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 1jts_1_K DATA FIRST_RESID 14 DATA SEQUENCE LLYTRNDVSD SEKKATVELL NRQVIQFIDL SLITKQAHWN MRGANFIAVH DATA SEQUENCE EMLDGFRTAL ICHLATMAER AVQLGGVALG TTQVINSKTP LKSYPLDIHN DATA SEQUENCE VQDHLKELAD RYAIVANDVR KAIGEAKDDD TADILTAASR DLDKFLWFIE DATA SEQUENCE SNIE 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.889 176.870 0.031 0.000 1.165 14 L CA 0.000 54.850 54.840 0.018 0.000 0.813 14 L CB 0.000 42.071 42.059 0.020 0.000 0.961 15 L N 2.562 123.801 121.223 0.026 0.000 2.334 15 L HA 0.413 4.753 4.340 -0.000 0.000 0.272 15 L C -0.317 176.589 176.870 0.060 0.000 1.020 15 L CA -0.524 54.343 54.840 0.045 0.000 0.812 15 L CB 1.440 43.511 42.059 0.020 0.000 1.264 15 L HN 0.691 nan 8.230 nan 0.000 0.439 16 Y N 1.298 121.596 120.300 -0.004 0.000 2.425 16 Y HA 0.318 4.868 4.550 -0.000 0.000 0.331 16 Y C 0.211 176.108 175.900 -0.005 0.000 1.157 16 Y CA 0.648 58.745 58.100 -0.004 0.000 1.372 16 Y CB 0.934 39.391 38.460 -0.004 0.000 1.253 16 Y HN 0.644 nan 8.280 nan 0.000 0.536 17 T N 6.000 119.904 114.554 -1.084 0.000 3.159 17 T HA 0.264 4.614 4.350 -0.000 0.000 0.343 17 T C 0.115 174.333 174.700 -0.802 0.000 1.364 17 T CA -0.823 60.781 62.100 -0.828 0.000 1.102 17 T CB 1.036 69.700 68.868 -0.339 0.000 1.263 17 T HN 0.847 nan 8.240 nan 0.000 0.477 18 R N 2.045 122.218 120.500 -0.544 0.000 2.357 18 R HA 0.039 4.379 4.340 -0.000 0.000 0.202 18 R C 0.894 177.107 176.300 -0.145 0.000 1.047 18 R CA 0.047 56.005 56.100 -0.238 0.000 1.034 18 R CB -0.110 30.131 30.300 -0.098 0.000 0.875 18 R HN 0.410 nan 8.270 nan 0.000 0.473 19 N N 2.919 121.518 118.700 -0.170 0.000 2.423 19 N HA -0.094 4.646 4.740 -0.000 0.000 0.275 19 N C -0.192 175.273 175.510 -0.075 0.000 1.283 19 N CA 0.307 53.296 53.050 -0.102 0.000 0.932 19 N CB 0.571 38.998 38.487 -0.101 0.000 1.185 19 N HN 0.180 nan 8.380 nan 0.000 0.483 20 D N 3.244 123.617 120.400 -0.045 0.000 2.652 20 D HA -0.028 4.612 4.640 -0.000 0.000 0.247 20 D C -0.167 176.121 176.300 -0.019 0.000 1.232 20 D CA -0.169 53.817 54.000 -0.022 0.000 0.863 20 D CB -0.297 40.497 40.800 -0.010 0.000 1.023 20 D HN 0.017 nan 8.370 nan 0.000 0.474 21 V N 1.447 121.345 119.914 -0.027 0.000 2.546 21 V HA 0.123 4.243 4.120 -0.000 0.000 0.284 21 V C 0.899 176.985 176.094 -0.014 0.000 1.050 21 V CA -0.865 61.423 62.300 -0.021 0.000 0.981 21 V CB 1.336 33.143 31.823 -0.027 0.000 0.990 21 V HN 0.457 nan 8.190 nan 0.000 0.474 22 S N 2.290 117.985 115.700 -0.008 0.000 2.558 22 S HA -0.036 4.434 4.470 -0.000 0.000 0.293 22 S C 0.617 175.215 174.600 -0.003 0.000 1.292 22 S CA -0.219 57.980 58.200 -0.003 0.000 1.063 22 S CB 0.218 63.416 63.200 -0.003 0.000 0.831 22 S HN 0.756 nan 8.310 nan 0.000 0.499 23 D N 2.034 122.436 120.400 0.004 0.000 2.309 23 D HA -0.062 4.578 4.640 -0.000 0.000 0.212 23 D C 1.892 178.192 176.300 0.001 0.000 0.968 23 D CA 1.330 55.333 54.000 0.005 0.000 0.882 23 D CB -0.155 40.653 40.800 0.013 0.000 0.918 23 D HN 0.586 nan 8.370 nan 0.000 0.503 24 S N 0.187 115.887 115.700 -0.000 0.000 2.336 24 S HA -0.206 4.264 4.470 -0.000 0.000 0.214 24 S C 1.936 176.532 174.600 -0.006 0.000 1.032 24 S CA 1.149 59.347 58.200 -0.002 0.000 1.001 24 S CB -0.194 63.005 63.200 -0.002 0.000 0.953 24 S HN 0.028 nan 8.310 nan 0.000 0.430 25 E N 1.045 121.240 120.200 -0.008 0.000 2.085 25 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 25 E C 2.100 178.691 176.600 -0.015 0.000 0.994 25 E CA 1.410 57.803 56.400 -0.012 0.000 0.801 25 E CB -0.158 29.534 29.700 -0.013 0.000 0.743 25 E HN 0.527 nan 8.360 nan 0.000 0.453 26 K N 0.190 120.581 120.400 -0.014 0.000 1.987 26 K HA -0.206 4.114 4.320 -0.000 0.000 0.216 26 K C 2.202 178.793 176.600 -0.016 0.000 1.051 26 K CA 1.905 58.181 56.287 -0.018 0.000 0.942 26 K CB -0.224 32.266 32.500 -0.017 0.000 0.722 26 K HN 0.029 nan 8.250 nan 0.000 0.444 27 K N 0.364 120.758 120.400 -0.010 0.000 2.063 27 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 27 K C 2.259 178.853 176.600 -0.010 0.000 1.048 27 K CA 1.322 57.604 56.287 -0.008 0.000 0.928 27 K CB -0.228 32.270 32.500 -0.004 0.000 0.713 27 K HN 0.201 nan 8.250 nan 0.000 0.442 28 A N 1.071 123.885 122.820 -0.011 0.000 1.865 28 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 28 A C 2.309 179.883 177.584 -0.016 0.000 1.191 28 A CA 2.287 54.316 52.037 -0.012 0.000 0.623 28 A CB -1.132 17.861 19.000 -0.012 0.000 0.826 28 A HN 0.277 nan 8.150 nan 0.000 0.444 29 T N -0.178 114.365 114.554 -0.020 0.000 2.674 29 T HA -0.139 4.211 4.350 -0.000 0.000 0.265 29 T C 1.877 176.561 174.700 -0.028 0.000 1.039 29 T CA 1.671 63.755 62.100 -0.026 0.000 1.150 29 T CB -0.622 68.229 68.868 -0.029 0.000 0.864 29 T HN 0.145 nan 8.240 nan 0.000 0.427 30 V N 2.045 121.944 119.914 -0.025 0.000 2.439 30 V HA -0.199 3.921 4.120 -0.000 0.000 0.253 30 V C 2.615 178.696 176.094 -0.022 0.000 1.074 30 V CA 1.702 63.987 62.300 -0.025 0.000 1.076 30 V CB -0.613 31.198 31.823 -0.020 0.000 0.664 30 V HN 0.474 nan 8.190 nan 0.000 0.461 31 E N -0.352 119.838 120.200 -0.018 0.000 2.072 31 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 31 E C 2.089 178.679 176.600 -0.017 0.000 0.982 31 E CA 0.776 57.168 56.400 -0.014 0.000 0.803 31 E CB -0.579 29.116 29.700 -0.009 0.000 0.755 31 E HN 0.492 nan 8.360 nan 0.000 0.453 32 L N 1.030 122.240 121.223 -0.021 0.000 2.046 32 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 32 L C 2.159 179.006 176.870 -0.038 0.000 1.077 32 L CA 1.467 56.292 54.840 -0.025 0.000 0.747 32 L CB -0.699 41.343 42.059 -0.028 0.000 0.896 32 L HN 0.048 nan 8.230 nan 0.000 0.432 33 L N -0.598 120.596 121.223 -0.048 0.000 1.988 33 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 33 L C 2.379 179.211 176.870 -0.063 0.000 1.071 33 L CA 1.415 56.212 54.840 -0.072 0.000 0.744 33 L CB -0.925 41.092 42.059 -0.071 0.000 0.893 33 L HN 0.334 nan 8.230 nan 0.000 0.433 34 N N 0.060 118.736 118.700 -0.040 0.000 2.258 34 N HA -0.211 4.529 4.740 -0.000 0.000 0.187 34 N C 1.918 177.421 175.510 -0.012 0.000 1.012 34 N CA 1.176 54.211 53.050 -0.025 0.000 0.870 34 N CB -0.157 38.322 38.487 -0.015 0.000 0.977 34 N HN 0.305 nan 8.380 nan 0.000 0.434 35 R N 0.654 121.147 120.500 -0.011 0.000 2.061 35 R HA -0.061 4.279 4.340 -0.000 0.000 0.230 35 R C 2.082 178.397 176.300 0.026 0.000 1.140 35 R CA 1.148 57.253 56.100 0.008 0.000 0.940 35 R CB 0.014 30.317 30.300 0.006 0.000 0.839 35 R HN 0.232 nan 8.270 nan 0.000 0.429 36 Q N 0.092 119.893 119.800 0.002 0.000 2.061 36 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 36 Q C 2.283 178.301 176.000 0.030 0.000 0.984 36 Q CA 1.356 57.172 55.803 0.023 0.000 0.846 36 Q CB -0.579 28.066 28.738 -0.155 0.000 0.902 36 Q HN 0.212 nan 8.270 nan 0.000 0.421 37 V N 1.669 121.544 119.914 -0.064 0.000 2.252 37 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 37 V C 2.423 178.558 176.094 0.068 0.000 1.056 37 V CA 1.882 64.163 62.300 -0.031 0.000 1.022 37 V CB -0.674 31.125 31.823 -0.040 0.000 0.641 37 V HN 0.286 nan 8.190 nan 0.000 0.445 38 I N -0.575 120.027 120.570 0.054 0.000 2.151 38 I HA -0.364 3.805 4.170 -0.000 0.000 0.243 38 I C 2.662 178.832 176.117 0.087 0.000 1.080 38 I CA 2.189 63.525 61.300 0.060 0.000 1.339 38 I CB -0.462 37.563 38.000 0.041 0.000 1.039 38 I HN 0.413 nan 8.210 nan 0.000 0.409 39 Q N 0.426 120.299 119.800 0.121 0.000 2.084 39 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 39 Q C 2.240 178.305 176.000 0.109 0.000 0.978 39 Q CA 1.829 57.700 55.803 0.113 0.000 0.844 39 Q CB -0.011 28.812 28.738 0.141 0.000 0.898 39 Q HN 0.337 nan 8.270 nan 0.000 0.426 40 F N 0.479 120.395 119.950 -0.055 0.000 2.098 40 F HA -0.127 4.400 4.527 -0.000 0.000 0.294 40 F C 2.120 177.891 175.800 -0.049 0.000 1.107 40 F CA 0.879 58.842 58.000 -0.063 0.000 1.234 40 F CB -0.446 38.533 39.000 -0.034 0.000 1.002 40 F HN 0.068 nan 8.300 nan 0.000 0.472 41 I N 0.040 120.714 120.570 0.173 0.000 2.145 41 I HA -0.367 3.803 4.170 -0.000 0.000 0.244 41 I C 2.200 178.338 176.117 0.035 0.000 1.075 41 I CA 2.052 63.403 61.300 0.085 0.000 1.332 41 I CB -0.480 37.560 38.000 0.066 0.000 1.033 41 I HN 0.134 nan 8.210 nan 0.000 0.410 42 D N 0.686 121.101 120.400 0.026 0.000 2.117 42 D HA -0.177 4.463 4.640 -0.000 0.000 0.198 42 D C 1.989 178.260 176.300 -0.048 0.000 0.982 42 D CA 0.855 54.856 54.000 0.002 0.000 0.828 42 D CB 0.004 40.812 40.800 0.014 0.000 0.967 42 D HN 0.130 nan 8.370 nan 0.000 0.464 43 L N 0.387 121.543 121.223 -0.112 0.000 2.083 43 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 43 L C 2.290 179.055 176.870 -0.175 0.000 1.083 43 L CA 2.130 56.836 54.840 -0.223 0.000 0.752 43 L CB -0.967 40.807 42.059 -0.475 0.000 0.899 43 L HN 0.179 nan 8.230 nan 0.000 0.433 44 S N -1.034 114.599 115.700 -0.112 0.000 2.355 44 S HA -0.198 4.272 4.470 -0.000 0.000 0.222 44 S C 2.097 176.631 174.600 -0.110 0.000 1.031 44 S CA 1.402 59.556 58.200 -0.077 0.000 0.993 44 S CB -1.070 62.118 63.200 -0.021 0.000 0.859 44 S HN 0.465 nan 8.310 nan 0.000 0.453 45 L N 0.879 122.055 121.223 -0.078 0.000 2.043 45 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 45 L C 2.685 179.478 176.870 -0.129 0.000 1.075 45 L CA 1.588 56.382 54.840 -0.076 0.000 0.752 45 L CB -0.617 41.438 42.059 -0.007 0.000 0.891 45 L HN 0.355 nan 8.230 nan 0.000 0.432 46 I N -0.813 119.678 120.570 -0.132 0.000 2.226 46 I HA -0.278 3.891 4.170 -0.000 0.000 0.245 46 I C 2.468 178.385 176.117 -0.332 0.000 1.100 46 I CA 1.544 62.703 61.300 -0.236 0.000 1.374 46 I CB -0.530 37.368 38.000 -0.170 0.000 1.057 46 I HN 0.285 nan 8.210 nan 0.000 0.413 47 T N 0.504 114.939 114.554 -0.198 0.000 2.720 47 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 47 T C 2.007 176.506 174.700 -0.334 0.000 1.037 47 T CA 1.129 63.129 62.100 -0.167 0.000 1.144 47 T CB -0.136 68.710 68.868 -0.036 0.000 0.864 47 T HN 0.133 nan 8.240 nan 0.000 0.444 48 K N 0.801 120.922 120.400 -0.465 0.000 2.097 48 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 48 K C 2.476 178.614 176.600 -0.770 0.000 1.050 48 K CA 1.158 56.932 56.287 -0.854 0.000 0.938 48 K CB -0.392 31.444 32.500 -1.106 0.000 0.718 48 K HN 0.309 nan 8.250 nan 0.000 0.442 49 Q N 0.646 120.224 119.800 -0.370 0.000 2.030 49 Q HA -0.090 4.250 4.340 -0.000 0.000 0.204 49 Q C 1.828 177.785 176.000 -0.071 0.000 0.986 49 Q CA 2.292 58.083 55.803 -0.021 0.000 0.843 49 Q CB -0.428 28.285 28.738 -0.042 0.000 0.904 49 Q HN 0.240 nan 8.270 nan 0.000 0.420 50 A N -0.440 122.185 122.820 -0.325 0.000 1.877 50 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 50 A C 2.034 179.407 177.584 -0.351 0.000 1.186 50 A CA 1.945 53.718 52.037 -0.439 0.000 0.620 50 A CB -1.304 17.495 19.000 -0.336 0.000 0.822 50 A HN 0.761 nan 8.150 nan 0.000 0.443 51 H N -1.679 117.187 119.070 -0.340 0.000 2.289 51 H HA -0.244 4.311 4.556 -0.000 0.000 0.294 51 H C 1.846 177.220 175.328 0.077 0.000 1.095 51 H CA 2.593 58.485 56.048 -0.260 0.000 1.256 51 H CB -0.326 29.128 29.762 -0.513 0.000 1.359 51 H HN 0.603 nan 8.280 nan 0.000 0.487 52 W N 0.786 