.270 nan 0.000 0.441 125 Y N 0.769 121.067 120.300 -0.003 0.000 2.207 125 Y HA -0.203 4.348 4.550 0.000 0.000 0.287 125 Y C 2.458 178.326 175.900 -0.054 0.000 1.156 125 Y CA 1.387 59.459 58.100 -0.048 0.000 1.182 125 Y CB -0.426 38.020 38.460 -0.023 0.000 0.979 125 Y HN 0.123 nan 8.280 nan 0.000 0.521 126 A N -0.745 122.151 122.820 0.126 0.000 1.930 126 A HA -0.132 4.189 4.320 0.001 0.000 0.217 126 A C 2.416 180.002 177.584 0.004 0.000 1.175 126 A CA 1.743 53.814 52.037 0.056 0.000 0.627 126 A CB -1.168 17.868 19.000 0.060 0.000 0.815 126 A HN 0.234 nan 8.150 nan 0.000 0.443 127 V N -0.289 119.623 119.914 -0.002 0.000 2.255 127 V HA -0.261 3.859 4.120 0.001 0.000 0.247 127 V C 2.582 178.638 176.094 -0.064 0.000 1.051 127 V CA 2.182 64.466 62.300 -0.027 0.000 1.018 127 V CB -0.874 30.937 31.823 -0.019 0.000 0.641 127 V HN 0.381 nan 8.190 nan 0.000 0.445 128 V N 0.154 119.997 119.914 -0.118 0.000 2.307 128 V HA -0.228 3.892 4.120 0.001 0.000 0.245 128 V C 2.704 178.709 176.094 -0.148 0.000 1.045 128 V CA 1.947 64.138 62.300 -0.181 0.000 1.024 128 V CB -1.198 30.389 31.823 -0.395 0.000 0.651 128 V HN 0.554 nan 8.190 nan 0.000 0.449 129 A N 0.610 123.348 122.820 -0.136 0.000 1.883 129 A HA -0.251 4.069 4.320 0.001 0.000 0.217 129 A C 2.062 179.604 177.584 -0.071 0.000 1.186 129 A CA 2.235 54.214 52.037 -0.098 0.000 0.624 129 A CB -0.723 18.243 19.000 -0.057 0.000 0.822 129 A HN 0.588 nan 8.150 nan 0.000 0.444 130 N N 0.359 119.027 118.700 -0.054 0.000 2.188 130 N HA -0.106 4.634 4.740 0.001 0.000 0.184 130 N C 1.147 176.620 175.510 -0.061 0.000 1.018 130 N CA 1.436 54.458 53.050 -0.048 0.000 0.858 130 N CB -0.450 38.018 38.487 -0.031 0.000 0.989 130 N HN 0.450 nan 8.380 nan 0.000 0.426 131 D N 0.347 120.706 120.400 -0.068 0.000 2.084 131 D HA -0.091 4.550 4.640 0.001 0.000 0.194 131 D C 1.964 178.186 176.300 -0.131 0.000 0.990 131 D CA 0.576 54.525 54.000 -0.084 0.000 0.826 131 D CB -0.512 40.246 40.800 -0.070 0.000 0.971 131 D HN -0.030 nan 8.370 nan 0.000 0.453 132 V N 0.655 120.499 119.914 -0.117 0.000 2.626 132 V HA -0.163 3.957 4.120 0.001 0.000 0.252 132 V C 2.373 178.358 176.094 -0.182 0.000 1.067 132 V CA 1.472 63.654 62.300 -0.196 0.000 1.081 132 V CB -0.201 31.613 31.823 -0.016 0.000 0.686 132 V HN 0.085 nan 8.190 nan 0.000 0.468 133 R N -0.242 120.193 120.500 -0.107 0.000 2.081 133 R HA -0.159 4.181 4.340 0.001 0.000 0.235 133 R C 2.372 178.624 176.300 -0.080 0.000 1.131 133 R CA 1.835 57.888 56.100 -0.079 0.000 0.960 133 R CB -0.144 30.118 30.300 -0.063 0.000 0.856 133 R HN 0.482 nan 8.270 nan 0.000 0.436 134 K N -0.446 119.898 120.400 -0.093 0.000 2.155 134 K HA -0.028 4.292 4.320 0.001 0.000 0.203 134 K C 1.959 178.498 176.600 -0.102 0.000 1.052 134 K CA 1.042 57.281 56.287 -0.080 0.000 0.948 134 K CB -0.002 32.456 32.500 -0.071 0.000 0.728 134 K HN 0.166 nan 8.250 nan 0.000 0.448 135 A N 1.518 124.216 122.820 -0.203 0.000 1.972 135 A HA -0.147 4.173 4.320 0.001 0.000 0.219 135 A C 2.032 179.574 177.584 -0.070 0.000 1.169 135 A CA 1.147 53.001 52.037 -0.306 0.000 0.635 135 A CB -0.607 17.869 19.000 -0.872 0.000 0.810 135 A HN 0.174 nan 8.150 nan 0.000 0.446 136 I N -0.214 120.355 120.570 -0.001 0.000 2.118 136 I HA -0.286 3.884 4.170 0.001 0.000 0.241 136 I C 2.635 178.814 176.117 0.104 0.000 1.070 136 I CA 1.523 62.913 61.300 0.151 0.000 1.327 136 I CB -0.638 37.407 38.000 0.075 0.000 1.034 136 I HN 0.391 nan 8.210 nan 0.000 0.405 137 G N -0.264 108.560 108.800 0.040 0.000 2.484 137 G HA2 -0.142 3.818 3.960 0.001 0.000 0.218 137 G HA3 -0.142 3.818 3.960 0.001 0.000 0.218 137 G C 1.475 176.393 174.900 0.030 0.000 1.130 137 G CA 0.270 45.386 45.100 0.026 0.000 0.784 137 G HN 0.437 nan 8.290 nan 0.000 0.543 138 E N 0.227 120.449 120.200 0.036 0.000 2.299 138 E HA 0.202 4.553 4.350 0.001 0.000 0.193 138 E C 1.372 178.015 176.600 0.071 0.000 0.998 138 E CA 0.078 56.500 56.400 0.037 0.000 0.851 138 E CB 0.177 29.887 29.700 0.016 0.000 0.795 138 E HN 0.327 nan 8.360 nan 0.000 0.492 139 A N 1.752 124.646 122.820 0.124 0.000 2.376 139 A HA 0.072 4.393 4.320 0.001 0.000 0.298 139 A C 0.876 178.488 177.584 0.047 0.000 1.271 139 A CA -0.237 51.872 52.037 0.120 0.000 0.926 139 A CB 0.268 19.378 19.000 0.185 0.000 1.141 139 A HN -0.081 nan 8.150 nan 0.000 0.539 140 K N 1.441 121.856 120.400 0.025 0.000 2.288 140 K HA -0.073 4.248 4.320 0.001 0.000 0.201 140 K C 0.120 176.712 176.600 -0.012 0.000 1.048 140 K CA 0.647 56.938 56.287 0.005 0.000 0.956 140 K CB -0.181 32.321 32.500 0.002 0.000 0.746 140 K HN 0.865 nan 8.250 nan 0.000 0.461 141 D N 1.121 121.506 120.400 -0.025 0.000 2.358 141 D HA 0.001 4.641 4.640 0.001 0.000 0.258 141 D C 0.552 176.814 176.300 -0.064 0.000 1.223 141 D CA 0.151 54.121 54.000 -0.050 0.000 0.886 141 D CB 0.890 41.648 40.800 -0.070 0.000 1.120 141 D HN -0.048 nan 8.370 nan 0.000 0.482 142 E N 2.079 122.247 120.200 -0.054 0.000 2.110 142 E HA -0.157 4.193 4.350 0.001 0.000 0.193 142 E C 1.136 177.689 176.600 -0.078 0.000 0.988 142 E CA 1.113 57.481 56.400 -0.053 0.000 0.804 142 E CB 0.112 29.788 29.700 -0.039 0.000 0.745 142 E HN 0.538 nan 8.360 nan 0.000 0.458 143 D N -0.249 120.097 120.400 -0.091 0.000 2.117 143 D HA -0.117 4.523 4.640 0.001 0.000 0.197 143 D C 1.881 178.074 176.300 -0.178 0.000 0.987 143 D CA 1.495 55.428 54.000 -0.111 0.000 0.829 143 D CB -0.480 40.259 40.800 -0.103 0.000 0.961 143 D HN 0.147 nan 8.370 nan 0.000 0.460 144 T N 0.600 115.015 114.554 -0.232 0.000 2.777 144 T HA -0.081 4.270 4.350 0.001 0.000 0.266 144 T C 2.023 176.422 174.700 -0.503 0.000 1.040 144 T CA 1.392 63.227 62.100 -0.442 0.000 1.141 144 T CB -0.295 68.321 68.868 -0.421 0.000 0.868 144 T HN 0.188 nan 8.240 nan 0.000 0.444 145 A N 1.578 124.270 122.820 -0.213 0.000 1.940 145 A HA -0.187 4.134 4.320 0.001 0.000 0.219 145 A C 2.076 179.634 177.584 -0.044 0.000 1.176 145 A CA 2.184 54.194 52.037 -0.046 0.000 0.631 145 A CB -0.848 18.156 19.000 0.006 0.000 0.814 145 A HN 0.543 nan 8.150 nan 0.000 0.446 146 D N -0.364 119.984 120.400 -0.086 0.000 2.117 146 D HA -0.107 4.533 4.640 0.001 0.000 0.198 146 D C 