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 1pzy_1_A DATA FIRST_RESID 1 DATA SEQUENCE TELTKcKVSH AIKDIDGYQG ISLLEWAcVL FHTSGYDTQA VVNDNGSTEY DATA SEQUENCE GLFQISDRFW cKSSEFPESE NIcGIScDKL LDDELDDDIA cAKKILAIKG DATA SEQUENCE IDYWKAYKPM cSEKLEQWRc EKP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.730 174.700 0.050 0.000 1.109 1 T CA 0.000 62.123 62.100 0.039 0.000 1.349 1 T CB 0.000 68.887 68.868 0.032 0.000 0.612 2 E N 3.102 123.335 120.200 0.055 0.000 1.924 2 E HA 0.334 4.652 4.350 -0.055 0.000 0.261 2 E C 0.375 177.027 176.600 0.086 0.000 1.088 2 E CA -0.322 56.127 56.400 0.083 0.000 0.909 2 E CB 0.458 30.207 29.700 0.082 0.000 1.112 2 E HN 0.410 nan 8.360 nan 0.000 0.425 3 L N 1.469 122.739 121.223 0.078 0.000 2.456 3 L HA 0.203 4.510 4.340 -0.055 0.000 0.246 3 L C 1.104 177.983 176.870 0.015 0.000 1.238 3 L CA -0.126 54.719 54.840 0.009 0.000 0.826 3 L CB -0.013 42.006 42.059 -0.067 0.000 1.150 3 L HN 0.414 nan 8.230 nan 0.000 0.514 4 T N -3.694 110.792 114.554 -0.112 0.000 2.942 4 T HA 0.240 4.558 4.350 -0.055 0.000 0.289 4 T C 0.621 175.073 174.700 -0.413 0.000 1.044 4 T CA -0.933 61.096 62.100 -0.119 0.000 1.023 4 T CB 2.089 70.916 68.868 -0.068 0.000 1.123 4 T HN 0.637 nan 8.240 nan 0.000 0.512 5 K N -0.145 120.062 120.400 -0.322 0.000 2.034 5 K HA -0.197 4.091 4.320 -0.055 0.000 0.214 5 K C 2.051 178.459 176.600 -0.320 0.000 1.051 5 K CA 2.187 58.262 56.287 -0.353 0.000 0.931 5 K CB -0.723 31.806 32.500 0.048 0.000 0.715 5 K HN 0.722 nan 8.250 nan 0.000 0.446 6 c N 0.984 119.424 118.600 -0.266 0.000 2.432 6 c HA -0.059 4.478 4.570 -0.055 0.000 0.277 6 c C 2.465 176.216 174.090 -0.565 0.000 1.249 6 c CA 1.008 57.091 56.329 -0.409 0.000 1.725 6 c CB -0.643 41.663 42.510 -0.340 0.000 2.028 6 c HN 0.545 nan 8.230 nan 0.000 0.477 7 K N 0.331 120.513 120.400 -0.364 0.000 2.063 7 K HA -0.145 4.143 4.320 -0.055 0.000 0.208 7 K C 1.824 178.288 176.600 -0.228 0.000 1.048 7 K CA 1.402 57.540 56.287 -0.249 0.000 0.928 7 K CB -0.302 32.104 32.500 -0.157 0.000 0.713 7 K HN 0.393 nan 8.250 nan 0.000 0.442 8 V N 0.989 120.711 119.914 -0.320 0.000 2.307 8 V HA -0.216 3.871 4.120 -0.055 0.000 0.245 8 V C 2.157 178.147 176.094 -0.173 0.000 1.045 8 V CA 1.813 63.943 62.300 -0.284 0.000 1.024 8 V CB -0.426 31.105 31.823 -0.486 0.000 0.651 8 V HN 0.243 nan 8.190 nan 0.000 0.449 9 S N -0.902 114.691 115.700 -0.178 0.000 2.374 9 S HA -0.281 4.156 4.470 -0.055 0.000 0.227 9 S C 1.780 176.418 174.600 0.062 0.000 1.037 9 S CA 2.086 60.257 58.200 -0.048 0.000 1.024 9 S CB -0.526 62.649 63.200 -0.042 0.000 0.861 9 S HN 0.744 nan 8.310 nan 0.000 0.456 10 H N 0.837 119.878 119.070 -0.047 0.000 2.299 10 H HA 0.034 4.557 4.556 -0.055 0.000 0.302 10 H C 2.601 177.904 175.328 -0.042 0.000 1.078 10 H CA 0.739 56.766 56.048 -0.036 0.000 1.323 10 H CB -0.225 29.516 29.762 -0.035 0.000 1.381 10 H HN 0.450 nan 8.280 nan 0.000 0.498 11 A N 1.708 124.574 122.820 0.076 0.000 1.917 11 A HA -0.168 4.119 4.320 -0.055 0.000 0.219 11 A C 2.182 179.761 177.584 -0.008 0.000 1.182 11 A CA 1.750 53.797 52.037 0.016 0.000 0.633 11 A CB -0.892 18.099 19.000 -0.016 0.000 0.819 11 A HN 0.586 nan 8.150 nan 0.000 0.448 12 I N -4.228 116.325 120.570 -0.028 0.000 3.812 12 I HA 0.177 4.314 4.170 -0.055 0.000 0.319 12 I C 1.228 177.313 176.117 -0.053 0.000 1.353 12 I CA 0.049 61.311 61.300 -0.063 0.000 1.170 12 I CB -0.078 37.850 38.000 -0.120 0.000 1.057 12 I HN 0.064 nan 8.210 nan 0.000 0.411 13 K N 1.572 121.966 120.400 -0.009 0.000 2.089 13 K HA -0.276 4.012 4.320 -0.055 0.000 0.210 13 K C 1.375 177.971 176.600 -0.006 0.000 1.048 13 K CA 2.488 58.781 56.287 0.009 0.000 0.926 13 K CB -0.262 32.245 32.500 0.011 0.000 0.714 13 K HN 0.434 nan 8.250 nan 0.000 0.448 14 D N 0.393 120.774 120.400 -0.031 0.000 2.378 14 D HA -0.074 4.533 4.640 -0.055 0.000 0.222 14 D C 1.355 177.627 176.300 -0.047 0.000 0.980 14 D CA 0.380 54.360 54.000 -0.034 0.000 0.907 14 D CB 0.113 40.882 40.800 -0.053 0.000 0.899 14 D HN 0.199 nan 8.370 nan 0.000 0.527 15 I N -0.560 119.960 120.570 -0.085 0.000 3.860 15 I HA -0.002 4.136 4.170 -0.055 0.000 0.319 15 I C 0.033 176.194 176.117 0.073 0.000 1.279 15 I CA -0.147 61.088 61.300 -0.107 0.000 1.220 15 I CB 0.185 37.970 38.000 -0.360 0.000 1.027 15 I HN -0.159 nan 8.210 nan 0.000 0.428 16 D N 1.364 121.814 120.400 0.082 0.000 2.520 16 D HA 0.057 4.665 4.640 -0.055 0.000 0.243 16 D C 1.261 177.657 176.300 0.159 0.000 1.160 16 D CA 1.530 55.616 54.000 0.143 0.000 0.877 16 D CB 0.515 41.374 40.800 0.099 0.000 1.150 16 D HN 0.514 nan 8.370 nan 0.000 0.494 17 G N 3.279 112.187 108.800 0.180 0.000 2.212 17 G HA2 -0.353 3.574 3.960 -0.055 0.000 0.266 17 G HA3 -0.353 3.574 3.960 -0.055 0.000 0.266 17 G C 0.380 175.364 174.900 0.140 0.000 0.978 17 G CA 0.466 45.645 45.100 0.132 0.000 0.632 17 G HN 0.642 nan 8.290 nan 0.000 0.537 18 Y N 1.038 121.388 120.300 0.084 0.000 2.620 18 Y HA 0.333 4.848 4.550 -0.059 0.000 0.330 18 Y C 1.385 177.333 175.900 0.080 0.000 1.186 18 Y CA 1.305 59.446 58.100 0.068 0.000 1.467 18 Y CB 0.610 39.103 38.460 0.055 0.000 1.262 18 Y HN 0.436 nan 8.280 nan 0.000 0.550 19 Q N 4.051 123.741 119.800 -0.185 0.000 2.468 19 Q HA -0.227 4.080 4.340 -0.055 0.000 0.256 19 Q C 0.691 176.692 176.000 0.001 0.000 0.984 19 Q CA 1.574 57.348 55.803 -0.048 0.000 1.110 19 Q CB -1.637 27.200 28.738 0.166 0.000 1.527 19 Q HN 1.505 nan 8.270 nan 0.000 0.535 20 G N -1.193 107.609 108.800 0.004 0.000 2.176 20 G HA2 -0.259 3.669 3.960 -0.055 0.000 0.252 20 G HA3 -0.259 3.669 3.960 -0.055 0.000 0.252 20 G C -0.094 174.818 174.900 0.020 0.000 1.024 20 G CA 0.144 45.253 45.100 0.015 0.000 0.755 20 G HN 0.416 nan 8.290 nan 0.000 0.507 21 I N 1.719 122.317 120.570 0.047 0.000 2.362 21 I HA 0.433 4.570 4.170 -0.055 0.000 0.289 21 I C 1.095 177.272 176.117 0.100 0.000 0.994 21 I CA -0.847 60.435 61.300 -0.031 0.000 1.158 21 I CB 1.101 38.966 38.000 -0.226 0.000 1.315 21 I HN 0.361 nan 8.210 nan 0.000 0.451 22 S N 6.140 121.882 115.700 0.071 0.000 2.655 22 S HA 0.448 4.886 4.470 -0.055 0.000 0.265 22 S C 1.191 175.914 174.600 0.205 0.000 1.240 22 S CA -0.681 57.599 58.200 0.133 0.000 0.986 22 S CB 1.313 64.573 63.200 0.100 0.000 0.985 22 S HN 0.543 nan 8.310 nan 0.000 0.562 23 L N 0.316 121.661 121.223 0.204 0.000 2.141 23 L HA -0.054 4.253 4.340 -0.055 0.000 0.209 23 L C 2.305 179.292 176.870 0.196 0.000 1.094 23 L CA 0.842 55.817 54.840 0.225 0.000 0.763 23 L CB -0.664 41.490 42.059 0.158 0.000 0.908 23 L HN 0.700 nan 8.230 nan 0.000 0.437 24 L N -0.422 120.898 121.223 0.162 0.000 2.017 24 L HA -0.230 4.077 4.340 -0.055 0.000 0.208 24 L C 2.480 179.405 176.870 0.092 0.000 1.073 24 L CA 1.555 56.505 54.840 0.183 0.000 0.745 24 L CB -0.638 41.532 42.059 0.185 0.000 0.894 24 L HN 0.316 nan 8.230 nan 0.000 0.432 25 E N -0.654 119.566 120.200 0.033 0.000 2.085 25 E HA -0.252 4.065 4.350 -0.055 0.000 0.194 25 E C 2.070 178.552 176.600 -0.195 0.000 0.994 25 E CA 1.644 57.994 56.400 -0.083 0.000 0.801 25 E CB -0.207 29.461 29.700 -0.053 0.000 0.743 25 E HN 0.484 nan 8.360 nan 0.000 0.453 26 W N 0.819 122.067 121.300 -0.086 0.000 2.381 26 W HA -0.132 4.520 4.660 -0.012 0.000 0.301 26 W C 2.650 179.074 176.519 -0.160 0.000 1.205 26 W CA 0.957 58.208 57.345 -0.156 0.000 1.285 26 W CB -0.178 29.202 29.460 -0.132 0.000 1.133 26 W HN 0.080 nan 8.180 nan 0.000 0.521 27 A N -0.760 122.150 122.820 0.149 0.000 1.940 27 A HA -0.299 3.988 4.320 -0.055 0.000 0.219 27 A C 1.900 179.420 177.584 -0.108 0.000 1.176 27 A CA 1.831 53.973 52.037 0.175 0.000 0.631 27 A CB -1.541 17.624 19.000 0.275 0.000 0.814 27 A HN 0.481 nan 8.150 nan 0.000 0.446 28 c N -1.168 117.027 118.600 -0.675 0.000 2.462 28 c HA -0.030 4.508 4.570 -0.055 0.000 0.278 28 c C 2.675 176.400 174.090 -0.609 0.000 1.253 28 c CA 1.268 56.651 56.329 -1.577 0.000 1.713 28 c CB -1.375 40.210 42.510 -1.541 0.000 2.049 28 c HN 0.411 nan 8.230 nan 0.000 0.477 29 V N 1.488 121.226 119.914 -0.294 0.000 2.255 29 V HA -0.227 3.860 4.120 -0.055 0.000 0.247 29 V C 2.504 178.576 176.094 -0.035 0.000 1.051 29 V CA 2.440 64.676 62.300 -0.107 0.000 1.018 29 V CB -0.739 30.950 31.823 -0.224 0.000 0.641 29 V HN 0.607 nan 8.190 nan 0.000 0.445 30 L N -1.254 119.967 121.223 -0.002 0.000 2.083 30 L HA -0.175 4.132 4.340 -0.055 0.000 0.209 30 L C 2.393 179.170 176.870 -0.155 0.000 1.083 30 L CA 1.701 56.540 54.840 -0.002 0.000 0.752 30 L CB -0.678 41.414 42.059 0.055 0.000 0.899 30 L HN 0.377 nan 8.230 nan 0.000 0.433 31 F N 0.620 120.282 119.950 -0.481 0.000 2.069 31 F HA -0.272 