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 1nkh_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 0.049 0.000 1.109 1 T CA 0.000 62.124 62.100 0.040 0.000 1.349 1 T CB 0.000 68.889 68.868 0.036 0.000 0.612 2 E N 3.694 123.925 120.200 0.053 0.000 2.029 2 E HA 0.273 4.623 4.350 0.001 0.000 0.276 2 E C 0.431 177.081 176.600 0.083 0.000 1.163 2 E CA -0.097 56.348 56.400 0.076 0.000 0.909 2 E CB 0.567 30.310 29.700 0.071 0.000 1.046 2 E HN 0.458 nan 8.360 nan 0.000 0.406 3 L N 1.827 123.106 121.223 0.093 0.000 2.682 3 L HA 0.367 4.708 4.340 0.001 0.000 0.209 3 L C 1.022 177.919 176.870 0.046 0.000 1.195 3 L CA -0.413 54.453 54.840 0.043 0.000 0.869 3 L CB 0.381 42.437 42.059 -0.005 0.000 1.599 3 L HN 0.478 nan 8.230 nan 0.000 0.518 4 T N -4.320 110.180 114.554 -0.089 0.000 2.901 4 T HA 0.250 4.600 4.350 0.001 0.000 0.293 4 T C 0.463 174.887 174.700 -0.461 0.000 1.084 4 T CA -0.878 61.143 62.100 -0.133 0.000 1.008 4 T CB 1.961 70.816 68.868 -0.022 0.000 1.170 4 T HN 0.579 nan 8.240 nan 0.000 0.509 5 K N -0.254 119.892 120.400 -0.424 0.000 2.032 5 K HA -0.201 4.119 4.320 0.001 0.000 0.218 5 K C 2.024 178.506 176.600 -0.196 0.000 1.054 5 K CA 2.437 58.501 56.287 -0.372 0.000 0.941 5 K CB -0.721 31.801 32.500 0.037 0.000 0.720 5 K HN 0.705 nan 8.250 nan 0.000 0.449 6 c N 0.795 119.361 118.600 -0.058 0.000 2.453 6 c HA -0.019 4.552 4.570 0.001 0.000 0.277 6 c C 2.435 176.625 174.090 0.167 0.000 1.262 6 c CA 0.786 57.157 56.329 0.071 0.000 1.718 6 c CB -0.628 41.965 42.510 0.137 0.000 2.031 6 c HN 0.542 nan 8.230 nan 0.000 0.480 7 K N 0.592 121.020 120.400 0.046 0.000 2.020 7 K HA -0.177 4.143 4.320 0.001 0.000 0.212 7 K C 1.924 178.532 176.600 0.013 0.000 1.050 7 K CA 1.448 57.758 56.287 0.037 0.000 0.929 7 K CB -0.639 31.845 32.500 -0.027 0.000 0.714 7 K HN 0.335 nan 8.250 nan 0.000 0.443 8 V N 1.644 121.488 119.914 -0.116 0.000 2.282 8 V HA -0.294 3.826 4.120 0.001 0.000 0.249 8 V C 2.257 178.302 176.094 -0.081 0.000 1.057 8 V CA 2.112 64.323 62.300 -0.148 0.000 1.032 8 V CB -0.448 31.170 31.823 -0.342 0.000 0.645 8 V HN 0.322 nan 8.190 nan 0.000 0.447 9 S N -1.234 114.415 115.700 -0.084 0.000 2.383 9 S HA -0.252 4.219 4.470 0.001 0.000 0.229 9 S C 1.765 176.279 174.600 -0.144 0.000 1.030 9 S CA 1.887 60.026 58.200 -0.102 0.000 1.002 9 S CB -0.431 62.681 63.200 -0.147 0.000 0.829 9 S HN 0.762 nan 8.310 nan 0.000 0.467 10 H N 1.295 120.347 119.070 -0.030 0.000 2.333 10 H HA 0.211 4.767 4.556 0.001 0.000 0.302 10 H C 2.426 177.740 175.328 -0.024 0.000 1.075 10 H CA 1.223 57.259 56.048 -0.021 0.000 1.348 10 H CB -0.425 29.324 29.762 -0.023 0.000 1.393 10 H HN 0.409 nan 8.280 nan 0.000 0.509 11 A N 0.979 123.849 122.820 0.084 0.000 1.908 11 A HA -0.135 4.186 4.320 0.001 0.000 0.218 11 A C 1.908 179.495 177.584 0.005 0.000 1.181 11 A CA 1.411 53.469 52.037 0.034 0.000 0.627 11 A CB -0.355 18.655 19.000 0.016 0.000 0.818 11 A HN 0.302 nan 8.150 nan 0.000 0.445 12 I N -0.233 120.327 120.570 -0.016 0.000 3.291 12 I HA -0.086 4.084 4.170 0.001 0.000 0.279 12 I C 1.626 177.713 176.117 -0.049 0.000 1.294 12 I CA 0.647 61.922 61.300 -0.042 0.000 1.428 12 I CB -1.032 36.926 38.000 -0.071 0.000 1.070 12 I HN 0.218 nan 8.210 nan 0.000 0.478 13 K N 1.320 121.703 120.400 -0.028 0.000 2.108 13 K HA -0.259 4.061 4.320 0.001 0.000 0.219 13 K C 1.293 177.879 176.600 -0.023 0.000 1.054 13 K CA 1.893 58.167 56.287 -0.021 0.000 0.945 13 K CB -0.693 31.802 32.500 -0.008 0.000 0.728 13 K HN 0.368 nan 8.250 nan 0.000 0.462 14 D N 0.109 120.484 120.400 -0.042 0.000 2.384 14 D HA -0.094 4.547 4.640 0.001 0.000 0.222 14 D C 1.673 177.923 176.300 -0.084 0.000 0.976 14 D CA 0.409 54.374 54.000 -0.058 0.000 0.915 14 D CB -0.098 40.656 40.800 -0.076 0.000 0.896 14 D HN 0.289 nan 8.370 nan 0.000 0.523 15 I N 0.415 120.927 120.570 -0.097 0.000 3.728 15 I HA -0.073 4.098 4.170 0.001 0.000 0.307 15 I C 0.271 176.433 176.117 0.075 0.000 1.276 15 I CA -0.100 61.133 61.300 -0.111 0.000 1.285 15 I CB 0.397 38.215 38.000 -0.303 0.000 1.038 15 I HN -0.272 nan 8.210 nan 0.000 0.445 16 D N 1.106 121.558 120.400 0.086 0.000 2.531 16 D HA 0.037 4.677 4.640 0.001 0.000 0.239 16 D C 1.257 177.656 176.300 0.164 0.000 1.144 16 D CA 1.484 55.574 