1.728 177.989 176.300 -0.065 0.000 0.982 146 D CA 1.333 55.298 54.000 -0.058 0.000 0.828 146 D CB -0.210 40.555 40.800 -0.058 0.000 0.967 146 D HN 0.482 nan 8.370 nan 0.000 0.464 147 I N -0.238 120.244 120.570 -0.146 0.000 2.163 147 I HA -0.271 3.899 4.170 0.001 0.000 0.243 147 I C 1.764 177.853 176.117 -0.046 0.000 1.085 147 I CA 0.727 61.943 61.300 -0.140 0.000 1.347 147 I CB -0.314 37.522 38.000 -0.273 0.000 1.044 147 I HN 0.059 nan 8.210 nan 0.000 0.408 148 F N 0.857 120.754 119.950 -0.087 0.000 2.216 148 F HA -0.169 4.359 4.527 0.001 0.000 0.300 148 F C 2.731 178.470 175.800 -0.101 0.000 1.085 148 F CA 1.290 59.227 58.000 -0.106 0.000 1.326 148 F CB -1.704 37.247 39.000 -0.082 0.000 1.027 148 F HN 0.036 nan 8.300 nan 0.000 0.497 149 T N -0.098 114.518 114.554 0.102 0.000 2.777 149 T HA -0.114 4.236 4.350 0.001 0.000 0.266 149 T C 2.341 177.026 174.700 -0.025 0.000 1.040 149 T CA 1.324 63.439 62.100 0.025 0.000 1.141 149 T CB -0.620 68.255 68.868 0.011 0.000 0.868 149 T HN 0.252 nan 8.240 nan 0.000 0.444 150 A N 1.437 124.247 122.820 -0.016 0.000 1.902 150 A HA 0.165 4.486 4.320 0.001 0.000 0.217 150 A C 2.618 180.084 177.584 -0.196 0.000 1.181 150 A CA 1.803 53.832 52.037 -0.013 0.000 0.623 150 A CB -1.042 18.016 19.000 0.097 0.000 0.818 150 A HN 0.501 nan 8.150 nan 0.000 0.443 151 A N -0.869 121.751 122.820 -0.334 0.000 1.898 151 A HA -0.076 4.245 4.320 0.001 0.000 0.216 151 A C 2.485 179.883 177.584 -0.310 0.000 1.181 151 A CA 2.092 53.725 52.037 -0.674 0.000 0.620 151 A CB -0.921 17.890 19.000 -0.315 0.000 0.819 151 A HN 0.582 nan 8.150 nan 0.000 0.442 152 S N -0.671 114.942 115.700 -0.145 0.000 2.382 152 S HA -0.174 4.297 4.470 0.001 0.000 0.228 152 S C 2.178 176.671 174.600 -0.179 0.000 1.027 152 S CA 1.373 59.501 58.200 -0.120 0.000 0.991 152 S CB -0.355 62.804 63.200 -0.068 0.000 0.823 152 S HN 0.596 nan 8.310 nan 0.000 0.469 153 R N 0.540 120.935 120.500 -0.176 0.000 2.091 153 R HA -0.076 4.265 4.340 0.001 0.000 0.238 153 R C 1.995 178.110 176.300 -0.309 0.000 1.136 153 R CA 1.754 57.743 56.100 -0.185 0.000 0.959 153 R CB -0.412 29.814 30.300 -0.124 0.000 0.856 153 R HN 0.424 nan 8.270 nan 0.000 0.437 154 D N 0.281 120.435 120.400 -0.410 0.000 2.097 154 D HA -0.114 4.527 4.640 0.001 0.000 0.197 154 D C 1.921 177.545 176.300 -1.127 0.000 0.984 154 D CA 0.777 54.290 54.000 -0.812 0.000 0.826 154 D CB -0.052 40.384 40.800 -0.608 0.000 0.973 154 D HN 0.036 nan 8.370 nan 0.000 0.460 155 L N 1.082 121.936 121.223 -0.614 0.000 2.042 155 L HA -0.178 4.163 4.340 0.001 0.000 0.210 155 L C 1.712 178.429 176.870 -0.254 0.000 1.076 155 L CA 1.639 56.250 54.840 -0.382 0.000 0.749 155 L CB -0.843 41.070 42.059 -0.243 0.000 0.893 155 L HN 0.015 nan 8.230 nan 0.000 0.432 156 D N -0.548 119.713 120.400 -0.231 0.000 2.144 156 D HA -0.175 4.465 4.640 0.001 0.000 0.200 156 D C 2.164 178.413 176.300 -0.086 0.000 0.978 156 D CA 0.857 54.785 54.000 -0.120 0.000 0.833 156 D CB 0.062 40.795 40.800 -0.112 0.000 0.961 156 D HN 0.230 nan 8.370 nan 0.000 0.470 157 K N -0.208 120.061 