4.217 4.527 -0.064 0.000 0.298 31 F C 2.785 178.276 175.800 -0.516 0.000 1.113 31 F CA 1.804 59.242 58.000 -0.936 0.000 1.214 31 F CB -0.438 38.036 39.000 -0.876 0.000 0.978 31 F HN 0.114 nan 8.300 nan 0.000 0.474 32 H N -0.705 118.141 119.070 -0.374 0.000 2.423 32 H HA -0.069 4.447 4.556 -0.068 0.000 0.297 32 H C 2.220 177.397 175.328 -0.252 0.000 1.075 32 H CA 1.814 57.669 56.048 -0.322 0.000 1.342 32 H CB -0.837 28.877 29.762 -0.081 0.000 1.395 32 H HN 0.297 nan 8.280 nan 0.000 0.530 33 T N 0.008 114.535 114.554 -0.045 0.000 2.770 33 T HA -0.089 4.228 4.350 -0.055 0.000 0.263 33 T C 1.889 176.566 174.700 -0.038 0.000 1.039 33 T CA 1.834 63.956 62.100 0.036 0.000 1.142 33 T CB -0.051 68.939 68.868 0.204 0.000 0.868 33 T HN 0.471 nan 8.240 nan 0.000 0.435 34 S N -0.961 114.665 115.700 -0.123 0.000 2.911 34 S HA 0.457 4.894 4.470 -0.055 0.000 0.261 34 S C 1.356 175.835 174.600 -0.201 0.000 1.021 34 S CA 0.413 58.547 58.200 -0.109 0.000 1.222 34 S CB 0.278 63.471 63.200 -0.012 0.000 1.171 34 S HN 0.674 nan 8.310 nan 0.000 0.669 35 G N 1.401 109.928 108.800 -0.456 0.000 2.249 35 G HA2 -0.329 3.599 3.960 -0.055 0.000 0.273 35 G HA3 -0.329 3.599 3.960 -0.055 0.000 0.273 35 G C 0.311 175.104 174.900 -0.178 0.000 1.036 35 G CA 0.247 45.003 45.100 -0.574 0.000 0.824 35 G HN 0.910 nan 8.290 nan 0.000 0.504 36 Y N -2.495 117.771 120.300 -0.056 0.000 4.409 36 Y HA -0.175 4.339 4.550 -0.061 0.000 0.228 36 Y C 0.847 176.739 175.900 -0.014 0.000 1.108 36 Y CA 0.455 58.548 58.100 -0.012 0.000 1.955 36 Y CB -2.146 36.351 38.460 0.062 0.000 1.615 36 Y HN 0.571 nan 8.280 nan 0.000 0.665 37 D N 0.652 121.113 120.400 0.102 0.000 2.380 37 D HA 0.265 4.872 4.640 -0.055 0.000 0.230 37 D C 1.304 177.642 176.300 0.064 0.000 1.154 37 D CA 0.629 54.670 54.000 0.068 0.000 0.859 37 D CB 0.972 41.791 40.800 0.031 0.000 1.045 37 D HN 0.297 nan 8.370 nan 0.000 0.495 38 T N 0.874 115.468 114.554 0.065 0.000 3.025 38 T HA -0.145 4.172 4.350 -0.055 0.000 0.270 38 T C 0.998 175.747 174.700 0.081 0.000 1.126 38 T CA 1.031 63.174 62.100 0.071 0.000 1.105 38 T CB -0.026 68.878 68.868 0.060 0.000 0.884 38 T HN 0.463 nan 8.240 nan 0.000 0.522 39 Q N 0.488 120.328 119.800 0.067 0.000 2.172 39 Q HA 0.520 4.828 4.340 -0.055 0.000 0.217 39 Q C 0.428 176.459 176.000 0.052 0.000 0.832 39 Q CA -0.400 55.444 55.803 0.069 0.000 1.010 39 Q CB 0.769 29.540 28.738 0.055 0.000 1.133 39 Q HN 0.643 nan 8.270 nan 0.000 0.489 40 A N 1.082 123.928 122.820 0.043 0.000 2.520 40 A HA 0.309 4.597 4.320 -0.055 0.000 0.245 40 A C -0.072 177.495 177.584 -0.027 0.000 1.072 40 A CA 0.211 52.254 52.037 0.009 0.000 0.761 40 A CB 0.425 19.429 19.000 0.008 0.000 1.004 40 A HN 0.129 nan 8.150 nan 0.000 0.499 41 V N 4.195 124.062 119.914 -0.080 0.000 2.488 41 V HA 0.437 4.524 4.120 -0.055 0.000 0.293 41 V C -0.542 175.457 176.094 -0.159 0.000 1.027 41 V CA -0.384 61.798 62.300 -0.197 0.000 0.862 41 V CB 1.506 33.217 31.823 -0.186 0.000 1.008 41 V HN 0.720 nan 8.190 nan 0.000 0.428 42 V N 3.601 123.408 119.914 -0.179 0.000 2.735 42 V HA 0.436 4.523 4.120 -0.055 0.000 0.310 42 V C 0.157 176.182 176.094 -0.115 0.000 1.061 42 V CA -0.808 61.424 62.300 -0.113 0.000 0.913 42 V CB 2.356 34.135 31.823 -0.073 0.000 1.005 42 V HN 0.859 nan 8.190 nan 0.000 0.428 43 N N 2.220 120.877 118.700 -0.072 0.000 3.324 43 N HA 0.088 4.795 4.740 -0.055 0.000 0.302 43 N C -0.469 175.026 175.510 -0.026 0.000 1.360 43 N CA -0.326 52.698 53.050 -0.043 0.000 1.190 43 N CB 0.158 38.631 38.487 -0.023 0.000 1.462 43 N HN 0.683 nan 8.380 nan 0.000 0.532 44 D N 2.160 122.540 120.400 -0.033 0.000 2.383 44 D HA -0.080 4.527 4.640 -0.055 0.000 0.275 44 D C 0.793 177.087 176.300 -0.010 0.000 1.344 44 D CA 1.028 55.011 54.000 -0.028 0.000 0.984 44 D CB -0.302 40.472 40.800 -0.043 0.000 1.104 44 D HN 0.598 nan 8.370 nan 0.000 0.524 45 N N 1.879 120.577 118.700 -0.004 0.000 1.258 45 N HA -0.293 4.414 4.740 -0.055 0.000 0.141 45 N C 1.062 176.589 175.510 0.029 0.000 0.811 45 N CA 1.504 54.560 53.050 0.010 0.000 0.960 45 N CB -1.406 37.089 38.487 0.012 0.000 1.205 45 N HN 0.427 nan 8.380 nan 0.000 0.527 46 G N -0.240 108.592 108.800 0.054 0.000 3.042 46 G HA2 0.286 4.213 3.960 -0.055 0.000 0.212 46 G HA3 0.286 4.213 3.960 -0.055 0.000 0.212 46 G C 0.320 