54.000 0.150 0.000 0.869 16 D CB 0.751 41.605 40.800 0.090 0.000 1.160 16 D HN 0.491 nan 8.370 nan 0.000 0.484 17 G N 3.479 112.386 108.800 0.179 0.000 2.284 17 G HA2 -0.364 3.597 3.960 0.001 0.000 0.261 17 G HA3 -0.364 3.597 3.960 0.001 0.000 0.261 17 G C 0.451 175.446 174.900 0.158 0.000 0.997 17 G CA 0.530 45.710 45.100 0.133 0.000 0.621 17 G HN 0.636 nan 8.290 nan 0.000 0.534 18 Y N 1.515 121.862 120.300 0.078 0.000 2.805 18 Y HA 0.286 4.836 4.550 0.001 0.000 0.331 18 Y C 1.335 177.275 175.900 0.066 0.000 1.241 18 Y CA 1.374 59.512 58.100 0.062 0.000 1.546 18 Y CB 0.347 38.840 38.460 0.055 0.000 1.248 18 Y HN 0.577 nan 8.280 nan 0.000 0.559 19 Q N 4.099 123.628 119.800 -0.452 0.000 2.468 19 Q HA -0.235 4.106 4.340 0.001 0.000 0.256 19 Q C 0.871 176.791 176.000 -0.134 0.000 0.984 19 Q CA 1.736 57.337 55.803 -0.336 0.000 1.110 19 Q CB -1.520 27.019 28.738 -0.332 0.000 1.527 19 Q HN 1.554 nan 8.270 nan 0.000 0.535 20 G N -1.596 107.163 108.800 -0.068 0.000 2.148 20 G HA2 -0.272 3.688 3.960 0.001 0.000 0.254 20 G HA3 -0.272 3.688 3.960 0.001 0.000 0.254 20 G C 0.011 174.893 174.900 -0.029 0.000 0.981 20 G CA 0.118 45.199 45.100 -0.032 0.000 0.670 20 G HN 0.454 nan 8.290 nan 0.000 0.528 21 I N 2.014 122.568 120.570 -0.027 0.000 2.331 21 I HA 0.467 4.638 4.170 0.001 0.000 0.292 21 I C 1.186 177.313 176.117 0.017 0.000 0.998 21 I CA -0.515 60.714 61.300 -0.118 0.000 1.267 21 I CB 0.997 38.775 38.000 -0.369 0.000 1.386 21 I HN 0.356 nan 8.210 nan 0.000 0.476 22 S N 6.111 121.809 115.700 -0.002 0.000 2.686 22 S HA 0.462 4.933 4.470 0.001 0.000 0.270 22 S C 1.058 175.753 174.600 0.159 0.000 1.194 22 S CA -0.694 57.557 58.200 0.085 0.000 0.990 22 S CB 1.231 64.467 63.200 0.059 0.000 1.029 22 S HN 0.551 nan 8.310 nan 0.000 0.560 23 L N 0.195 121.517 121.223 0.165 0.000 2.217 23 L HA 0.021 4.362 4.340 0.001 0.000 0.211 23 L C 2.268 179.237 176.870 0.165 0.000 1.107 23 L CA 0.576 55.534 54.840 0.197 0.000 0.783 23 L CB -0.587 41.539 42.059 0.111 0.000 0.919 23 L HN 0.676 nan 8.230 nan 0.000 0.442 24 L N -0.379 120.918 121.223 0.123 0.000 2.017 24 L HA -0.226 4.114 4.340 0.001 0.000 0.208 24 L C 2.434 179.328 176.870 0.040 0.000 1.073 24 L CA 1.563 56.490 54.840 0.145 0.000 0.745 24 L CB -0.514 41.631 42.059 0.144 0.000 0.894 24 L HN 0.299 nan 8.230 nan 0.000 0.432 25 E N -0.850 119.329 120.200 -0.035 0.000 2.110 25 E HA -0.234 4.116 4.350 0.001 0.000 0.193 25 E C 2.053 178.495 176.600 -0.264 0.000 0.988 25 E CA 1.401 57.704 56.400 -0.161 0.000 0.804 25 E CB -0.161 29.468 29.700 -0.118 0.000 0.745 25 E HN 0.476 nan 8.360 nan 0.000 0.458 26 W N 0.897 122.148 121.300 -0.082 0.000 2.381 26 W HA -0.130 4.530 4.660 0.000 0.000 0.301 26 W C 2.632 179.080 176.519 -0.120 0.000 1.205 26 W CA 0.853 58.121 57.345 -0.128 0.000 1.285 26 W CB -0.118 29.288 29.460 -0.090 0.000 1.133 26 W HN 0.080 nan 8.180 nan 0.000 0.521 27 A N -0.683 122.246 122.820 0.182 0.000 1.908 27 A HA -0.292 4.029 4.320 0.001 0.000 0.218 27 A C 1.892 179.420 177.584 -0.092 0.000 1.181 27 A CA 1.782 53.961 52.037 0.237 0.000 0.627 27 A CB -1.591 17.617 19.000 0.347 0.000 0.818 27 A HN 0.471 nan 8.150 nan 0.000 0.445 28 c N -1.062 117.106 118.600 -0.720 0.000 2.432 28 c HA -0.068 4.502 4.570 0.001 0.000 0.277 28 c C 2.677 176.409 174.090 -0.597 0.000 1.249 28 c CA 1.410 56.735 56.329 -1.673 0.000 1.725 28 c CB -1.369 40.152 42.510 -1.649 0.000 2.028 28 c HN 0.405 nan 8.230 nan 0.000 0.477 29 V N 1.211 120.963 119.914 -0.270 0.000 2.343 29 V HA -0.178 3.943 4.120 0.001 0.000 0.247 29 V C 2.439 178.546 176.094 0.022 0.000 1.051 29 V CA 2.209 64.481 62.300 -0.047 0.000 1.036 29 V CB -0.590 31.173 31.823 -0.100 0.000 0.654 29 V HN 0.609 nan 8.190 nan 0.000 0.451 30 L N -1.426 119.814 121.223 0.028 0.000 2.141 30 L HA -0.135 4.205 4.340 0.001 0.000 0.209 30 L C 2.331 179.063 176.870 -0.229 0.000 1.094 30 L CA 1.445 56.282 54.840 -0.004 0.000 0.763 30 L CB -0.605 41.498 42.059 0.074 0.000 0.908 30 L HN 0.359 nan 8.230 nan 0.000 0.437 31 F N 0.881 120.500 119.950 -0.552 0.000 2.075 31 F HA -0.226 4.301 4.527 0.001 0.000 0.297 31 F C 2.459 177.940 175.800 -0.532 0.000 1.113 31 F CA 1.859 59.310 58.000 -0.915 0.000 1.218 31 F CB -0.301 38.249 39.000 -0.750 0.000 