122.026 121.300 -0.101 0.000 2.381 52 W HA -0.034 4.626 4.660 -0.000 0.000 0.301 52 W C 1.254 177.727 176.519 -0.076 0.000 1.205 52 W CA 0.983 58.273 57.345 -0.091 0.000 1.285 52 W CB -0.653 28.814 29.460 0.012 0.000 1.133 52 W HN 0.380 nan 8.180 nan 0.000 0.521 53 N N 0.300 119.090 118.700 0.149 0.000 2.295 53 N HA 0.060 4.800 4.740 -0.000 0.000 0.221 53 N C 0.393 175.837 175.510 -0.111 0.000 1.129 53 N CA 0.217 53.270 53.050 0.005 0.000 0.836 53 N CB -0.083 38.478 38.487 0.123 0.000 1.040 53 N HN 0.219 nan 8.380 nan 0.000 0.494 54 M N -0.464 119.110 119.600 -0.043 0.000 2.444 54 M HA 0.535 5.014 4.480 -0.000 0.000 0.319 54 M C -0.344 175.994 176.300 0.062 0.000 1.183 54 M CA -0.343 55.019 55.300 0.103 0.000 1.032 54 M CB 1.628 34.320 32.600 0.154 0.000 1.569 54 M HN -0.241 nan 8.290 nan 0.000 0.468 55 R N 0.068 120.608 120.500 0.066 0.000 2.710 55 R HA 0.827 5.167 4.340 -0.000 0.000 0.270 55 R C -0.709 175.617 176.300 0.044 0.000 1.021 55 R CA -0.256 55.789 56.100 -0.091 0.000 0.889 55 R CB 2.367 32.593 30.300 -0.124 0.000 1.243 55 R HN 1.172 nan 8.270 nan 0.000 0.464 56 G N 0.354 109.159 108.800 0.009 0.000 2.318 56 G HA2 0.231 4.191 3.960 -0.000 0.000 0.367 56 G HA3 0.231 4.191 3.960 -0.000 0.000 0.367 56 G C -1.247 173.707 174.900 0.089 0.000 1.260 56 G CA -0.558 44.575 45.100 0.054 0.000 1.055 56 G HN 0.754 nan 8.290 nan 0.000 0.484 57 A N -0.275 122.586 122.820 0.069 0.000 2.511 57 A HA 0.516 4.836 4.320 -0.000 0.000 0.242 57 A C 1.263 178.890 177.584 0.072 0.000 1.069 57 A CA 1.672 53.744 52.037 0.059 0.000 0.763 57 A CB -0.219 18.802 19.000 0.035 0.000 1.001 57 A HN 2.584 nan 8.150 nan 0.000 0.498 58 N N -0.010 118.724 118.700 0.056 0.000 2.725 58 N HA -0.257 4.482 4.740 -0.000 0.000 0.249 58 N C 0.013 175.542 175.510 0.032 0.000 1.103 58 N CA 1.470 54.532 53.050 0.020 0.000 0.707 58 N CB -1.802 36.674 38.487 -0.018 0.000 1.043 58 N HN 0.810 nan 8.380 nan 0.000 0.553 59 F N 0.387 120.317 119.950 -0.034 0.000 2.031 59 F HA -0.092 4.435 4.527 -0.000 0.000 0.295 59 F C 2.073 177.859 175.800 -0.023 0.000 1.133 59 F CA 1.751 59.730 58.000 -0.036 0.000 1.188 59 F CB -0.627 38.336 39.000 -0.062 0.000 0.974 59 F HN 0.195 nan 8.300 nan 0.000 0.473 60 I N 1.414 121.710 120.570 -0.456 0.000 2.118 60 I HA -0.294 3.876 4.170 -0.000 0.000 0.241 60 I C 2.499 178.402 176.117 -0.356 0.000 1.070 60 I CA 1.845 62.826 61.300 -0.532 0.000 1.327 60 I CB -1.304 36.641 38.000 -0.092 0.000 1.034 60 I HN 0.326 nan 8.210 nan 0.000 0.405 61 A N -0.508 122.175 122.820 -0.228 0.000 1.865 61 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 61 A C 2.391 179.814 177.584 -0.268 0.000 1.191 61 A CA 2.539 54.448 52.037 -0.214 0.000 0.623 61 A CB -1.376 17.519 19.000 -0.175 0.000 0.826 61 A HN 0.353 nan 8.150 nan 0.000 0.444 62 V N -0.123 119.634 119.914 -0.262 0.000 2.358 62 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 62 V C 2.485 178.402 176.094 -0.295 0.000 1.047 62 V CA 2.092 64.234 62.300 -0.263 0.000 1.035 62 V CB -1.073 30.650 31.823 -0.168 0.000 0.658 62 V HN 0.808 nan 8.190 nan 0.000 0.452 63 H N 0.736 119.518 119.070 -0.479 0.000 2.289 63 H HA -0.210 4.345 4.556 -0.000 0.000 0.296 63 H C 2.321 177.528 175.328 -0.202 0.000 1.091 63 H CA 2.396 58.174 56.048 -0.449 0.000 1.274 63 H CB 0.199 29.343 29.762 -1.030 0.000 1.364 63 H HN 0.567 nan 8.280 nan 0.000 0.490 64 E N 0.232 120.245 120.200 -0.312 0.000 2.072 64 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 64 E C 2.554 178.902 176.600 -0.420 0.000 0.982 64 E CA 0.721 56.933 56.400 -0.313 0.000 0.803 64 E CB -0.095 29.488 29.700 -0.195 0.000 0.755 64 E HN 0.454 nan 8.360 nan 0.000 0.453 65 M N 0.829 120.155 119.600 -0.458 0.000 2.082 65 M HA -0.241 4.238 4.480 -0.000 0.000 0.258 65 M C 1.960 177.633 176.300 -1.045 0.000 1.069 65 M CA 1.451 56.350 55.300 -0.668 0.000 1.102 65 M CB -0.034 32.196 32.600 -0.617 0.000 1.336 65 M HN 0.111 nan 8.290 nan 0.000 0.404 66 L N 0.881 121.609 121.223 -0.826 0.000 2.043 66 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 66 L C 2.213 178.683 176.870 -0.667 0.000 1.075 66 L CA 1.955 56.350 54.840 -0.742 0.000 0.752 66 L CB -1.453 40.356 42.059 -0.417 0.000 0.891 66 L HN 0.396 nan 8.230 nan 0.000 0.432 67 D N -0.834 119.152 120.400 -0.690 0.000 2.149 67 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 67 D C 2.087 178.143 176.300 -0.407 0.000 0.990 67 D CA 1.290 54.916 54.000 -0.623 0.000 0.839 67 D CB -0.009 40.434 40.800 -0.596 0.000 0.948 67 D HN 0.389 nan 8.370 nan 0.000 0.460 68 G N 0.100 108.642 108.800 -0.430 0.000 2.446 68 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 68 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 68 G C 1.456 176.264 174.900 -0.152 0.000 1.168 68 G CA 0.433 45.370 45.100 -0.271 0.000 0.771 68 G HN 0.174 nan 8.290 nan 0.000 0.551 69 F N 0.961 120.645 119.950 -0.443 0.000 2.091 69 F HA -0.020 4.507 4.527 -0.000 0.000 0.299 69 F C 2.661 178.366 175.800 -0.158 0.000 1.103 69 F CA 1.026 58.686 58.000 -0.568 0.000 1.228 69 F CB -1.167 37.474 39.000 -0.598 0.000 0.984 69 F HN 0.069 nan 8.300 nan 0.000 0.477 70 R N 0.014 120.520 120.500 0.010 0.000 2.113 70 R HA -0.199 4.141 4.340 -0.000 0.000 0.244 70 R C 2.146 178.455 176.300 0.015 0.000 1.142 70 R CA 2.345 58.428 56.100 -0.028 0.000 0.953 70 R CB -0.669 29.519 30.300 -0.185 0.000 0.860 70 R HN 0.255 nan 8.270 nan 0.000 0.438 71 T N 0.407 114.951 114.554 -0.016 0.000 2.684 71 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 71 T C 1.758 176.501 