175.336 174.900 0.193 0.000 1.166 46 G CA 0.983 46.138 45.100 0.091 0.000 0.767 46 G HN 0.787 nan 8.290 nan 0.000 0.546 47 S N -1.022 114.768 115.700 0.150 0.000 2.739 47 S HA 0.757 5.194 4.470 -0.055 0.000 0.306 47 S C -0.624 174.011 174.600 0.058 0.000 1.115 47 S CA -0.579 57.707 58.200 0.144 0.000 0.985 47 S CB 2.064 65.195 63.200 -0.115 0.000 1.133 47 S HN -0.089 nan 8.310 nan 0.000 0.541 48 T N 1.438 116.021 114.554 0.048 0.000 2.824 48 T HA 0.459 4.776 4.350 -0.055 0.000 0.282 48 T C -1.096 173.568 174.700 -0.061 0.000 0.993 48 T CA -0.622 61.444 62.100 -0.057 0.000 0.967 48 T CB 1.216 70.013 68.868 -0.118 0.000 0.960 48 T HN 0.658 nan 8.240 nan 0.000 0.441 49 E N 2.045 122.155 120.200 -0.150 0.000 2.175 49 E HA 0.415 4.732 4.350 -0.055 0.000 0.278 49 E C -1.196 175.326 176.600 -0.130 0.000 0.969 49 E CA -0.715 55.689 56.400 0.007 0.000 0.796 49 E CB 1.395 31.122 29.700 0.045 0.000 1.104 49 E HN 0.517 nan 8.360 nan 0.000 0.395 50 Y N 0.839 121.201 120.300 0.102 0.000 2.409 50 Y HA 0.501 5.018 4.550 -0.055 0.000 0.339 50 Y C 1.041 177.018 175.900 0.128 0.000 1.033 50 Y CA -0.061 58.098 58.100 0.098 0.000 1.094 50 Y CB 1.847 40.356 38.460 0.080 0.000 1.210 50 Y HN 0.828 nan 8.280 nan 0.000 0.456 51 G N 1.249 110.194 108.800 0.241 0.000 2.645 51 G HA2 -0.318 3.609 3.960 -0.055 0.000 0.246 51 G HA3 -0.318 3.609 3.960 -0.055 0.000 0.246 51 G C 0.478 175.482 174.900 0.172 0.000 1.322 51 G CA 0.128 45.347 45.100 0.198 0.000 0.898 51 G HN 0.858 nan 8.290 nan 0.000 0.573 52 L N -0.900 120.416 121.223 0.155 0.000 2.042 52 L HA 0.201 4.508 4.340 -0.055 0.000 0.210 52 L C 2.465 179.349 176.870 0.023 0.000 1.076 52 L CA 2.835 57.706 54.840 0.051 0.000 0.749 52 L CB -0.521 41.519 42.059 -0.032 0.000 0.893 52 L HN 0.521 nan 8.230 nan 0.000 0.432 53 F N -0.735 119.327 119.950 0.187 0.000 2.797 53 F HA 0.142 4.635 4.527 -0.056 0.000 0.302 53 F C 0.884 176.993 175.800 0.515 0.000 1.130 53 F CA -0.129 58.093 58.000 0.370 0.000 1.387 53 F CB -0.027 39.157 39.000 0.306 0.000 1.107 53 F HN 0.064 nan 8.300 nan 0.000 0.577 54 Q N 0.922 120.992 119.800 0.451 0.000 2.452 54 Q HA -0.212 4.095 4.340 -0.055 0.000 0.318 54 Q C -0.305 175.921 176.000 0.376 0.000 1.386 54 Q CA 0.575 56.579 55.803 0.336 0.000 0.872 54 Q CB -1.985 26.905 28.738 0.255 0.000 1.151 54 Q HN 0.465 nan 8.270 nan 0.000 0.417 55 I N 0.651 121.428 120.570 0.346 0.000 2.471 55 I HA 0.036 4.174 4.170 -0.055 0.000 0.286 55 I C 1.128 177.441 176.117 0.326 0.000 1.079 55 I CA 0.234 61.670 61.300 0.226 0.000 1.398 55 I CB 1.028 39.095 38.000 0.111 0.000 1.403 55 I HN 0.126 nan 8.210 nan 0.000 0.530 56 S N 3.878 119.803 115.700 0.376 0.000 2.565 56 S HA 0.076 4.513 4.470 -0.055 0.000 0.274 56 S C 0.800 175.515 174.600 0.192 0.000 1.309 56 S CA -0.796 57.589 58.200 0.309 0.000 1.043 56 S CB 0.753 64.126 63.200 0.289 0.000 0.939 56 S HN 0.691 nan 8.310 nan 0.000 0.504 57 D N 3.226 123.637 120.400 0.018 0.000 2.349 57 D HA -0.008 4.600 4.640 -0.055 0.000 0.224 57 D C 1.520 177.392 176.300 -0.715 0.000 1.029 57 D CA 0.094 53.971 54.000 -0.205 0.000 0.879 57 D CB -0.136 40.611 40.800 -0.088 0.000 0.906 57 D HN 0.507 nan 8.370 nan 0.000 0.528 58 R N -0.082 119.906 120.500 -0.854 0.000 2.091 58 R HA -0.072 4.236 4.340 -0.055 0.000 0.238 58 R C 0.742 176.413 176.300 -1.050 0.000 1.136 58 R CA 1.693 57.010 56.100 -1.306 0.000 0.959 58 R CB -0.270 29.375 30.300 -1.091 0.000 0.856 58 R HN 0.372 nan 8.270 nan 0.000 0.437 59 F N -5.058 114.634 119.950 -0.430 0.000 2.835 59 F HA 0.233 4.727 4.527 -0.056 0.000 0.341 59 F C 1.093 176.491 175.800 -0.670 0.000 0.940 59 F CA -0.851 56.788 58.000 -0.602 0.000 1.125 59 F CB -0.140 38.312 39.000 -0.912 0.000 0.974 59 F HN -0.084 nan 8.300 nan 0.000 0.601 60 W N 1.208 122.549 121.300 0.068 0.000 2.480 60 W HA 0.165 4.797 4.660 -0.048 0.000 0.299 60 W C 1.153 177.642 176.519 -0.050 0.000 1.187 60 W CA 0.390 57.727 57.345 -0.013 0.000 1.347 60 W CB -0.463 28.954 29.460 -0.071 0.000 1.121 60 W HN 0.023 nan 8.180 nan 0.000 0.533 61 c N -0.415 118.252 118.600 0.112 0.000 2.771 61 c HA 0.731 5.268 4.570 -0.055 0.000 0.333 61 c C -0.294 173.763 174.090 -0.056 0.000 1.267 61 c CA -1.671 54.662 56.329 0.005 0.000 1.721 61 c CB 1.256 43.739 42.510 -0.046 0.000 2.222 61 c HN 0.175 