0.984 31 F HN 0.075 nan 8.300 nan 0.000 0.472 32 H N -1.439 117.531 119.070 -0.167 0.000 2.495 32 H HA -0.042 4.514 4.556 0.001 0.000 0.287 32 H C 2.100 177.337 175.328 -0.152 0.000 1.033 32 H CA 1.602 57.566 56.048 -0.139 0.000 1.307 32 H CB -0.249 29.529 29.762 0.028 0.000 1.401 32 H HN 0.226 nan 8.280 nan 0.000 0.555 33 T N -1.034 113.509 114.554 -0.019 0.000 2.809 33 T HA -0.084 4.266 4.350 0.001 0.000 0.260 33 T C 1.885 176.565 174.700 -0.034 0.000 1.039 33 T CA 1.532 63.660 62.100 0.047 0.000 1.141 33 T CB -0.029 68.961 68.868 0.203 0.000 0.869 33 T HN 0.463 nan 8.240 nan 0.000 0.437 34 S N -0.926 114.699 115.700 -0.124 0.000 2.787 34 S HA 0.458 4.929 4.470 0.001 0.000 0.255 34 S C 1.566 176.031 174.600 -0.226 0.000 1.051 34 S CA 0.516 58.645 58.200 -0.119 0.000 1.124 34 S CB 0.517 63.699 63.200 -0.030 0.000 1.104 34 S HN 0.661 nan 8.310 nan 0.000 0.623 35 G N 1.176 109.685 108.800 -0.485 0.000 2.153 35 G HA2 -0.335 3.626 3.960 0.001 0.000 0.252 35 G HA3 -0.335 3.626 3.960 0.001 0.000 0.252 35 G C 0.303 175.044 174.900 -0.265 0.000 0.994 35 G CA 0.206 44.931 45.100 -0.625 0.000 0.698 35 G HN 0.850 nan 8.290 nan 0.000 0.521 36 Y N -1.961 118.279 120.300 -0.099 0.000 4.366 36 Y HA -0.150 4.401 4.550 0.001 0.000 0.236 36 Y C 0.668 176.552 175.900 -0.027 0.000 1.142 36 Y CA 0.388 58.468 58.100 -0.033 0.000 2.024 36 Y CB -2.172 36.315 38.460 0.046 0.000 1.621 36 Y HN 0.524 nan 8.280 nan 0.000 0.694 37 D N 0.453 120.901 120.400 0.079 0.000 2.373 37 D HA 0.330 4.971 4.640 0.001 0.000 0.227 37 D C 1.244 177.578 176.300 0.056 0.000 1.091 37 D CA 0.503 54.537 54.000 0.057 0.000 0.840 37 D CB 1.011 41.823 40.800 0.019 0.000 1.060 37 D HN 0.257 nan 8.370 nan 0.000 0.502 38 T N 0.832 115.424 114.554 0.064 0.000 3.025 38 T HA -0.156 4.194 4.350 0.001 0.000 0.270 38 T C 1.101 175.851 174.700 0.084 0.000 1.126 38 T CA 1.087 63.231 62.100 0.074 0.000 1.105 38 T CB -0.037 68.871 68.868 0.067 0.000 0.884 38 T HN 0.445 nan 8.240 nan 0.000 0.522 39 Q N 0.427 120.266 119.800 0.065 0.000 2.219 39 Q HA 0.526 4.867 4.340 0.001 0.000 0.209 39 Q C 0.610 176.637 176.000 0.045 0.000 0.854 39 Q CA -0.378 55.465 55.803 0.066 0.000 0.960 39 Q CB 0.602 29.370 28.738 0.051 0.000 1.116 39 Q HN 0.650 nan 8.270 nan 0.000 0.500 40 A N 1.061 123.902 122.820 0.036 0.000 2.566 40 A HA 0.221 4.542 4.320 0.001 0.000 0.245 40 A C -0.128 177.435 177.584 -0.035 0.000 1.056 40 A CA 0.338 52.375 52.037 0.000 0.000 0.757 40 A CB 0.263 19.264 19.000 0.002 0.000 0.979 40 A HN 0.121 nan 8.150 nan 0.000 0.508 41 V N 4.372 124.232 119.914 -0.090 0.000 2.482 41 V HA 0.437 4.557 4.120 0.001 0.000 0.295 41 V C -0.530 175.463 176.094 -0.169 0.000 1.026 41 V CA -0.417 61.757 62.300 -0.210 0.000 0.856 41 V CB 1.649 33.344 31.823 -0.215 0.000 1.001 41 V HN 0.678 nan 8.190 nan 0.000 0.424 42 V N 4.635 124.440 119.914 -0.181 0.000 2.531 42 V HA 0.507 4.627 4.120 0.001 0.000 0.301 42 V C -0.182 175.838 176.094 -0.124 0.000 1.034 42 V CA -0.909 61.320 62.300 -0.119 0.000 0.865 42 V CB 2.181 33.959 31.823 -0.076 0.000 0.995 42 V HN 0.807 nan 8.190 nan 0.000 0.424 43 N N 2.876 121.515 118.700 -0.101 0.000 2.513 43 N HA 0.371 5.111 4.740 0.001 0.000 0.274 43 N C -0.845 174.621 175.510 -0.074 0.000 1.189 43 N CA -0.160 52.834 53.050 -0.093 0.000 0.975 43 N CB 1.406 39.844 38.487 -0.081 0.000 1.157 43 N HN 0.722 nan 8.380 nan 0.000 0.465 44 D N 1.018 121.374 120.400 -0.075 0.000 2.319 44 D HA 0.108 4.749 4.640 0.001 0.000 0.237 44 D C -1.031 175.226 176.300 -0.072 0.000 1.353 44 D CA -0.378 53.583 54.000 -0.064 0.000 0.992 44 D CB -0.101 40.665 40.800 -0.056 0.000 1.368 44 D HN 0.341 nan 8.370 nan 0.000 0.564 45 N N 2.632 121.294 118.700 -0.064 0.000 2.650 45 N HA -0.198 4.543 4.740 0.001 0.000 0.272 45 N C 1.051 176.504 175.510 -0.096 0.000 1.058 45 N CA 1.565 54.576 53.050 -0.066 0.000 0.765 45 N CB -1.004 37.453 38.487 -0.051 0.000 0.902 45 N HN 0.903 nan 8.380 nan 0.000 0.551 46 G N -1.784 106.952 108.800 -0.108 0.000 2.184 46 G HA2 -0.335 3.626 3.960 0.001 0.000 0.264 46 G HA3 -0.335 3.626 3.960 0.001 0.000 0.264 46 G C 0.237 174.995 174.900 -0.237 0.000 0.975 46 G CA 1.120 46.129 45.100 -0.152 0.000 0.642 46 G HN 1.370 nan 8.290 nan 0.000 0.536 47 S N -1.407 