174.700 0.072 0.000 1.036 71 T CA 1.487 63.592 62.100 0.008 0.000 1.148 71 T CB -0.283 68.573 68.868 -0.021 0.000 0.863 71 T HN 0.477 nan 8.240 nan 0.000 0.436 72 A N 1.151 124.069 122.820 0.163 0.000 1.877 72 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 72 A C 2.194 179.965 177.584 0.313 0.000 1.186 72 A CA 1.142 53.331 52.037 0.252 0.000 0.620 72 A CB -0.830 18.517 19.000 0.578 0.000 0.822 72 A HN 0.326 nan 8.150 nan 0.000 0.443 73 L N 0.067 121.525 121.223 0.391 0.000 1.971 73 L HA -0.207 4.133 4.340 -0.000 0.000 0.215 73 L C 2.469 179.526 176.870 0.312 0.000 1.072 73 L CA 1.826 56.909 54.840 0.404 0.000 0.758 73 L CB -0.845 41.350 42.059 0.227 0.000 0.889 73 L HN 0.434 nan 8.230 nan 0.000 0.433 74 I N -1.589 119.081 120.570 0.166 0.000 2.248 74 I HA -0.432 3.737 4.170 -0.000 0.000 0.248 74 I C 2.804 178.957 176.117 0.061 0.000 1.107 74 I CA 1.408 62.766 61.300 0.097 0.000 1.373 74 I CB -0.493 37.534 38.000 0.045 0.000 1.055 74 I HN 0.500 nan 8.210 nan 0.000 0.418 75 C N 0.895 120.209 119.300 0.022 0.000 2.442 75 C HA -0.207 4.253 4.460 -0.000 0.000 0.279 75 C C 2.938 177.879 174.990 -0.082 0.000 1.237 75 C CA 1.155 60.129 59.018 -0.072 0.000 1.722 75 C CB -1.177 26.462 27.740 -0.169 0.000 2.056 75 C HN 0.471 nan 8.230 nan 0.000 0.469 76 H N 0.550 119.646 119.070 0.044 0.000 2.289 76 H HA -0.155 4.401 4.556 -0.000 0.000 0.296 76 H C 2.335 177.566 175.328 -0.162 0.000 1.091 76 H CA 2.081 58.104 56.048 -0.042 0.000 1.274 76 H CB -1.149 28.631 29.762 0.030 0.000 1.364 76 H HN 0.613 nan 8.280 nan 0.000 0.490 77 L N 0.600 121.835 121.223 0.019 0.000 1.997 77 L HA -0.256 4.084 4.340 -0.000 0.000 0.216 77 L C 2.602 179.430 176.870 -0.070 0.000 1.074 77 L CA 2.010 56.798 54.840 -0.086 0.000 0.763 77 L CB -0.550 41.565 42.059 0.093 0.000 0.890 77 L HN 0.238 nan 8.230 nan 0.000 0.434 78 A N -1.030 121.775 122.820 -0.025 0.000 1.972 78 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 78 A C 2.164 179.721 177.584 -0.045 0.000 1.169 78 A CA 2.110 54.130 52.037 -0.030 0.000 0.635 78 A CB -0.971 18.018 19.000 -0.018 0.000 0.810 78 A HN 0.605 nan 8.150 nan 0.000 0.446 79 T N 0.116 114.638 114.554 -0.052 0.000 2.777 79 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 79 T C 1.942 176.601 174.700 -0.068 0.000 1.040 79 T CA 1.699 63.768 62.100 -0.051 0.000 1.141 79 T CB -0.290 68.556 68.868 -0.037 0.000 0.868 79 T HN 0.485 nan 8.240 nan 0.000 0.444 80 M N 1.046 120.583 119.600 -0.104 0.000 2.099 80 M HA 0.019 4.499 4.480 -0.000 0.000 0.262 80 M C 2.920 179.166 176.300 -0.089 0.000 1.067 80 M CA 1.470 56.696 55.300 -0.124 0.000 1.124 80 M CB -0.577 31.896 32.600 -0.211 0.000 1.353 80 M HN 0.283 nan 8.290 nan 0.000 0.410 81 A N 0.613 123.386 122.820 -0.079 0.000 1.917 81 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 81 A C 1.951 179.509 177.584 -0.043 0.000 1.182 81 A CA 2.027 54.032 52.037 -0.053 0.000 0.633 81 A CB -0.800 18.177 19.000 -0.039 0.000 0.819 81 A HN 0.555 nan 8.150 nan 0.000 0.448 82 E N -1.253 118.921 120.200 -0.043 0.000 2.106 82 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 82 E C 2.307 178.883 176.600 -0.040 0.000 0.984 82 E CA 1.092 57.470 56.400 -0.037 0.000 0.806 82 E CB -0.101 29.578 29.700 -0.034 0.000 0.750 82 E HN 0.444 nan 8.360 nan 0.000 0.458 83 R N 1.280 121.752 120.500 -0.046 0.000 2.073 83 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 83 R C 1.967 178.240 176.300 -0.044 0.000 1.134 83 R CA 1.778 57.850 56.100 -0.046 0.000 0.952 83 R CB -0.863 29.405 30.300 -0.052 0.000 0.850 83 R HN 0.147 nan 8.270 nan 0.000 0.433 84 A N -0.230 122.563 122.820 -0.045 0.000 1.865 84 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 84 A C 2.373 179.936 177.584 -0.035 0.000 1.191 84 A CA 2.042 54.056 52.037 -0.039 0.000 0.623 84 A CB -0.958 18.019 19.000 -0.038 0.000 0.826 84 A HN 0.185 nan 8.150 nan 0.000 0.444 85 V N -0.004 119.890 119.914 -0.033 0.000 2.490 85 V HA -0.314 3.805 4.120 -0.000 0.000 0.250 85 V C 2.561 178.633 176.094 -0.037 0.000 1.061 85 V CA 2.241 64.522 62.300 -0.030 0.000 1.064 85 V CB -0.960 30.847 31.823 -0.026 0.000 0.670 85 V HN 0.654 nan 8.190 nan 0.000 0.461 86 Q N -0.499 119.276 119.800 -0.041 0.000 2.224 86 Q HA -0.019 4.321 4.340 -0.000 0.000 0.203 86 Q C 1.947 177.912 176.000 -0.057 0.000 0.970 86 Q CA 1.055 56.829 55.803 -0.049 0.000 0.865 86 Q CB -0.096 28.615 28.738 -0.046 0.000 0.922 86 Q HN 0.540 nan 8.270 nan 0.000 0.445 87 L N -0.798 120.396 121.223 -0.049 0.000 2.599 87 L HA 0.142 4.482 4.340 -0.000 0.000 0.230 87 L C 1.031 177.874 176.870 -0.045 0.000 1.141 87 L CA 0.442 55.253 54.840 -0.048 0.000 0.877 87 L CB -0.014 42.022 42.059 -0.039 0.000 1.009 87 L HN 0.450 nan 8.230 nan 0.000 0.447 88 G N -0.575 108.198 108.800 -0.045 0.000 2.176 88 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.232 88 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.232 88 G C 0.588 175.477 174.900 -0.018 0.000 0.986 88 G CA -0.166 44.914 45.100 -0.034 0.000 0.643 88 G HN 0.497 nan 8.290 nan 0.000 0.522 89 G N -1.135 107.653 108.800 -0.020 0.000 2.508 89 G HA2 0.606 4.566 3.960 -0.000 0.000 0.278 89 G HA3 0.606 4.566 3.960 -0.000 0.000 0.278 89 G C -0.409 174.484 174.900 -0.012 0.000 1.389 89 G CA 0.180 45.272 45.100 -0.014 0.000 1.050 89 G HN 1.022 nan 8.290 nan 0.000 0.522 90 V N 0.298 120.207 119.914 -0.009 0.000 2.483 90 V HA 0.590 4.710 4.120 -0.000 0.000 0.297 90 V C 0.436 176.525 176.094 -0.009 0.000 1.027 90 V CA -0.790 61.506 62.300 -0.007 0.000 0.855 90 V CB 