nan 8.230 nan 0.000 0.485 62 K N 1.413 121.772 120.400 -0.070 0.000 2.265 62 K HA 0.614 4.901 4.320 -0.055 0.000 0.267 62 K C 0.130 176.683 176.600 -0.078 0.000 0.994 62 K CA 0.148 56.406 56.287 -0.049 0.000 0.860 62 K CB 1.215 33.700 32.500 -0.024 0.000 1.099 62 K HN 1.090 nan 8.250 nan 0.000 0.448 63 S N 1.936 117.621 115.700 -0.025 0.000 2.855 63 S HA 0.312 4.750 4.470 -0.055 0.000 0.308 63 S C 0.618 175.253 174.600 0.059 0.000 1.077 63 S CA -0.628 57.565 58.200 -0.011 0.000 0.896 63 S CB 1.353 64.578 63.200 0.042 0.000 1.339 63 S HN 0.483 nan 8.310 nan 0.000 0.602 64 S N 0.495 116.243 115.700 0.080 0.000 2.456 64 S HA 0.116 4.553 4.470 -0.055 0.000 0.224 64 S C 1.541 176.184 174.600 0.072 0.000 1.035 64 S CA 0.631 58.870 58.200 0.065 0.000 0.940 64 S CB -0.457 62.775 63.200 0.054 0.000 0.799 64 S HN 0.705 nan 8.310 nan 0.000 0.508 65 E N 0.927 121.202 120.200 0.125 0.000 2.047 65 E HA 0.033 4.350 4.350 -0.055 0.000 0.191 65 E C -0.210 176.378 176.600 -0.020 0.000 0.987 65 E CA 0.831 57.275 56.400 0.073 0.000 0.799 65 E CB -0.072 29.735 29.700 0.177 0.000 0.752 65 E HN 0.398 nan 8.360 nan 0.000 0.449 66 F N 0.478 120.426 119.950 -0.003 0.000 2.344 66 F HA 0.286 4.781 4.527 -0.053 0.000 0.344 66 F C -1.802 173.985 175.800 -0.022 0.000 1.140 66 F CA -2.402 55.585 58.000 -0.022 0.000 1.256 66 F CB 1.070 40.047 39.000 -0.039 0.000 1.573 66 F HN -0.024 nan 8.300 nan 0.000 0.547 67 P HA -0.192 nan 4.420 nan 0.000 0.215 67 P C 0.777 178.109 177.300 0.054 0.000 1.157 67 P CA 1.341 64.472 63.100 0.052 0.000 0.868 67 P CB 0.136 31.844 31.700 0.014 0.000 0.788 68 E N -0.773 119.460 120.200 0.055 0.000 2.370 68 E HA 0.176 4.493 4.350 -0.055 0.000 0.194 68 E C 0.126 176.774 176.600 0.080 0.000 1.057 68 E CA -0.401 56.029 56.400 0.049 0.000 1.011 68 E CB -0.256 29.461 29.700 0.028 0.000 1.132 68 E HN -0.110 nan 8.360 nan 0.000 0.450 69 S N 1.081 116.854 115.700 0.121 0.000 2.573 69 S HA -0.052 4.386 4.470 -0.055 0.000 0.277 69 S C 1.338 175.963 174.600 0.041 0.000 1.346 69 S CA -0.435 57.833 58.200 0.114 0.000 1.034 69 S CB 0.718 63.965 63.200 0.079 0.000 0.879 69 S HN 0.349 nan 8.310 nan 0.000 0.528 70 E N 3.042 123.259 120.200 0.029 0.000 2.130 70 E HA -0.310 4.008 4.350 -0.055 0.000 0.196 70 E C 0.840 177.414 176.600 -0.043 0.000 0.998 70 E CA 1.113 57.502 56.400 -0.019 0.000 0.806 70 E CB -1.002 28.659 29.700 -0.065 0.000 0.738 70 E HN 0.934 nan 8.360 nan 0.000 0.459 71 N N 0.401 119.070 118.700 -0.052 0.000 2.725 71 N HA -0.226 4.481 4.740 -0.055 0.000 0.251 71 N C 0.631 176.126 175.510 -0.026 0.000 1.031 71 N CA 0.199 53.230 53.050 -0.031 0.000 0.720 71 N CB -0.952 37.527 38.487 -0.014 0.000 0.930 71 N HN 0.194 nan 8.380 nan 0.000 0.543 72 I N -0.785 119.741 120.570 -0.074 0.000 2.300 72 I HA -0.343 3.794 4.170 -0.055 0.000 0.252 72 I C 2.089 178.247 176.117 0.067 0.000 1.119 72 I CA 1.297 62.571 61.300 -0.043 0.000 1.384 72 I CB -0.412 37.486 38.000 -0.170 0.000 1.062 72 I HN 0.508 nan 8.210 nan 0.000 0.426 73 c N 1.176 119.848 118.600 0.120 0.000 2.576 73 c HA 0.235 4.772 4.570 -0.055 0.000 0.267 73 c C 1.775 175.882 174.090 0.029 0.000 1.364 73 c CA 0.318 56.701 56.329 0.090 0.000 1.723 73 c CB -1.582 40.987 42.510 0.099 0.000 1.778 73 c HN 0.771 nan 8.230 nan 0.000 0.572 74 G N 1.633 110.444 108.800 0.018 0.000 2.371 74 G HA2 -0.261 3.666 3.960 -0.055 0.000 0.299 74 G HA3 -0.261 3.666 3.960 -0.055 0.000 0.299 74 G C -0.355 174.540 174.900 -0.008 0.000 1.014 74 G CA 0.777 45.877 45.100 0.000 0.000 1.097 74 G HN 0.670 nan 8.290 nan 0.000 0.512 75 I N -1.001 119.562 120.570 -0.012 0.000 2.918 75 I HA 0.585 4.722 4.170 -0.055 0.000 0.301 75 I C 0.202 176.293 176.117 -0.043 0.000 1.312 75 I CA -0.765 60.520 61.300 -0.026 0.000 1.007 75 I CB 1.917 39.900 38.000 -0.028 0.000 1.281 75 I HN 0.268 nan 8.210 nan 0.000 0.440 76 S N 3.832 119.500 115.700 -0.052 0.000 2.564 76 S HA 0.104 4.541 4.470 -0.055 0.000 0.278 76 S C 1.066 175.585 174.600 -0.135 0.000 1.333 76 S CA -0.400 57.751 58.200 -0.081 0.000 1.048 76 S CB 0.862 64.026 63.200 -0.060 0.000 0.900 76 S HN 0.776 nan 8.310 nan 0.000 0.505 77 c N 3.210 121.659 118.600 -0.251 0.000 2.419 77 c HA -0.025 4.512 4.570 -0.055 0.000 0.281 77 c C 2.109 175.998 174.090 -0.336 0.000 1.336 77 c CA 0.234 56.285 