114.169 115.700 -0.206 0.000 2.751 47 S HA 0.890 5.361 4.470 0.001 0.000 0.310 47 S C -0.547 173.980 174.600 -0.121 0.000 1.128 47 S CA 0.240 58.297 58.200 -0.237 0.000 0.931 47 S CB 2.696 65.756 63.200 -0.234 0.000 1.177 47 S HN 0.724 nan 8.310 nan 0.000 0.530 48 T N 1.329 115.856 114.554 -0.044 0.000 2.916 48 T HA 0.492 4.842 4.350 0.001 0.000 0.298 48 T C -1.402 173.310 174.700 0.020 0.000 1.031 48 T CA -0.699 61.361 62.100 -0.066 0.000 0.993 48 T CB 1.472 70.270 68.868 -0.116 0.000 1.045 48 T HN 0.692 nan 8.240 nan 0.000 0.454 49 E N 1.804 121.951 120.200 -0.088 0.000 2.179 49 E HA 0.493 4.844 4.350 0.001 0.000 0.275 49 E C -1.264 175.289 176.600 -0.079 0.000 0.945 49 E CA -0.828 55.622 56.400 0.083 0.000 0.792 49 E CB 1.676 31.430 29.700 0.090 0.000 1.125 49 E HN 0.508 nan 8.360 nan 0.000 0.397 50 Y N 0.386 120.766 120.300 0.134 0.000 2.468 50 Y HA 0.490 5.041 4.550 0.001 0.000 0.342 50 Y C 0.990 176.980 175.900 0.149 0.000 1.021 50 Y CA -0.114 58.060 58.100 0.123 0.000 1.079 50 Y CB 1.882 40.411 38.460 0.115 0.000 1.226 50 Y HN 0.846 nan 8.280 nan 0.000 0.460 51 G N 1.321 110.277 108.800 0.260 0.000 2.682 51 G HA2 -0.325 3.635 3.960 0.001 0.000 0.256 51 G HA3 -0.325 3.635 3.960 0.001 0.000 0.256 51 G C 0.627 175.630 174.900 0.172 0.000 1.333 51 G CA 0.174 45.398 45.100 0.206 0.000 0.904 51 G HN 0.856 nan 8.290 nan 0.000 0.569 52 L N -1.019 120.283 121.223 0.132 0.000 2.021 52 L HA 0.009 4.350 4.340 0.001 0.000 0.215 52 L C 2.536 179.380 176.870 -0.043 0.000 1.074 52 L CA 3.057 57.898 54.840 0.002 0.000 0.760 52 L CB -0.599 41.398 42.059 -0.103 0.000 0.889 52 L HN 0.530 nan 8.230 nan 0.000 0.433 53 F N -1.018 119.059 119.950 0.212 0.000 2.789 53 F HA 0.120 4.648 4.527 0.001 0.000 0.300 53 F C 0.923 177.021 175.800 0.496 0.000 1.132 53 F CA -0.104 58.135 58.000 0.398 0.000 1.404 53 F CB -0.081 39.128 39.000 0.348 0.000 1.114 53 F HN 0.055 nan 8.300 nan 0.000 0.584 54 Q N 1.084 121.147 119.800 0.439 0.000 2.454 54 Q HA -0.202 4.138 4.340 0.001 0.000 0.341 54 Q C -0.410 175.827 176.000 0.394 0.000 1.437 54 Q CA 0.606 56.607 55.803 0.331 0.000 0.935 54 Q CB -1.864 27.011 28.738 0.228 0.000 1.164 54 Q HN 0.449 nan 8.270 nan 0.000 0.373 55 I N 0.464 121.270 120.570 0.394 0.000 2.416 55 I HA 0.104 4.274 4.170 0.001 0.000 0.288 55 I C 1.106 177.470 176.117 0.412 0.000 1.051 55 I CA -0.048 61.434 61.300 0.304 0.000 1.375 55 I CB 1.321 39.441 38.000 0.200 0.000 1.407 55 I HN 0.141 nan 8.210 nan 0.000 0.516 56 S N 3.811 119.793 115.700 0.470 0.000 2.565 56 S HA 0.044 4.514 4.470 0.001 0.000 0.276 56 S C 0.898 175.758 174.600 0.434 0.000 1.326 56 S CA -0.745 57.729 58.200 0.456 0.000 1.045 56 S CB 0.653 64.135 63.200 0.470 0.000 0.918 56 S HN 0.714 nan 8.310 nan 0.000 0.505 57 D N 3.678 124.293 120.400 0.358 0.000 2.340 57 D HA -0.051 4.590 4.640 0.001 0.000 0.220 57 D C 1.548 178.073 176.300 0.375 0.000 1.039 57 D CA 0.187 54.379 54.000 0.319 0.000 0.866 57 D CB -0.197 40.819 40.800 0.360 0.000 0.913 57 D HN 0.602 nan 8.370 nan 0.000 0.523 58 R N -0.743 119.852 120.500 0.158 0.000 2.115 58 R HA -0.065 4.275 4.340 0.001 0.000 0.230 58 R C 0.538 176.624 176.300 -0.357 0.000 1.111 58 R CA 1.329 57.389 56.100 -0.067 0.000 0.976 58 R CB -0.030 29.948 30.300 -0.538 0.000 0.870 58 R HN 0.202 nan 8.270 nan 0.000 0.445 59 F N -4.211 115.730 119.950 -0.014 0.000 2.897 59 F HA 0.224 4.752 4.527 0.001 0.000 0.364 59 F C 0.668 176.037 175.800 -0.718 0.000 0.940 59 F CA -0.828 56.888 58.000 -0.474 0.000 1.106 59 F CB -0.109 38.376 39.000 -0.858 0.000 1.034 59 F HN -0.057 nan 8.300 nan 0.000 0.583 60 W N 0.555 121.967 121.300 0.186 0.000 2.762 60 W HA 0.342 5.002 4.660 0.000 0.000 0.265 60 W C 0.688 177.217 176.519 0.017 0.000 1.263 60 W CA -0.064 57.322 57.345 0.069 0.000 1.411 60 W CB 0.029 29.493 29.460 0.006 0.000 1.065 60 W HN 0.014 nan 8.180 nan 0.000 0.609 61 c N -0.902 117.789 118.600 0.152 0.000 3.090 61 c HA 0.680 5.251 4.570 0.001 0.000 0.305 61 c C -0.439 173.645 174.090 -0.010 0.000 1.292 61 c CA -1.838 54.516 56.329 0.043 0.000 1.482 61 c CB 1.243 43.749 42.510 -0.006 0.000 1.897 61 c HN 0.109 nan 8.230 nan 0.000 0.469 62 K N 1.724 122.095 120.400 -0.049 0.000 2.234 62 K HA 0.629 4.949 4.320 0.001 0.000 