1.158 32.980 31.823 -0.002 0.000 0.995 90 V HN 1.047 nan 8.190 nan 0.000 0.424 91 A N 6.522 129.335 122.820 -0.011 0.000 2.454 91 A HA 0.671 4.991 4.320 -0.000 0.000 0.260 91 A C -0.394 177.187 177.584 -0.005 0.000 1.106 91 A CA -0.015 52.014 52.037 -0.012 0.000 0.780 91 A CB -0.036 18.955 19.000 -0.015 0.000 1.044 91 A HN 0.811 nan 8.150 nan 0.000 0.498 92 L N 3.256 124.477 121.223 -0.003 0.000 2.295 92 L HA 0.581 4.921 4.340 -0.000 0.000 0.281 92 L C 0.937 177.812 176.870 0.008 0.000 1.018 92 L CA -0.134 54.709 54.840 0.004 0.000 0.841 92 L CB 1.670 43.732 42.059 0.005 0.000 1.218 92 L HN 0.865 nan 8.230 nan 0.000 0.424 93 G N 0.749 109.556 108.800 0.012 0.000 4.658 93 G HA2 0.117 4.077 3.960 -0.000 0.000 0.279 93 G HA3 0.117 4.077 3.960 -0.000 0.000 0.279 93 G C 0.289 175.202 174.900 0.022 0.000 0.997 93 G CA -0.060 45.051 45.100 0.018 0.000 0.765 93 G HN 0.504 nan 8.290 nan 0.000 0.442 94 T N -2.498 112.068 114.554 0.021 0.000 2.882 94 T HA 0.346 4.696 4.350 -0.000 0.000 0.287 94 T C 1.657 176.373 174.700 0.027 0.000 1.014 94 T CA 0.440 62.553 62.100 0.023 0.000 1.049 94 T CB 1.578 70.458 68.868 0.020 0.000 1.001 94 T HN -0.109 nan 8.240 nan 0.000 0.525 95 T N 1.786 116.358 114.554 0.030 0.000 2.665 95 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 95 T C 2.291 177.010 174.700 0.032 0.000 1.035 95 T CA 1.827 63.948 62.100 0.034 0.000 1.151 95 T CB -0.366 68.524 68.868 0.037 0.000 0.862 95 T HN 0.789 nan 8.240 nan 0.000 0.438 96 Q N 1.159 120.976 119.800 0.028 0.000 2.061 96 Q HA -0.076 4.263 4.340 -0.000 0.000 0.204 96 Q C 2.513 178.528 176.000 0.025 0.000 0.984 96 Q CA 1.294 57.113 55.803 0.026 0.000 0.846 96 Q CB -1.460 27.291 28.738 0.022 0.000 0.902 96 Q HN 0.457 nan 8.270 nan 0.000 0.421 97 V N 1.792 121.720 119.914 0.023 0.000 2.343 97 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 97 V C 2.558 178.667 176.094 0.025 0.000 1.051 97 V CA 1.382 63.695 62.300 0.022 0.000 1.036 97 V CB -0.542 31.293 31.823 0.019 0.000 0.654 97 V HN 0.239 nan 8.190 nan 0.000 0.451 98 I N 0.665 121.253 120.570 0.029 0.000 2.163 98 I HA -0.219 3.951 4.170 -0.000 0.000 0.240 98 I C 2.488 178.625 176.117 0.034 0.000 1.081 98 I CA 1.683 63.003 61.300 0.033 0.000 1.353 98 I CB -1.705 36.317 38.000 0.037 0.000 1.054 98 I HN 0.457 nan 8.210 nan 0.000 0.407 99 N N 1.409 120.131 118.700 0.035 0.000 2.061 99 N HA -0.220 4.520 4.740 -0.000 0.000 0.193 99 N C 1.993 177.523 175.510 0.033 0.000 1.030 99 N CA 2.666 55.738 53.050 0.037 0.000 0.856 99 N CB 0.110 38.620 38.487 0.037 0.000 1.023 99 N HN 0.492 nan 8.380 nan 0.000 0.424 100 S N 0.235 115.952 115.700 0.028 0.000 2.348 100 S HA 0.002 4.471 4.470 -0.000 0.000 0.219 100 S C 1.877 176.492 174.600 0.024 0.000 1.033 100 S CA 0.692 58.907 58.200 0.025 0.000 0.974 100 S CB -0.299 62.914 63.200 0.022 0.000 0.868 100 S HN 0.324 nan 8.310 nan 0.000 0.459 101 K N 1.094 121.509 120.400 0.024 0.000 2.228 101 K HA 0.073 4.393 4.320 -0.000 0.000 0.202 101 K C 0.979 177.594 176.600 0.026 0.000 1.051 101 K CA 0.722 57.023 56.287 0.023 0.000 0.960 101 K CB -0.550 31.963 32.500 0.021 0.000 0.743 101 K HN 0.435 nan 8.250 nan 0.000 0.458 102 T N 3.250 117.821 114.554 0.030 0.000 2.819 102 T HA -0.024 4.326 4.350 -0.000 0.000 0.282 102 T C -1.654 173.064 174.700 0.030 0.000 1.013 102 T CA -1.031 61.089 62.100 0.032 0.000 1.159 102 T CB 0.588 69.478 68.868 0.036 0.000 1.007 102 T HN 0.092 nan 8.240 nan 0.000 0.514 103 P HA 0.248 nan 4.420 nan 0.000 0.261 103 P C -0.317 176.998 177.300 0.025 0.000 1.352 103 P CA 0.017 63.131 63.100 0.024 0.000 0.891 103 P CB 0.148 31.860 31.700 0.020 0.000 1.383 104 L N 0.165 121.406 121.223 0.031 0.000 2.307 104 L HA 0.401 4.741 4.340 -0.000 0.000 0.284 104 L C 0.871 177.776 176.870 0.059 0.000 1.023 104 L CA -1.065 53.800 54.840 0.042 0.000 0.810 104 L CB 1.854 43.935 42.059 0.038 0.000 1.231 104 L HN -0.159 nan 8.230 nan 0.000 0.423 105 K N 1.664 122.102 120.400 0.064 0.000 2.440 105 K HA 0.031 4.351 4.320 -0.000 0.000 0.270 105 K C 0.243 176.897 176.600 0.090 0.000 0.980 105 K CA -0.027 56.297 56.287 0.062 0.000 0.953 105 K CB 0.878 33.408 32.500 0.049 0.000 0.925 105 K HN 0.590 nan 8.250 nan 0.000 0.497 106 S N 2.432 118.181 115.700 0.080 0.000 2.560 106 S HA -0.042 4.428 4.470 -0.000 0.000 0.284 106 S C -0.716 173.968 174.600 0.140 0.000 1.327 106 S CA -0.336 57.930 58.200 0.110 0.000 1.055 106 S CB 0.102 63.352 63.200 0.084 0.000 0.868 106 S HN 0.438 nan 8.310 nan 0.000 0.506 107 Y N 5.183 125.528 120.300 0.075 0.000 2.359 107 Y HA 0.349 4.899 4.550 -0.000 0.000 0.330 107 Y C -1.977 173.984 175.900 0.101 0.000 1.143 107 Y CA -1.853 56.305 58.100 0.096 0.000 1.318 107 Y CB 0.594 39.125 38.460 0.118 0.000 1.234 107 Y HN 0.547 nan 8.280 nan 0.000 0.522 108 P HA 0.000 nan 4.420 nan 0.000 0.261 108 P C -0.759 176.572 177.300 0.051 0.000 1.203 108 P CA 0.321 63.317 63.100 -0.173 0.000 0.767 108 P CB 0.361 31.863 31.700 -0.331 0.000 0.785 109 L N 3.491 124.784 121.223 0.117 0.000 2.888 109 L HA 0.183 4.523 4.340 -0.000 0.000 0.237 109 L C 0.946 177.914 176.870 0.164 0.000 1.288 109 L CA 0.785 55.740 54.840 0.192 0.000 1.110 109 L CB -0.735 41.424 42.059 0.166 0.000 1.441 109 L HN 0.420 nan 8.230 nan 0.000 0.474 110 D N -1.440 119.037 120.400 0.129 0.000 2.583 110 D HA 0.079 4.719 4.640 -0.000 0.000 0.282 110 D C 0.201 176.550 176.300 0.080 0.000 1.485 110 D CA -0.083 53.971 54.000 0.090 0.000 0.834 110 D CB 0.119 40.926 40.800 0.011 0.000 1.258 110 D HN 0.278 nan 8.370 nan 0.000 0.470 