56.329 -0.463 0.000 1.770 77 c CB -1.265 40.578 42.510 -1.112 0.000 1.929 77 c HN 0.843 nan 8.230 nan 0.000 0.509 78 D N 0.845 121.127 120.400 -0.196 0.000 2.263 78 D HA -0.091 4.516 4.640 -0.055 0.000 0.208 78 D C 1.928 178.218 176.300 -0.017 0.000 0.971 78 D CA 0.927 54.892 54.000 -0.060 0.000 0.867 78 D CB -0.298 40.486 40.800 -0.027 0.000 0.929 78 D HN 0.438 nan 8.370 nan 0.000 0.492 79 K N 0.387 120.767 120.400 -0.034 0.000 2.486 79 K HA 0.078 4.365 4.320 -0.055 0.000 0.194 79 K C 1.611 178.218 176.600 0.012 0.000 1.033 79 K CA 0.060 56.341 56.287 -0.010 0.000 1.004 79 K CB 0.150 32.637 32.500 -0.021 0.000 0.798 79 K HN 0.286 nan 8.250 nan 0.000 0.495 80 L N 0.199 121.436 121.223 0.023 0.000 2.667 80 L HA 0.182 4.490 4.340 -0.055 0.000 0.232 80 L C 1.190 178.137 176.870 0.129 0.000 1.138 80 L CA 0.070 54.959 54.840 0.081 0.000 0.921 80 L CB 0.093 42.215 42.059 0.105 0.000 1.180 80 L HN -0.046 nan 8.230 nan 0.000 0.487 81 L N -0.466 120.822 121.223 0.107 0.000 2.808 81 L HA 0.154 4.461 4.340 -0.055 0.000 0.246 81 L C 0.421 177.339 176.870 0.080 0.000 1.153 81 L CA -0.307 54.605 54.840 0.119 0.000 0.956 81 L CB 0.052 42.198 42.059 0.145 0.000 1.270 81 L HN 0.276 nan 8.230 nan 0.000 0.528 82 D N -2.156 118.281 120.400 0.062 0.000 2.530 82 D HA 0.085 4.692 4.640 -0.055 0.000 0.282 82 D C 0.215 176.542 176.300 0.045 0.000 1.204 82 D CA -0.418 53.610 54.000 0.046 0.000 1.093 82 D CB 0.453 41.273 40.800 0.032 0.000 1.154 82 D HN -0.200 nan 8.370 nan 0.000 0.593 83 D N -1.043 119.376 120.400 0.033 0.000 2.402 83 D HA 0.065 4.672 4.640 -0.055 0.000 0.216 83 D C -0.404 175.910 176.300 0.023 0.000 1.128 83 D CA 0.034 54.052 54.000 0.029 0.000 0.833 83 D CB 0.319 41.133 40.800 0.022 0.000 0.971 83 D HN 0.321 nan 8.370 nan 0.000 0.503 84 E N 1.374 121.587 120.200 0.022 0.000 1.993 84 E HA 0.177 4.494 4.350 -0.055 0.000 0.271 84 E C 1.276 177.885 176.600 0.016 0.000 1.008 84 E CA -0.207 56.200 56.400 0.012 0.000 0.814 84 E CB 1.422 31.125 29.700 0.005 0.000 1.098 84 E HN 0.218 nan 8.360 nan 0.000 0.407 85 L N 1.018 122.252 121.223 0.019 0.000 2.552 85 L HA -0.062 4.246 4.340 -0.055 0.000 0.227 85 L C 1.250 178.112 176.870 -0.013 0.000 1.146 85 L CA 0.237 55.098 54.840 0.035 0.000 0.858 85 L CB -0.121 41.974 42.059 0.061 0.000 0.969 85 L HN 0.229 nan 8.230 nan 0.000 0.451 86 D N 1.425 121.806 120.400 -0.031 0.000 2.123 86 D HA -0.204 4.403 4.640 -0.055 0.000 0.196 86 D C 1.490 177.735 176.300 -0.091 0.000 0.992 86 D CA 1.894 55.856 54.000 -0.063 0.000 0.833 86 D CB -0.048 40.723 40.800 -0.048 0.000 0.954 86 D HN 0.570 nan 8.370 nan 0.000 0.455 87 D N 0.234 120.592 120.400 -0.070 0.000 2.289 87 D HA -0.105 4.502 4.640 -0.055 0.000 0.207 87 D C 1.129 177.357 176.300 -0.121 0.000 0.966 87 D CA 0.567 54.517 54.000 -0.084 0.000 0.868 87 D CB -0.470 40.299 40.800 -0.051 0.000 0.943 87 D HN 0.076 nan 8.370 nan 0.000 0.514 88 D N 0.502 120.837 120.400 -0.110 0.000 2.149 88 D HA 0.010 4.617 4.640 -0.055 0.000 0.201 88 D C 2.075 178.076 176.300 -0.499 0.000 0.972 88 D CA 0.540 54.440 54.000 -0.167 0.000 0.835 88 D CB -0.129 40.707 40.800 0.059 0.000 0.966 88 D HN 0.258 nan 8.370 nan 0.000 0.476 89 I N 1.052 121.363 120.570 -0.432 0.000 2.179 89 I HA -0.237 3.901 4.170 -0.055 0.000 0.242 89 I C 2.388 178.198 176.117 -0.512 0.000 1.088 89 I CA 0.998 61.939 61.300 -0.598 0.000 1.357 89 I CB -0.233 37.567 38.000 -0.334 0.000 1.051 89 I HN -0.032 nan 8.210 nan 0.000 0.409 90 A N -0.393 122.228 122.820 -0.331 0.000 1.933 90 A HA -0.293 3.994 4.320 -0.055 0.000 0.218 90 A C 2.513 179.933 177.584 -0.272 0.000 1.175 90 A CA 1.966 53.842 52.037 -0.268 0.000 0.628 90 A CB -1.342 17.558 19.000 -0.167 0.000 0.814 90 A HN 0.623 nan 8.150 nan 0.000 0.444 91 c N -0.833 117.605 118.600 -0.271 0.000 2.440 91 c HA 0.165 4.703 4.570 -0.055 0.000 0.278 91 c C 3.157 177.046 174.090 -0.335 0.000 1.295 91 c CA 1.002 57.194 56.329 -0.227 0.000 1.738 91 c CB -1.341 41.068 42.510 -0.168 0.000 1.987 91 c HN 0.677 nan 8.230 nan 0.000 0.492 92 A N 0.464 122.979 122.820 -0.510 0.000 1.908 92 A HA -0.196 4.091 4.320 -0.055 0.000 0.218 92 A C 2.220 179.624 177.584 -0.300 0.000 1.181 92 A CA 1.925 53.682 52.037 -0.465 0.000 0.627 92 A CB -0.623 17.685 19.000 -1.153 0.000 0.818 92 A HN 0.751 