0.282 62 K C 0.027 176.594 176.600 -0.056 0.000 1.039 62 K CA 0.267 56.521 56.287 -0.055 0.000 0.928 62 K CB 0.844 33.307 32.500 -0.061 0.000 1.039 62 K HN 1.089 nan 8.250 nan 0.000 0.470 63 S N 1.859 117.561 115.700 0.005 0.000 2.548 63 S HA 0.212 4.682 4.470 0.001 0.000 0.286 63 S C 0.503 175.145 174.600 0.071 0.000 1.098 63 S CA -0.858 57.359 58.200 0.029 0.000 0.930 63 S CB 1.882 65.145 63.200 0.105 0.000 1.070 63 S HN 0.544 nan 8.310 nan 0.000 0.480 64 S N 1.412 117.150 115.700 0.062 0.000 2.419 64 S HA -0.111 4.359 4.470 0.001 0.000 0.235 64 S C 1.453 176.107 174.600 0.090 0.000 1.019 64 S CA 1.580 59.816 58.200 0.059 0.000 0.982 64 S CB -0.498 62.732 63.200 0.050 0.000 0.789 64 S HN 0.826 nan 8.310 nan 0.000 0.490 65 E N 0.745 121.022 120.200 0.129 0.000 1.984 65 E HA -0.123 4.228 4.350 0.001 0.000 0.203 65 E C 0.697 177.429 176.600 0.219 0.000 0.998 65 E CA 0.972 57.459 56.400 0.144 0.000 0.865 65 E CB -0.191 29.593 29.700 0.140 0.000 0.806 65 E HN 0.695 nan 8.360 nan 0.000 0.504 66 F N 0.127 120.080 119.950 0.005 0.000 2.311 66 F HA 0.422 4.950 4.527 0.001 0.000 0.371 66 F C -2.515 173.272 175.800 -0.021 0.000 1.083 66 F CA -2.828 55.164 58.000 -0.012 0.000 1.113 66 F CB 1.685 40.671 39.000 -0.023 0.000 1.349 66 F HN -0.124 nan 8.300 nan 0.000 0.470 67 P HA -0.201 nan 4.420 nan 0.000 0.225 67 P C 1.214 178.335 177.300 -0.299 0.000 1.148 67 P CA 1.149 64.150 63.100 -0.164 0.000 0.779 67 P CB 0.081 31.736 31.700 -0.074 0.000 0.780 68 E N -0.479 119.461 120.200 -0.435 0.000 2.409 68 E HA -0.068 4.283 4.350 0.001 0.000 0.198 68 E C 0.757 177.032 176.600 -0.542 0.000 1.024 68 E CA 0.348 56.501 56.400 -0.412 0.000 0.861 68 E CB -0.876 28.634 29.700 -0.318 0.000 0.788 68 E HN 0.115 nan 8.360 nan 0.000 0.521 69 S N 1.134 116.304 115.700 -0.882 0.000 2.561 69 S HA -0.100 4.370 4.470 0.001 0.000 0.294 69 S C 0.792 175.221 174.600 -0.286 0.000 1.294 69 S CA -0.082 57.736 58.200 -0.635 0.000 1.055 69 S CB 0.690 63.609 63.200 -0.469 0.000 0.819 69 S HN 0.102 nan 8.310 nan 0.000 0.503 70 E N 3.070 123.168 120.200 -0.171 0.000 2.401 70 E HA -0.127 4.224 4.350 0.001 0.000 0.199 70 E C 0.883 177.401 176.600 -0.136 0.000 1.023 70 E CA 0.657 56.977 56.400 -0.134 0.000 0.859 70 E CB -0.511 29.116 29.700 -0.121 0.000 0.780 70 E HN 0.852 nan 8.360 nan 0.000 0.523 71 N N 0.317 118.939 118.700 -0.131 0.000 2.689 71 N HA -0.265 4.475 4.740 0.001 0.000 0.263 71 N C 0.449 175.920 175.510 -0.066 0.000 0.987 71 N CA -0.104 52.897 53.050 -0.080 0.000 0.782 71 N CB -0.699 37.744 38.487 -0.074 0.000 0.903 71 N HN 0.255 nan 8.380 nan 0.000 0.547 72 I N -0.535 119.966 120.570 -0.115 0.000 2.248 72 I HA -0.348 3.822 4.170 0.001 0.000 0.248 72 I C 2.119 178.271 176.117 0.060 0.000 1.107 72 I CA 1.321 62.573 61.300 -0.079 0.000 1.373 72 I CB -0.288 37.553 38.000 -0.266 0.000 1.055 72 I HN 0.565 nan 8.210 nan 0.000 0.418 73 c N 0.903 119.583 118.600 0.134 0.000 2.500 73 c HA 0.191 4.761 4.570 0.001 0.000 0.273 73 c C 1.754 175.868 174.090 0.039 0.000 1.428 73 c CA 0.427 56.822 56.329 0.110 0.000 1.766 73 c CB -1.469 41.121 42.510 0.133 0.000 1.817 73 c HN 0.780 nan 8.230 nan 0.000 0.543 74 G N 1.939 110.749 108.800 0.017 0.000 2.338 74 G HA2 -0.243 3.718 3.960 0.001 0.000 0.296 74 G HA3 -0.243 3.718 3.960 0.001 0.000 0.296 74 G C -0.211 174.683 174.900 -0.011 0.000 1.040 74 G CA 0.760 45.856 45.100 -0.007 0.000 1.004 74 G HN 0.855 nan 8.290 nan 0.000 0.509 75 I N -3.571 116.993 120.570 -0.010 0.000 2.994 75 I HA 0.824 4.995 4.170 0.001 0.000 0.306 75 I C -0.047 176.047 176.117 -0.039 0.000 1.195 75 I CA -1.207 60.081 61.300 -0.021 0.000 1.001 75 I CB 2.044 40.035 38.000 -0.016 0.000 1.244 75 I HN 0.128 nan 8.210 nan 0.000 0.437 76 S N 2.200 117.870 115.700 -0.049 0.000 2.499 76 S HA 0.205 4.675 4.470 0.001 0.000 0.275 76 S C 1.073 175.594 174.600 -0.132 0.000 1.257 76 S CA -0.598 57.557 58.200 -0.075 0.000 1.050 76 S CB 0.590 63.758 63.200 -0.053 0.000 0.937 76 S HN 0.782 nan 8.310 nan 0.000 0.490 77 c N 3.875 122.329 118.600 -0.243 0.000 2.396 77 c HA -0.112 4.458 4.570 0.001 0.000 0.277 77 c C 2.175 176.016 174.090 -0.415 0.000 1.231 77 c CA 0.701 56.714 56.329 -0.527 0.000 1.775 77 c CB -1.216 40.614 42.510 -1.135 0.000 2.036 77 