111 I N -0.334 120.295 120.570 0.099 0.000 2.612 111 I HA 0.400 4.569 4.170 -0.000 0.000 0.295 111 I C 0.656 176.917 176.117 0.241 0.000 1.011 111 I CA -0.581 60.698 61.300 -0.035 0.000 1.326 111 I CB 1.004 38.775 38.000 -0.381 0.000 1.427 111 I HN -0.177 nan 8.210 nan 0.000 0.537 112 H N 0.591 119.598 119.070 -0.106 0.000 2.276 112 H HA 0.158 4.714 4.556 -0.000 0.000 0.199 112 H C 0.553 175.952 175.328 0.118 0.000 0.867 112 H CA -0.070 56.019 56.048 0.068 0.000 0.948 112 H CB 0.038 29.833 29.762 0.055 0.000 1.251 112 H HN 0.582 nan 8.280 nan 0.000 0.388 113 N N 1.353 120.147 118.700 0.156 0.000 2.305 113 N HA -0.086 4.654 4.740 -0.000 0.000 0.232 113 N C 1.348 176.963 175.510 0.175 0.000 1.274 113 N CA 0.580 53.706 53.050 0.126 0.000 0.870 113 N CB 1.102 39.632 38.487 0.072 0.000 1.105 113 N HN 0.002 nan 8.380 nan 0.000 0.436 114 V N 2.183 122.201 119.914 0.173 0.000 2.453 114 V HA -0.164 3.956 4.120 -0.000 0.000 0.247 114 V C 2.383 178.572 176.094 0.158 0.000 1.048 114 V CA 1.253 63.675 62.300 0.202 0.000 1.049 114 V CB -0.495 31.420 31.823 0.154 0.000 0.672 114 V HN 0.607 nan 8.190 nan 0.000 0.457 115 Q N 0.193 120.053 119.800 0.100 0.000 2.096 115 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 115 Q C 2.021 178.063 176.000 0.070 0.000 0.982 115 Q CA 1.854 57.700 55.803 0.072 0.000 0.850 115 Q CB -0.579 28.187 28.738 0.047 0.000 0.901 115 Q HN 0.630 nan 8.270 nan 0.000 0.422 116 D N -0.540 119.886 120.400 0.044 0.000 2.178 116 D HA -0.124 4.516 4.640 -0.000 0.000 0.202 116 D C 1.818 178.120 176.300 0.002 0.000 0.974 116 D CA 0.903 54.895 54.000 -0.013 0.000 0.841 116 D CB -0.168 40.583 40.800 -0.083 0.000 0.953 116 D HN 0.331 nan 8.370 nan 0.000 0.478 117 H N -0.377 118.767 119.070 0.123 0.000 2.403 117 H HA 0.042 4.598 4.556 -0.000 0.000 0.298 117 H C 2.009 177.442 175.328 0.175 0.000 1.059 117 H CA 0.471 56.639 56.048 0.201 0.000 1.363 117 H CB -0.077 29.803 29.762 0.197 0.000 1.410 117 H HN 0.087 nan 8.280 nan 0.000 0.528 118 L N 1.237 122.598 121.223 0.230 0.000 2.017 118 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 118 L C 2.396 179.341 176.870 0.125 0.000 1.073 118 L CA 1.600 56.521 54.840 0.134 0.000 0.745 118 L CB -0.471 41.636 42.059 0.081 0.000 0.894 118 L HN 0.095 nan 8.230 nan 0.000 0.432 119 K N -0.856 119.610 120.400 0.110 0.000 2.026 119 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 119 K C 2.027 178.696 176.600 0.115 0.000 1.048 119 K CA 1.252 57.592 56.287 0.088 0.000 0.929 119 K CB -0.151 32.381 32.500 0.054 0.000 0.713 119 K HN 0.242 nan 8.250 nan 0.000 0.439 120 E N 1.002 121.287 120.200 0.142 0.000 2.051 120 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 120 E C 2.177 178.972 176.600 0.325 0.000 0.991 120 E CA 1.098 57.605 56.400 0.179 0.000 0.799 120 E CB -0.248 29.506 29.700 0.090 0.000 0.748 120 E HN 0.294 nan 8.360 nan 0.000 0.449 121 L N 0.584 122.028 121.223 0.369 0.000 2.017 121 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 121 L C 2.649 179.674 176.870 0.259 0.000 1.073 121 L CA 1.158 56.194 54.840 0.326 0.000 0.745 121 L CB -0.685 41.476 42.059 0.171 0.000 0.894 121 L HN 0.061 nan 8.230 nan 0.000 0.432 122 A N 0.244 123.153 122.820 0.147 0.000 1.915 122 A HA -0.315 4.005 4.320 -0.000 0.000 0.220 122 A C 1.918 179.598 177.584 0.159 0.000 1.198 122 A CA 2.459 54.568 52.037 0.120 0.000 0.647 122 A CB -0.741 18.314 19.000 0.091 0.000 0.825 122 A HN 0.418 nan 8.150 nan 0.000 0.456 123 D N -0.591 119.898 120.400 0.150 0.000 2.078 123 D HA -0.146 4.494 4.640 -0.000 0.000 0.193 123 D C 2.272 178.655 176.300 0.137 0.000 0.990 123 D CA 1.453 55.528 54.000 0.124 0.000 0.827 123 D CB -0.422 40.439 40.800 0.102 0.000 0.975 123 D HN 0.433 nan 8.370 nan 0.000 0.451 124 R N 0.015 120.622 120.500 0.179 0.000 2.091 124 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 124 R C 2.406 178.756 176.300 0.083 0.000 1.136 124 R CA 0.864 57.044 56.100 0.133 0.000 0.959 124 R CB -1.101 29.299 30.300 0.168 0.000 0.856 124 R HN 0.357 nan 8.270 nan 0.000 0.437 125 Y N 1.449 121.754 120.300 0.007 0.000 2.181 125 Y HA -0.140 4.410 4.550 -0.000 0.000 0.288 125 Y C 2.762 178.635 175.900 -0.045 0.000 1.146 125 Y CA 1.289 59.365 58.100 -0.040 0.000 1.164 125 Y CB -0.670 37.781 38.460 -0.015 0.000 0.982 125 Y HN 0.139 nan 8.280 nan 0.000 0.515 126 A N -0.019 122.890 122.820 0.147 0.000 1.892 126 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 126 A C 2.146 179.746 177.584 0.026 0.000 1.188 126 A CA 2.089 54.171 52.037 0.075 0.000 0.631 126 A CB -1.086 17.959 19.000 0.076 0.000 0.822 126 A HN 0.370 nan 8.150 nan 0.000 0.447 127 I N -0.355 120.228 120.570 0.021 0.000 2.127 127 I HA -0.229 3.941 4.170 -0.000 0.000 0.241 127 I C 2.488 178.586 176.117 -0.033 0.000 1.075 127 I CA 1.463 62.762 61.300 -0.001 0.000 1.334 127 I CB -0.582 37.421 38.000 0.005 0.000 1.040 127 I HN 0.156 nan 8.210 nan 0.000 0.405 128 V N 0.546 120.406 119.914 -0.089 0.000 2.307 128 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 128 V C 2.632 178.651 176.094 -0.125 0.000 1.045 128 V CA 1.774 63.983 62.300 -0.153 0.000 1.024 128 V CB -1.434 30.164 31.823 -0.374 0.000 0.651 128 V HN 0.505 nan 8.190 nan 0.000 0.449 129 A N 0.877 123.626 122.820 -0.119 0.000 1.865 129 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 129 A C 2.092 179.647 177.584 -0.048 0.000 1.191 129 A CA 2.268 54.253 52.037 -0.087 0.000 0.623 129 A CB -0.785 18.188 19.000 -0.045 0.000 0.826 129 A HN 0.595 nan 8.150 nan 0.000 0.444 130 N N 0.168 