nan 8.150 nan 0.000 0.445 93 K N -0.130 120.003 120.400 -0.446 0.000 2.032 93 K HA -0.164 4.124 4.320 -0.055 0.000 0.209 93 K C 2.071 178.545 176.600 -0.211 0.000 1.048 93 K CA 1.652 57.631 56.287 -0.514 0.000 0.927 93 K CB -0.186 31.859 32.500 -0.757 0.000 0.712 93 K HN 0.390 nan 8.250 nan 0.000 0.441 94 K N 0.657 120.961 120.400 -0.160 0.000 2.103 94 K HA -0.133 4.154 4.320 -0.055 0.000 0.207 94 K C 2.126 178.699 176.600 -0.046 0.000 1.048 94 K CA 1.231 57.503 56.287 -0.025 0.000 0.930 94 K CB -0.235 32.286 32.500 0.034 0.000 0.716 94 K HN 0.222 nan 8.250 nan 0.000 0.444 95 I N 1.126 121.517 120.570 -0.297 0.000 2.315 95 I HA -0.253 3.884 4.170 -0.055 0.000 0.248 95 I C 2.301 178.336 176.117 -0.136 0.000 1.117 95 I CA 0.955 61.887 61.300 -0.614 0.000 1.404 95 I CB -0.216 37.099 38.000 -1.141 0.000 1.071 95 I HN 0.089 nan 8.210 nan 0.000 0.419 96 L N 0.439 121.713 121.223 0.085 0.000 2.093 96 L HA -0.157 4.150 4.340 -0.055 0.000 0.208 96 L C 2.798 179.795 176.870 0.212 0.000 1.085 96 L CA 1.243 56.230 54.840 0.245 0.000 0.755 96 L CB -0.573 41.705 42.059 0.364 0.000 0.904 96 L HN 0.221 nan 8.230 nan 0.000 0.435 97 A N -0.201 122.750 122.820 0.219 0.000 1.968 97 A HA -0.087 4.200 4.320 -0.055 0.000 0.217 97 A C 2.120 179.783 177.584 0.132 0.000 1.169 97 A CA 1.312 53.464 52.037 0.192 0.000 0.638 97 A CB -0.355 18.771 19.000 0.211 0.000 0.812 97 A HN 0.387 nan 8.150 nan 0.000 0.446 98 I N -2.040 118.613 120.570 0.138 0.000 2.729 98 I HA 0.026 4.164 4.170 -0.055 0.000 0.256 98 I C 2.349 178.556 176.117 0.150 0.000 1.115 98 I CA 1.252 62.646 61.300 0.157 0.000 1.446 98 I CB 0.039 38.197 38.000 0.263 0.000 1.176 98 I HN 0.247 nan 8.210 nan 0.000 0.446 99 K N 0.428 120.916 120.400 0.146 0.000 2.329 99 K HA 0.304 4.591 4.320 -0.055 0.000 0.198 99 K C 0.629 177.296 176.600 0.111 0.000 1.085 99 K CA 0.793 57.162 56.287 0.137 0.000 0.961 99 K CB 0.799 33.404 32.500 0.175 0.000 0.971 99 K HN 0.328 nan 8.250 nan 0.000 0.502 100 G N 0.729 109.598 108.800 0.115 0.000 2.603 100 G HA2 -0.220 3.708 3.960 -0.055 0.000 0.686 100 G HA3 -0.220 3.708 3.960 -0.055 0.000 0.686 100 G C 0.106 175.125 174.900 0.199 0.000 1.286 100 G CA -0.282 44.899 45.100 0.136 0.000 0.871 100 G HN 0.117 nan 8.290 nan 0.000 0.568 101 I N 0.275 120.926 120.570 0.135 0.000 2.423 101 I HA -0.029 4.108 4.170 -0.055 0.000 0.254 101 I C 1.989 178.228 176.117 0.203 0.000 1.151 101 I CA 2.240 63.601 61.300 0.102 0.000 1.421 101 I CB -0.169 37.561 38.000 -0.450 0.000 1.079 101 I HN 0.494 nan 8.210 nan 0.000 0.431 102 D N -0.845 119.643 120.400 0.148 0.000 2.384 102 D HA -0.239 4.368 4.640 -0.055 0.000 0.222 102 D C 1.786 178.143 176.300 0.095 0.000 0.976 102 D CA 0.738 54.827 54.000 0.148 0.000 0.915 102 D CB -0.297 40.571 40.800 0.113 0.000 0.896 102 D HN 0.555 nan 8.370 nan 0.000 0.523 103 Y N 0.182 120.437 120.300 -0.074 0.000 2.224 103 Y HA -0.149 4.366 4.550 -0.058 0.000 0.289 103 Y C 0.596 176.263 175.900 -0.388 0.000 1.146 103 Y CA 0.837 58.735 58.100 -0.337 0.000 1.182 103 Y CB 0.008 37.996 38.460 -0.786 0.000 0.983 103 Y HN -0.072 nan 8.280 nan 0.000 0.524 104 W N 3.530 124.892 121.300 0.103 0.000 2.422 104 W HA 0.154 4.781 4.660 -0.054 0.000 0.349 104 W C 0.806 177.325 176.519 -0.000 0.000 1.062 104 W CA -0.605 56.769 57.345 0.048 0.000 1.497 104 W CB 0.475 30.005 29.460 0.116 0.000 1.407 104 W HN 0.248 nan 8.180 nan 0.000 0.393 105 K N 2.103 122.512 120.400 0.015 0.000 2.218 105 K HA -0.173 4.114 4.320 -0.055 0.000 0.205 105 K C 2.026 178.658 176.600 0.055 0.000 1.046 105 K CA 1.523 57.816 56.287 0.011 0.000 0.933 105 K CB 0.080 32.544 32.500 -0.060 0.000 0.728 105 K HN 0.358 nan 8.250 nan 0.000 0.454 106 A N 0.487 123.366 122.820 0.097 0.000 2.119 106 A HA -0.132 4.155 4.320 -0.055 0.000 0.216 106 A C 1.866 179.476 177.584 0.044 0.000 1.152 106 A CA 0.595 52.658 52.037 0.044 0.000 0.708 106 A CB -0.486 18.560 19.000 0.077 0.000 0.805 106 A HN 0.375 nan 8.150 nan 0.000 0.460 107 Y N 1.041 121.334 120.300 -0.012 0.000 2.070 107 Y HA -0.288 4.283 4.550 0.035 0.000 0.280 107 Y C 2.338 178.201 175.900 -0.063 0.000 1.148 107 Y CA 2.493 60.552 58.100 -0.067 0.000 1.125 107 Y CB -0.413 38.009 38.460 -0.064 0.000 0.975 107 Y HN 0.308 nan 8.280 nan 0.000 0.492 108 K N 0.086 120.390 120.400 -0.159 0.000 2.009 108 K HA -0.152 4.135 4.320 -0.055 0.000 0.210 108 K C -0.592 175.882 176.600 -0.209 0.000 1.049 108 K CA 1.836 57.974 56.287 -0.247 0.000 0.929 108 K CB -1.152 31.315 32.500 -0.055 0.000 0.714 108 K HN 0.326 nan 8.250 nan 0.000 0.440 109 P HA -0.109 nan 4.420 nan 0.000 0.220 109 P C 1.056 178.275 177.300 -0.135 0.000 1.152 109 P CA 1.371 64.400 63.100 -0.119 0.000 0.812 109 P CB 0.145 31.789 31.700 -0.093 0.000 0.792 110 M N -1.785 117.713 119.600 -0.170 0.000 2.367 110 M HA 0.139 4.587 4.480 -0.055 0.000 0.256 110 M C 0.764 177.023 176.300 -0.068 0.000 1.091 110 M CA 0.470 55.677 55.300 -0.155 0.000 1.049 110 M CB -0.261 32.096 32.600 -0.405 0.000 1.406 110 M HN -0.035 nan 8.290 nan 0.000 0.498 111 c N 0.122 118.614 118.600 -0.181 0.000 2.859 111 c HA 0.331 4.868 4.570 -0.055 0.000 0.256 111 c C 1.863 175.772 174.090 -0.302 0.000 1.660 111 c CA -0.333 55.878 56.329 -0.198 0.000 1.755 111 c CB -0.938 41.442 42.510 -0.216 0.000 3.127 111 c HN 0.380 nan 8.230 nan 0.000 0.494 112 S N 1.364 116.911 115.700 -0.254 0.000 2.517 112 S HA 0.056 4.493 4.470 -0.055 0.000 0.214 112 S C 0.640 175.186 174.600 -0.089 0.000 0.991 112 S CA 0.235 58.297 58.200 -0.230 0.000 0.906 112 S CB 0.118 63.190 63.200 -0.213 0.000 0.789 112 S HN 0.918 nan 8.310 nan 0.000 0.513 113 E N 0.075 120.257 120.200 -0.029 0.000 2.456 113 E HA 0.499 4.817 4.350 -0.055 0.000 0.276 113 E C -1.352 175.297 176.600 0.082 0.000 0.981 113 E CA -1.222 55.189 56.400 0.019 0.000 0.814 113 E CB 0.618 30.323 29.700 0.009 0.000 1.382 113 E HN -0.154 nan 8.360 nan 0.000 0.459 114 K N 0.997 121.443 120.400 0.076 0.000 3.730 114 K HA -0.197 4.090 4.320 -0.055 0.000 0.276 114 K C 0.382 177.099 176.600 0.196 0.000 0.904 114 K CA 0.412 56.755 56.287 0.093 0.000 0.741 114 K CB -1.411 31.130 32.500 0.067 0.000 1.542 114 K HN 0.539 nan 8.250 nan 0.000 0.446 115 L N -0.095 121.249 121.223 0.202 0.000 2.354 115 L HA -0.060 4.248 4.340 -0.055 0.000 0.212 115 L C 2.325 179.363 176.870 0.280 0.000 1.091 115 L CA 0.352 55.399 54.840 0.345 0.000 0.828 115 L CB -0.105 42.079 42.059 0.207 0.000 0.973 115 L HN 0.288 nan 8.230 nan 0.000 0.461 116 E N 1.312 121.589 120.200 0.129 0.000 2.171 116 E HA -0.289 4.028 4.350 -0.055 0.000 0.197 116 E C 2.113 178.717 176.600 0.007 0.000 0.997 116 E CA 1.667 58.107 56.400 0.068 0.000 0.810 116 E CB -0.088 29.630 29.700 0.030 0.000 0.738 116 E HN 0.626 nan 8.360 nan 0.000 0.467 117 Q N -1.345 118.397 119.800 -0.096 0.000 2.226 117 Q HA -0.168 4.139 4.340 -0.055 0.000 0.204 117 Q C 1.460 177.236 176.000 -0.374 0.000 0.975 117 Q CA 1.539 57.164 55.803 -0.297 0.000 0.866 117 Q CB -0.759 27.684 28.738 -0.492 0.000 0.915 117 Q HN 0.401 nan 8.270 nan 0.000 0.440 118 W N 1.491 122.795 121.300 0.006 0.000 3.180 118 W HA 0.205 4.806 4.660 -0.099 0.000 0.254 118 W C 0.798 177.330 176.519 0.023 0.000 1.318 118 W CA -0.682 56.675 57.345 0.020 0.000 1.608 118 W CB 0.363 29.854 29.460 0.051 0.000 1.124 118 W HN -0.002 nan 8.180 nan 0.000 0.694 119 R N 1.371 121.965 120.500 0.157 0.000 2.442 119 R HA 0.169 4.476 4.340 -0.055 0.000 0.291 119 R C -0.345 175.992 176.300 0.061 0.000 1.069 119 R CA -0.284 55.883 56.100 0.111 0.000 1.022 119 R CB 0.520 30.867 30.300 0.077 0.000 0.976 119 R HN 0.018 nan 8.270 nan 0.000 0.443 120 c N 5.945 124.580 118.600 0.059 0.000 2.256 120 c HA 0.256 4.793 4.570 -0.055 0.000 0.333 120 c C 0.582 174.696 174.090 0.041 0.000 1.183 120 c CA -0.700 55.640 56.329 0.018 0.000 1.692 120 c CB -0.124 42.365 42.510 -0.035 0.000 2.274 120 c HN 0.806 nan 8.230 nan 0.000 0.509 121 E N 3.171 123.385 120.200 0.023 0.000 2.321 121 E HA 0.049 4.366 4.350 -0.055 0.000 0.189 121 E C 0.408 177.032 176.600 0.040 0.000 1.125 121 E CA 0.207 56.625 56.400 0.030 0.000 1.005 121 E CB -0.108 29.599 29.700 0.011 0.000 1.140 121 E HN 0.582 nan 8.360 nan 0.000 0.457 122 K N 2.044 122.484 120.400 0.067 0.000 2.172 122 K HA 0.290 4.578 4.320 -0.055 0.000 0.276 122 K C -2.190 174.484 176.600 0.123 0.000 1.013 122 K CA -1.890 54.452 56.287 0.092 0.000 0.913 122 K CB 0.832 33.395 32.500 0.106 0.000 1.055 122 K HN -0.117 nan 8.250 nan 0.000 0.461 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.117 63.100 0.029 0.000 0.800 123 P CB 0.000 31.709 31.700 0.014 0.000 0.726