c HN 0.837 nan 8.230 nan 0.000 0.484 78 D N 0.474 120.745 120.400 -0.214 0.000 2.265 78 D HA -0.109 4.531 4.640 0.001 0.000 0.208 78 D C 1.930 178.231 176.300 0.002 0.000 0.977 78 D CA 1.180 55.158 54.000 -0.036 0.000 0.871 78 D CB -0.346 40.456 40.800 0.003 0.000 0.925 78 D HN 0.394 nan 8.370 nan 0.000 0.485 79 K N -0.070 120.315 120.400 -0.025 0.000 2.555 79 K HA 0.101 4.422 4.320 0.001 0.000 0.193 79 K C 1.287 177.906 176.600 0.031 0.000 1.032 79 K CA 0.109 56.398 56.287 0.004 0.000 1.004 79 K CB -0.014 32.481 32.500 -0.008 0.000 0.804 79 K HN 0.165 nan 8.250 nan 0.000 0.496 80 L N -0.121 121.130 121.223 0.048 0.000 2.700 80 L HA 0.213 4.553 4.340 0.001 0.000 0.234 80 L C 0.567 177.533 176.870 0.160 0.000 1.156 80 L CA 0.052 54.960 54.840 0.113 0.000 0.946 80 L CB 0.252 42.396 42.059 0.142 0.000 1.216 80 L HN 0.015 nan 8.230 nan 0.000 0.493 81 L N -0.323 120.981 121.223 0.136 0.000 2.857 81 L HA 0.210 4.551 4.340 0.001 0.000 0.249 81 L C 0.097 177.022 176.870 0.091 0.000 1.172 81 L CA -0.291 54.632 54.840 0.139 0.000 0.980 81 L CB -0.048 42.111 42.059 0.165 0.000 1.299 81 L HN 0.275 nan 8.230 nan 0.000 0.535 82 D N -2.848 117.597 120.400 0.075 0.000 2.588 82 D HA 0.150 4.791 4.640 0.001 0.000 0.268 82 D C 0.056 176.389 176.300 0.053 0.000 1.176 82 D CA -0.559 53.473 54.000 0.055 0.000 1.080 82 D CB 0.671 41.496 40.800 0.041 0.000 1.186 82 D HN -0.234 nan 8.370 nan 0.000 0.619 83 D N -1.331 119.093 120.400 0.040 0.000 2.340 83 D HA 0.096 4.736 4.640 0.001 0.000 0.217 83 D C -0.484 175.835 176.300 0.032 0.000 1.081 83 D CA 0.099 54.121 54.000 0.037 0.000 0.842 83 D CB 0.083 40.899 40.800 0.028 0.000 0.934 83 D HN 0.369 nan 8.370 nan 0.000 0.511 84 E N 0.748 120.967 120.200 0.031 0.000 2.081 84 E HA 0.127 4.478 4.350 0.001 0.000 0.281 84 E C 0.311 176.930 176.600 0.032 0.000 0.986 84 E CA -0.351 56.063 56.400 0.023 0.000 0.796 84 E CB 1.256 30.965 29.700 0.015 0.000 1.085 84 E HN -0.063 nan 8.360 nan 0.000 0.398 85 L N 3.080 124.324 121.223 0.036 0.000 2.558 85 L HA 0.013 4.353 4.340 0.001 0.000 0.225 85 L C 0.964 177.845 176.870 0.019 0.000 1.128 85 L CA 0.975 55.849 54.840 0.057 0.000 0.868 85 L CB -0.500 41.608 42.059 0.081 0.000 1.006 85 L HN 0.470 nan 8.230 nan 0.000 0.454 86 D N 0.263 120.659 120.400 -0.008 0.000 2.116 86 D HA -0.245 4.396 4.640 0.001 0.000 0.193 86 D C 1.631 177.894 176.300 -0.062 0.000 0.998 86 D CA 1.716 55.692 54.000 -0.040 0.000 0.836 86 D CB -0.065 40.715 40.800 -0.034 0.000 0.951 86 D HN 0.466 nan 8.370 nan 0.000 0.449 87 D N 0.225 120.601 120.400 -0.040 0.000 2.183 87 D HA -0.123 4.518 4.640 0.001 0.000 0.203 87 D C 1.144 177.400 176.300 -0.074 0.000 0.969 87 D CA 0.818 54.787 54.000 -0.051 0.000 0.842 87 D CB -0.604 40.179 40.800 -0.027 0.000 0.957 87 D HN 0.159 nan 8.370 nan 0.000 0.484 88 D N 0.777 121.152 120.400 -0.043 0.000 2.097 88 D HA -0.088 4.552 4.640 0.001 0.000 0.195 88 D C 2.165 178.263 176.300 -0.337 0.000 0.989 88 D CA 0.920 54.889 54.000 -0.052 0.000 0.827 88 D CB -0.253 40.648 40.800 0.168 0.000 0.966 88 D HN 0.265 nan 8.370 nan 0.000 0.456 89 I N 0.852 121.237 120.570 -0.308 0.000 2.226 89 I HA -0.261 3.910 4.170 0.001 0.000 0.245 89 I C 2.382 178.247 176.117 -0.420 0.000 1.100 89 I CA 0.976 61.985 61.300 -0.485 0.000 1.374 89 I CB -0.291 37.552 38.000 -0.260 0.000 1.057 89 I HN -0.014 nan 8.210 nan 0.000 0.413 90 A N -0.271 122.390 122.820 -0.265 0.000 1.902 90 A HA -0.279 4.042 4.320 0.001 0.000 0.217 90 A C 2.530 179.993 177.584 -0.201 0.000 1.181 90 A CA 1.888 53.797 52.037 -0.213 0.000 0.623 90 A CB -1.269 17.651 19.000 -0.134 0.000 0.818 90 A HN 0.608 nan 8.150 nan 0.000 0.443 91 c N -0.773 117.711 118.600 -0.193 0.000 2.446 91 c HA 0.177 4.747 4.570 0.001 0.000 0.277 91 c C 3.154 177.099 174.090 -0.242 0.000 1.275 91 c CA 1.016 57.259 56.329 -0.145 0.000 1.727 91 c CB -1.315 41.142 42.510 -0.089 0.000 2.010 91 c HN 0.673 nan 8.230 nan 0.000 0.486 92 A N 0.301 122.872 122.820 -0.415 0.000 1.940 92 A HA -0.199 4.122 4.320 0.001 0.000 0.219 92 A C 2.241 179.722 177.584 -0.173 0.000 1.176 92 A CA 1.855 53.652 52.037 -0.400 0.000 0.631 92 A CB -0.610 17.676 19.000 -1.189 0.000 0.814 92 A HN 0.761 nan 8.150 nan 0.000 0.446 93 K N -0.326 119.926 120.400 -0.246 0.000 2.057 93 K HA -0.143 4.178 4.320 0.001 0.000 0.207 93 K C 2.100 178.739 176.600 0.065 0.000 1.049 93 K CA 1.638 57.849 56.287 -0.126 0.000 0.931 93 K CB -0.166 32.085 32.500 -0.415 0.000 0.714 93 K HN 0.446 nan 8.250 nan 0.000 0.440 94 K N 0.739 121.132 120.400 -0.012 0.000 2.026 94 K HA -0.079 4.241 4.320 0.001 0.000 0.208 94 K C 2.114 178.724 176.600 0.017 0.000 1.048 94 K CA 1.188 57.516 56.287 0.068 0.000 0.929 94 K CB -0.132 32.440 32.500 0.121 0.000 0.713 94 K HN 0.107 nan 8.250 nan 0.000 0.439 95 I N 1.310 121.724 120.570 -0.260 0.000 2.208 95 I HA -0.328 3.843 4.170 0.001 0.000 0.245 95 I C 2.296 178.349 176.117 -0.106 0.000 1.097 95 I CA 1.309 62.242 61.300 -0.612 0.000 1.363 95 I CB -0.355 37.010 38.000 -1.059 0.000 1.051 95 I HN 0.178 nan 8.210 nan 0.000 0.413 96 L N 0.508 121.819 121.223 0.146 0.000 2.046 96 L HA -0.214 4.127 4.340 0.001 0.000 0.208 96 L C 2.809 179.755 176.870 0.127 0.000 1.077 96 L CA 1.491 56.475 54.840 0.239 0.000 0.747 96 L CB -0.574 41.698 42.059 0.355 0.000 0.896 96 L HN 0.260 nan 8.230 nan 0.000 0.432 97 A N -0.479 122.433 122.820 0.153 0.000 1.968 97 A HA -0.082 4.238 4.320 0.001 0.000 0.217 97 A C 2.098 179.733 177.584 0.086 0.000 1.169 97 A CA 1.197 53.293 52.037 0.099 0.000 0.638 97 A CB -0.314 18.785 19.000 0.166 0.000 0.812 97 A HN 0.381 nan 8.150 nan 0.000 0.446 98 I N -1.733 118.906 120.570 0.115 0.000 2.499 98 I HA -0.006 4.165 4.170 0.001 0.000 0.243 98 I C 2.373 178.564 176.117 0.124 0.000 1.085 98 I CA 1.278 62.661 61.300 0.138 0.000 1.422 98 I CB -0.043 38.109 38.000 0.254 0.000 1.165 98 I HN 0.246 nan 8.210 nan 0.000 0.440 99 K N 0.640 121.114 120.400 0.125 0.000 2.308 99 K HA 0.229 4.549 4.320 0.001 0.000 0.197 99 K C 0.673 177.330 176.600 0.096 0.000 1.049 99 K CA 0.816 57.172 56.287 0.116 0.000 0.991 99 K CB 0.580 33.169 32.500 0.149 0.000 0.836 99 K HN 0.388 nan 8.250 nan 0.000 0.500 100 G N 0.912 109.770 108.800 0.098 0.000 2.710 100 G HA2 -0.245 3.715 3.960 0.001 0.000 0.668 100 G HA3 -0.245 3.715 3.960 0.001 0.000 0.668 100 G C 0.170 175.190 174.900 0.199 0.000 1.320 100 G CA -0.245 44.920 45.100 0.108 0.000 0.860 100 G HN 0.140 nan 8.290 nan 0.000 0.538 101 I N 0.114 120.759 120.570 0.126 0.000 2.423 101 I HA -0.016 4.154 4.170 0.001 0.000 0.254 101 I C 1.852 178.104 176.117 0.225 0.000 1.151 101 I CA 2.206 63.572 61.300 0.110 0.000 1.421 101 I CB -0.123 37.619 38.000 -0.431 0.000 1.079 101 I HN 0.476 nan 8.210 nan 0.000 0.431 102 D N -0.874 119.622 120.400 0.160 0.000 2.371 102 D HA -0.179 4.461 4.640 0.001 0.000 0.234 102 D C 1.620 177.988 176.300 0.112 0.000 1.049 102 D CA 0.447 54.541 54.000 0.158 0.000 0.907 102 D CB -0.191 40.679 40.800 0.118 0.000 0.891 102 D HN 0.512 nan 8.370 nan 0.000 0.531 103 Y N 0.399 120.688 120.300 -0.019 0.000 2.200 103 Y HA -0.130 4.420 4.550 0.001 0.000 0.290 103 Y C 0.620 176.335 175.900 -0.309 0.000 1.137 103 Y CA 0.846 58.772 58.100 -0.290 0.000 1.163 103 Y CB -0.016 37.985 38.460 -0.766 0.000 0.988 103 Y HN -0.066 nan 8.280 nan 0.000 0.518 104 W N 3.518 124.851 121.300 0.055 0.000 2.585 104 W HA 0.139 4.800 4.660 0.000 0.000 0.337 104 W C 0.797 177.318 176.519 0.004 0.000 1.226 104 W CA -0.405 56.956 57.345 0.027 0.000 1.463 104 W CB 0.499 30.055 29.460 0.159 0.000 1.458 104 W HN 0.242 nan 8.180 nan 0.000 0.458 105 K N 2.233 122.656 120.400 0.038 0.000 2.362 105 K HA -0.073 4.247 4.320 0.001 0.000 0.200 105 K C 1.992 178.636 176.600 0.073 0.000 1.046 105 K CA 0.905 57.214 56.287 0.036 0.000 0.952 105 K CB 0.199 32.676 32.500 -0.038 0.000 0.753 105 K HN 0.374 nan 8.250 nan 0.000 0.466 106 A N 0.445 123.338 122.820 0.121 0.000 2.067 106 A HA -0.133 4.188 4.320 0.001 0.000 0.217 106 A C 1.809 179.427 177.584 0.056 0.000 1.156 106 A CA 0.595 52.674 52.037 0.070 0.000 0.683 106 A CB -0.441 18.634 19.000 0.125 0.000 0.808 106 A HN 0.331 nan 8.150 nan 0.000 0.455 107 Y N 0.959 121.260 120.300 0.001 0.000 2.014 107 Y HA -0.271 4.280 4.550 0.001 0.000 0.270 107 Y C 2.344 178.204 175.900 -0.066 0.000 1.145 107 Y CA 2.399 60.463 58.100 -0.060 0.000 1.106 107 Y CB -0.360 38.073 38.460 -0.044 0.000 0.968 107 Y HN 0.210 nan 8.280 nan 0.000 0.484 108 K N -0.404 119.926 120.400 -0.116 0.000 1.991 108 K HA -0.170 4.151 4.320 0.001 0.000 0.212 108 K C -0.337 176.149 176.600 -0.191 0.000 1.049 108 K CA 2.064 58.230 56.287 -0.203 0.000 0.932 108 K CB -1.444 31.034 32.500 -0.037 0.000 0.717 108 K HN 0.367 nan 8.250 nan 0.000 0.441 109 P HA -0.096 nan 4.420 nan 0.000 0.222 109 P C 1.029 178.242 177.300 -0.144 0.000 1.153 109 P CA 1.335 64.367 63.100 -0.114 0.000 0.798 109 P CB 0.184 31.834 31.700 -0.083 0.000 0.796 110 M N -1.784 117.703 119.600 -0.189 0.000 2.449 110 M HA 0.127 4.607 4.480 0.001 0.000 0.262 110 M C 1.076 177.296 176.300 -0.133 0.000 1.152 110 M CA 0.469 55.641 55.300 -0.214 0.000 1.104 110 M CB -0.705 31.598 32.600 -0.495 0.000 1.416 110 M HN -0.050 nan 8.290 nan 0.000 0.519 111 c N 0.127 118.590 118.600 -0.229 0.000 2.849 111 c HA 0.321 4.891 4.570 0.001 0.000 0.271 111 c C 1.851 175.717 174.090 -0.374 0.000 1.519 111 c CA -0.257 55.910 56.329 -0.270 0.000 1.783 111 c CB -1.079 41.250 42.510 -0.302 0.000 2.869 111 c HN 0.371 nan 8.230 nan 0.000 0.527 112 S N 1.542 117.061 115.700 -0.302 0.000 2.575 112 S HA 0.073 4.543 4.470 0.001 0.000 0.215 112 S C 0.531 175.057 174.600 -0.123 0.000 0.966 112 S CA 0.188 58.227 58.200 -0.268 0.000 0.911 112 S CB -0.072 62.994 63.200 -0.225 0.000 0.780 112 S HN 0.933 nan 8.310 nan 0.000 0.514 113 E N -0.345 119.820 120.200 -0.059 0.000 2.439 113 E HA 0.419 4.769 4.350 0.001 0.000 0.279 113 E C -1.485 175.156 176.600 0.068 0.000 1.077 113 E CA -1.272 55.127 56.400 -0.001 0.000 0.849 113 E CB 0.366 30.061 29.700 -0.009 0.000 1.408 113 E HN -0.134 nan 8.360 nan 0.000 0.457 114 K N 0.938 121.377 120.400 0.066 0.000 4.007 114 K HA -0.191 4.130 4.320 0.001 0.000 0.279 114 K C 0.335 177.054 176.600 0.198 0.000 0.919 114 K CA 0.593 56.931 56.287 0.086 0.000 0.800 114 K CB -1.462 31.076 32.500 0.063 0.000 1.572 114 K HN 0.526 nan 8.250 nan 0.000 0.443 115 L N -0.159 121.180 121.223 0.193 0.000 2.408 115 L HA -0.040 4.300 4.340 0.001 0.000 0.215 115 L C 2.314 179.335 176.870 0.251 0.000 1.081 115 L CA 0.205 55.243 54.840 0.330 0.000 0.840 115 L CB -0.085 42.083 42.059 0.182 0.000 1.002 115 L HN 0.289 nan 8.230 nan 0.000 0.468 116 E N 1.438 121.703 120.200 0.109 0.000 2.114 116 E HA -0.308 4.042 4.350 0.001 0.000 0.199 116 E C 2.135 178.734 176.600 -0.001 0.000 1.008 116 E CA 1.941 58.371 56.400 0.050 0.000 0.810 116 E CB -0.138 29.571 29.700 0.014 0.000 0.739 116 E HN 0.600 nan 8.360 nan 0.000 0.456 117 Q N -1.251 118.486 119.800 -0.105 0.000 2.291 117 Q HA -0.171 4.169 4.340 0.001 0.000 0.206 117 Q C 1.484 177.269 176.000 -0.358 0.000 0.976 117 Q CA 1.443 57.074 55.803 -0.287 0.000 0.875 117 Q CB -0.687 27.770 28.738 -0.469 0.000 0.927 117 Q HN 0.425 nan 8.270 nan 0.000 0.450 118 W N 1.702 123.004 121.300 0.004 0.000 3.047 118 W HA 0.187 4.848 4.660 0.000 0.000 0.250 118 W C 0.938 177.471 176.519 0.023 0.000 1.314 118 W CA -0.635 56.724 57.345 0.023 0.000 1.540 118 W CB 0.366 29.856 29.460 0.051 0.000 1.127 118 W HN 0.034 nan 8.180 nan 0.000 0.679 119 R N 1.220 121.814 120.500 0.158 0.000 2.590 119 R HA 0.149 4.489 4.340 0.001 0.000 0.274 119 R C -0.067 176.268 176.300 0.058 0.000 1.061 119 R CA -0.411 55.748 56.100 0.099 0.000 1.081 119 R CB 0.507 30.841 30.300 0.057 0.000 0.984 119 R HN 0.019 nan 8.270 nan 0.000 0.448 120 c N 5.197 123.819 118.600 0.037 0.000 2.555 120 c HA 0.189 4.759 4.570 0.001 0.000 0.385 120 c C 0.798 174.899 174.090 0.019 0.000 1.296 120 c CA -0.557 55.785 56.329 0.021 0.000 1.757 120 c CB -0.190 42.311 42.510 -0.014 0.000 2.445 120 c HN 0.851 nan 8.230 nan 0.000 0.571 121 E N 3.256 123.468 120.200 0.019 0.000 2.445 121 E HA 0.129 4.480 4.350 0.001 0.000 0.189 121 E C 0.208 176.824 176.600 0.027 0.000 1.069 121 E CA 0.331 56.740 56.400 0.015 0.000 0.871 121 E CB 0.010 29.710 29.700 -0.001 0.000 0.991 121 E HN 0.582 nan 8.360 nan 0.000 0.481 122 K N 1.273 121.705 120.400 0.052 0.000 2.207 122 K HA 0.449 4.770 4.320 0.001 0.000 0.255 122 K C -2.172 174.492 176.600 0.107 0.000 0.941 122 K CA -2.056 54.271 56.287 0.067 0.000 0.825 122 K CB 1.411 33.955 32.500 0.073 0.000 1.119 122 K HN -0.126 nan 8.250 nan 0.000 0.430 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.166 63.100 0.110 0.000 0.800 123 P CB 0.000 31.735 31.700 0.059 0.000 0.726