118.852 118.700 -0.027 0.000 2.120 130 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 130 N C 1.510 177.012 175.510 -0.013 0.000 1.024 130 N CA 1.554 54.594 53.050 -0.017 0.000 0.852 130 N CB -0.526 37.958 38.487 -0.006 0.000 1.003 130 N HN 0.607 nan 8.380 nan 0.000 0.424 131 D N 0.940 121.335 120.400 -0.009 0.000 2.078 131 D HA -0.097 4.543 4.640 -0.000 0.000 0.193 131 D C 1.940 178.246 176.300 0.011 0.000 0.990 131 D CA 0.596 54.598 54.000 0.003 0.000 0.827 131 D CB -0.388 40.419 40.800 0.011 0.000 0.975 131 D HN -0.010 nan 8.370 nan 0.000 0.451 132 V N 0.684 120.614 119.914 0.028 0.000 2.469 132 V HA -0.200 3.920 4.120 -0.000 0.000 0.251 132 V C 2.659 178.751 176.094 -0.003 0.000 1.064 132 V CA 2.310 64.636 62.300 0.043 0.000 1.066 132 V CB -0.473 31.427 31.823 0.129 0.000 0.667 132 V HN 0.185 nan 8.190 nan 0.000 0.461 133 R N -0.264 120.224 120.500 -0.019 0.000 2.096 133 R HA -0.174 4.165 4.340 -0.000 0.000 0.235 133 R C 2.358 178.641 176.300 -0.027 0.000 1.127 133 R CA 1.952 58.031 56.100 -0.034 0.000 0.968 133 R CB -0.197 30.079 30.300 -0.040 0.000 0.861 133 R HN 0.510 nan 8.270 nan 0.000 0.440 134 K N -0.285 120.104 120.400 -0.019 0.000 2.031 134 K HA -0.002 4.318 4.320 -0.000 0.000 0.205 134 K C 2.090 178.680 176.600 -0.017 0.000 1.049 134 K CA 1.104 57.381 56.287 -0.016 0.000 0.939 134 K CB -0.141 32.353 32.500 -0.011 0.000 0.717 134 K HN 0.199 nan 8.250 nan 0.000 0.438 135 A N 1.717 124.528 122.820 -0.014 0.000 2.042 135 A HA -0.208 4.112 4.320 -0.000 0.000 0.222 135 A C 2.054 179.623 177.584 -0.026 0.000 1.167 135 A CA 1.432 53.459 52.037 -0.017 0.000 0.649 135 A CB -0.856 18.135 19.000 -0.015 0.000 0.809 135 A HN 0.232 nan 8.150 nan 0.000 0.457 136 I N -0.594 119.958 120.570 -0.030 0.000 2.208 136 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 136 I C 2.682 178.781 176.117 -0.029 0.000 1.097 136 I CA 1.269 62.549 61.300 -0.034 0.000 1.363 136 I CB -0.720 37.257 38.000 -0.038 0.000 1.051 136 I HN 0.410 nan 8.210 nan 0.000 0.413 137 G N 1.211 109.996 108.800 -0.025 0.000 2.414 137 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.215 137 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.215 137 G C 1.384 176.273 174.900 -0.019 0.000 1.188 137 G CA 0.723 45.810 45.100 -0.022 0.000 0.783 137 G HN 0.631 nan 8.290 nan 0.000 0.537 138 E N 0.639 120.828 120.200 -0.018 0.000 2.516 138 E HA 0.321 4.670 4.350 -0.000 0.000 0.199 138 E C 0.935 177.524 176.600 -0.019 0.000 1.069 138 E CA 0.208 56.599 56.400 -0.016 0.000 0.876 138 E CB -0.031 29.661 29.700 -0.014 0.000 0.843 138 E HN 0.278 nan 8.360 nan 0.000 0.530 139 A N 1.416 124.223 122.820 -0.022 0.000 2.279 139 A HA 0.255 4.575 4.320 -0.000 0.000 0.306 139 A C 0.356 177.926 177.584 -0.023 0.000 1.300 139 A CA -0.695 51.327 52.037 -0.025 0.000 0.925 139 A CB 0.806 19.787 19.000 -0.032 0.000 1.152 139 A HN -0.012 nan 8.150 nan 0.000 0.544 140 K N 1.065 121.452 120.400 -0.021 0.000 2.186 140 K HA 0.001 4.321 4.320 -0.000 0.000 0.202 140 K C 0.332 176.920 176.600 -0.020 0.000 1.052 140 K CA 0.774 57.049 56.287 -0.019 0.000 0.965 140 K CB 0.032 32.522 32.500 -0.016 0.000 0.746 140 K HN 0.780 nan 8.250 nan 0.000 0.457 141 D N 1.112 121.498 120.400 -0.023 0.000 2.358 141 D HA -0.029 4.611 4.640 -0.000 0.000 0.258 141 D C 0.310 176.595 176.300 -0.026 0.000 1.223 141 D CA 0.146 54.132 54.000 -0.024 0.000 0.886 141 D CB 0.589 41.372 40.800 -0.027 0.000 1.120 141 D HN 0.000 nan 8.370 nan 0.000 0.482 142 D N 3.344 123.730 120.400 -0.023 0.000 2.126 142 D HA -0.201 4.439 4.640 -0.000 0.000 0.190 142 D C 1.047 177.332 176.300 -0.026 0.000 1.001 142 D CA 1.215 55.201 54.000 -0.023 0.000 0.841 142 D CB 0.103 40.891 40.800 -0.020 0.000 0.949 142 D HN 0.561 nan 8.370 nan 0.000 0.446 143 D N 0.106 120.491 120.400 -0.026 0.000 2.106 143 D HA -0.117 4.523 4.640 -0.000 0.000 0.191 143 D C 2.092 178.372 176.300 -0.032 0.000 0.997 143 D CA 1.385 55.368 54.000 -0.028 0.000 0.834 143 D CB -0.718 40.065 40.800 -0.028 0.000 0.956 143 D HN 0.171 nan 8.370 nan 0.000 0.448 144 T N 0.546 115.079 114.554 -0.036 0.000 2.833 144 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 144 T C 1.944 176.617 174.700 -0.045 0.000 1.054 144 T CA 1.377 63.450 62.100 -0.043 0.000 1.135 144 T CB -0.251 68.591 68.868 -0.043 0.000 0.869 144 T HN 0.220 nan 8.240 nan 0.000 0.466 145 A N 1.505 124.302 122.820 -0.038 0.000 1.898 145 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 145 A C 2.086 179.647 177.584 -0.040 0.000 1.181 145 A CA 1.950 53.964 52.037 -0.038 0.000 0.620 145 A CB -0.792 18.189 19.000 -0.032 0.000 0.819 145 A HN 0.510 nan 8.150 nan 0.000 0.442 146 D N -0.096 120.284 120.400 -0.034 0.000 2.097 146 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 146 D C 1.747 178.028 176.300 -0.032 0.000 0.989 146 D CA 1.517 55.498 54.000 -0.030 0.000 0.827 146 D CB -0.221 40.565 40.800 -0.024 0.000 0.966 146 D HN 0.461 nan 8.370 nan 0.000 0.456 147 I N 0.083 120.632 120.570 -0.034 0.000 2.151 147 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 147 I C 2.287 178.369 176.117 -0.058 0.000 1.080 147 I CA 0.895 62.175 61.300 -0.034 0.000 1.339 147 I CB -0.280 37.691 38.000 -0.049 0.000 1.039 147 I HN 0.177 nan 8.210 nan 0.000 0.409 148 L N -0.248 120.929 121.223 -0.076 0.000 2.141 148 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 148 L C 2.560 179.375 176.870 -0.091 0.000 1.094 148 L CA 1.257 56.039 54.840 -0.096 0.000 0.763 148 L CB -0.909 41.104 42.059 -0.078 0.000 0.908 148 L HN 0.244 