120.400 -0.219 0.000 2.057 157 K HA -0.134 4.186 4.320 0.001 0.000 0.207 157 K C 1.808 178.305 176.600 -0.171 0.000 1.049 157 K CA 0.940 57.138 56.287 -0.148 0.000 0.931 157 K CB -0.079 32.226 32.500 -0.326 0.000 0.714 157 K HN -0.015 nan 8.250 nan 0.000 0.440 158 F N 1.079 120.787 119.950 -0.404 0.000 2.186 158 F HA -0.110 4.417 4.527 0.000 0.000 0.299 158 F C 2.140 177.713 175.800 -0.378 0.000 1.090 158 F CA 0.385 57.949 58.000 -0.727 0.000 1.307 158 F CB -1.148 37.179 39.000 -1.121 0.000 1.019 158 F HN 0.066 nan 8.300 nan 0.000 0.489 159 L N -0.402 120.845 121.223 0.040 0.000 2.042 159 L HA -0.205 4.135 4.340 0.001 0.000 0.210 159 L C 2.288 179.258 176.870 0.168 0.000 1.076 159 L CA 1.755 56.648 54.840 0.087 0.000 0.749 159 L CB -1.150 40.978 42.059 0.116 0.000 0.893 159 L HN 0.310 nan 8.230 nan 0.000 0.432 160 W N -0.371 120.944 121.300 0.025 0.000 2.355 160 W HA -0.249 4.412 4.660 0.000 0.000 0.309 160 W C 2.154 178.827 176.519 0.257 0.000 1.206 160 W CA 1.501 58.904 57.345 0.097 0.000 1.284 160 W CB -0.704 28.788 29.460 0.053 0.000 1.145 160 W HN 0.161 nan 8.180 nan 0.000 0.502 161 F N 0.735 120.532 119.950 -0.255 0.000 2.134 161 F HA -0.182 4.346 4.527 0.000 0.000 0.299 161 F C 2.345 178.051 175.800 -0.157 0.000 1.097 161 F CA 1.358 59.143 58.000 -0.359 0.000 1.264 161 F CB -1.432 37.563 39.000 -0.009 0.000 1.001 161 F HN -0.089 nan 8.300 nan 0.000 0.479 162 I N -0.135 120.525 120.570 0.150 0.000 2.142 162 I HA -0.288 3.882 4.170 0.001 0.000 0.240 162 I C 2.271 178.404 176.117 0.027 0.000 1.078 162 I CA 1.481 62.813 61.300 0.054 0.000 1.343 162 I CB -0.531 37.454 38.000 -0.025 0.000 1.046 162 I HN 0.109 nan 8.210 nan 0.000 0.405 163 E N 0.338 120.571 120.200 0.056 0.000 2.153 163 E HA -0.170 4.180 4.350 0.001 0.000 0.194 163 E C 2.205 178.832 176.600 0.045 0.000 0.988 163 E CA 1.369 57.810 56.400 0.069 0.000 0.811 163 E CB -0.067 29.707 29.700 0.122 0.000 0.746 163 E HN 0.362 nan 8.360 nan 0.000 0.466 164 S N 0.780 116.476 115.700 -0.006 0.000 2.515 164 S HA 0.006 4.476 4.470 0.001 0.000 0.231 164 S C 1.308 175.866 174.600 -0.070 0.000 0.987 164 S CA 0.277 58.449 58.200 -0.047 0.000 0.936 164 S CB 0.016 63.092 63.200 -0.205 0.000 0.766 164 S HN 0.259 nan 8.310 nan 0.000 0.528 165 N N 0.898 119.555 118.700 -0.071 0.000 2.353 165 N HA 0.197 4.937 4.740 0.001 0.000 0.185 165 N C 0.012 175.508 175.510 -0.022 0.000 1.098 165 N CA 0.192 53.203 53.050 -0.066 0.000 0.872 165 N CB 0.317 38.752 38.487 -0.086 0.000 0.970 165 N HN 0.398 nan 8.380 nan 0.000 0.467 166 I N 1.900 122.469 120.570 -0.001 0.000 2.496 166 I HA 0.018 4.188 4.170 0.001 0.000 0.285 166 I C 0.887 177.013 176.117 0.015 0.000 1.080 166 I CA -0.060 61.249 61.300 0.015 0.000 1.404 166 I CB 0.764 38.781 38.000 0.028 0.000 1.403 166 I HN -0.092 nan 8.210 nan 0.000 0.539 167 E N 0.000 120.209 120.200 0.015 0.000 2.725 167 E HA 0.000 4.350 4.350 0.001 0.000 0.291 167 E CA 0.000 56.408 56.400 0.014 0.000 0.976 167 E CB 0.000 29.707 29.700 0.013 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440