nan 8.230 nan 0.000 0.437 149 T N 0.029 114.541 114.554 -0.070 0.000 2.777 149 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 149 T C 2.086 176.734 174.700 -0.086 0.000 1.040 149 T CA 1.295 63.353 62.100 -0.070 0.000 1.141 149 T CB -0.212 68.626 68.868 -0.051 0.000 0.868 149 T HN 0.436 nan 8.240 nan 0.000 0.444 150 A N 1.533 124.315 122.820 -0.063 0.000 1.877 150 A HA 0.147 4.467 4.320 -0.000 0.000 0.216 150 A C 2.649 180.130 177.584 -0.171 0.000 1.186 150 A CA 1.864 53.883 52.037 -0.030 0.000 0.620 150 A CB -1.139 17.904 19.000 0.072 0.000 0.822 150 A HN 0.506 nan 8.150 nan 0.000 0.443 151 A N -0.890 121.729 122.820 -0.335 0.000 1.873 151 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 151 A C 2.499 179.829 177.584 -0.423 0.000 1.186 151 A CA 2.178 53.749 52.037 -0.776 0.000 0.616 151 A CB -1.050 17.683 19.000 -0.446 0.000 0.823 151 A HN 0.585 nan 8.150 nan 0.000 0.442 152 S N -0.702 114.865 115.700 -0.221 0.000 2.359 152 S HA -0.249 4.221 4.470 -0.000 0.000 0.224 152 S C 2.190 176.658 174.600 -0.221 0.000 1.035 152 S CA 1.834 59.933 58.200 -0.169 0.000 1.018 152 S CB -0.376 62.759 63.200 -0.108 0.000 0.876 152 S HN 0.557 nan 8.310 nan 0.000 0.448 153 R N 0.686 121.066 120.500 -0.201 0.000 2.119 153 R HA -0.131 4.208 4.340 -0.000 0.000 0.246 153 R C 1.845 177.974 176.300 -0.285 0.000 1.146 153 R CA 2.239 58.226 56.100 -0.189 0.000 0.962 153 R CB -0.425 29.799 30.300 -0.127 0.000 0.863 153 R HN 0.413 nan 8.270 nan 0.000 0.442 154 D N -0.566 119.589 120.400 -0.409 0.000 2.103 154 D HA -0.103 4.537 4.640 -0.000 0.000 0.199 154 D C 1.787 177.392 176.300 -1.159 0.000 0.978 154 D CA 0.693 54.236 54.000 -0.761 0.000 0.829 154 D CB -0.118 40.289 40.800 -0.654 0.000 0.981 154 D HN 0.094 nan 8.370 nan 0.000 0.464 155 L N 1.224 121.991 121.223 -0.760 0.000 2.043 155 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 155 L C 1.668 178.360 176.870 -0.296 0.000 1.075 155 L CA 1.729 56.267 54.840 -0.503 0.000 0.752 155 L CB -0.955 40.916 42.059 -0.313 0.000 0.891 155 L HN 0.035 nan 8.230 nan 0.000 0.432 156 D N -0.661 119.586 120.400 -0.255 0.000 2.144 156 D HA -0.183 4.457 4.640 -0.000 0.000 0.200 156 D C 2.207 178.462 176.300 -0.074 0.000 0.978 156 D CA 0.939 54.863 54.000 -0.128 0.000 0.833 156 D CB 0.061 40.786 40.800 -0.126 0.000 0.961 156 D HN 0.265 nan 8.370 nan 0.000 0.470 157 K N -0.089 120.206 120.400 -0.175 0.000 2.057 157 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 157 K C 2.158 178.735 176.600 -0.038 0.000 1.050 157 K CA 0.766 57.017 56.287 -0.060 0.000 0.935 157 K CB -0.206 32.195 32.500 -0.166 0.000 0.715 157 K HN 0.164 nan 8.250 nan 0.000 0.439 158 F N 0.772 120.486 119.950 -0.393 0.000 2.075 158 F HA -0.256 4.271 4.527 -0.000 0.000 0.297 158 F C 2.384 177.964 175.800 -0.367 0.000 1.113 158 F CA 0.064 57.621 58.000 -0.738 0.000 1.218 158 F CB -0.329 38.082 39.000 -0.981 0.000 0.984 158 F HN 0.107 nan 8.300 nan 0.000 0.472 159 L N 0.491 121.746 121.223 0.054 0.000 2.013 159 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 159 L C 2.172 179.144 176.870 0.170 0.000 1.073 159 L CA 1.881 56.772 54.840 0.085 0.000 0.753 159 L CB -1.194 40.935 42.059 0.117 0.000 0.890 159 L HN 0.363 nan 8.230 nan 0.000 0.432 160 W N -0.336 120.975 121.300 0.019 0.000 2.335 160 W HA -0.279 4.381 4.660 -0.000 0.000 0.311 160 W C 2.248 178.919 176.519 0.253 0.000 1.213 160 W CA 1.707 59.104 57.345 0.087 0.000 1.274 160 W CB -0.829 28.650 29.460 0.032 0.000 1.148 160 W HN 0.187 nan 8.180 nan 0.000 0.498 161 F N 0.628 120.469 119.950 -0.182 0.000 2.102 161 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 161 F C 2.430 178.139 175.800 -0.151 0.000 1.105 161 F CA 1.459 59.266 58.000 -0.322 0.000 1.239 161 F CB -1.434 37.553 39.000 -0.021 0.000 0.991 161 F HN -0.115 nan 8.300 nan 0.000 0.474 162 I N -0.178 120.481 120.570 0.147 0.000 2.127 162 I HA -0.320 3.850 4.170 -0.000 0.000 0.241 162 I C 2.325 178.458 176.117 0.027 0.000 1.075 162 I CA 1.620 62.946 61.300 0.044 0.000 1.334 162 I CB -0.653 37.313 38.000 -0.057 0.000 1.040 162 I HN 0.162 nan 8.210 nan 0.000 0.405 163 E N 0.690 120.925 120.200 0.060 0.000 2.058 163 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 163 E C 2.270 178.900 176.600 0.051 0.000 0.997 163 E CA 1.660 58.106 56.400 0.076 0.000 0.801 163 E CB -0.116 29.665 29.700 0.135 0.000 0.746 163 E HN 0.369 nan 8.360 nan 0.000 0.450 164 S N 0.983 116.691 115.700 0.013 0.000 2.465 164 S HA -0.083 4.387 4.470 -0.000 0.000 0.241 164 S C 1.393 175.952 174.600 -0.069 0.000 1.000 164 S CA 0.577 58.755 58.200 -0.037 0.000 0.964 164 S CB -0.113 62.964 63.200 -0.204 0.000 0.763 164 S HN 0.250 nan 8.310 nan 0.000 0.512 165 N N 0.659 119.315 118.700 -0.074 0.000 2.373 165 N HA 0.195 4.934 4.740 -0.000 0.000 0.181 165 N C 0.081 175.576 175.510 -0.025 0.000 1.082 165 N CA 0.203 53.208 53.050 -0.074 0.000 0.885 165 N CB 0.227 38.655 38.487 -0.098 0.000 0.977 165 N HN 0.395 nan 8.380 nan 0.000 0.462 166 I N 2.976 123.547 120.570 0.001 0.000 2.436 166 I HA -0.007 4.163 4.170 -0.000 0.000 0.289 166 I C 0.980 177.108 176.117 0.019 0.000 1.083 166 I CA -0.245 61.066 61.300 0.020 0.000 1.372 166 I CB 0.495 38.516 38.000 0.035 0.000 1.408 166 I HN 0.095 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.210 120.200 0.017 0.000 2.725 167 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 167 E CA 0.000 56.410 56.400 0.016 0.000 0.976 167 E CB 0.000 29.707 29.700 0.012 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440