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 1wkw_1_A DATA FIRST_RESID 27 DATA SEQUENCE EVANPEHYIK HPLQNRWALW FFKNDKSKTW QANLRLISKF DTVEDFWALY DATA SEQUENCE NHIQLSSNLM PGCDYSLFKD GIEPMWEDEK NKRGGRWLIT LNKQQRRSDL DATA SEQUENCE DRFWLETLLC LIGESFDDYS DDVCGAVVNV RAKGDKIAIW TTECENREAV DATA SEQUENCE THIGRVYKER LGLPPKIVIG YQSHADTATK SGSTTKNRFV V 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 27 E HA 0.000 nan 4.350 nan 0.000 0.291 27 E C 0.000 176.604 176.600 0.007 0.000 1.382 27 E CA 0.000 56.404 56.400 0.007 0.000 0.976 27 E CB 0.000 29.705 29.700 0.008 0.000 0.812 28 V N -0.178 119.745 119.914 0.014 0.000 3.302 28 V HA 0.971 5.091 4.120 0.000 0.000 0.316 28 V C 0.389 176.502 176.094 0.032 0.000 1.111 28 V CA -0.063 62.248 62.300 0.020 0.000 1.029 28 V CB 1.128 32.975 31.823 0.039 0.000 1.170 28 V HN 0.804 nan 8.190 nan 0.000 0.452 29 A N 0.717 123.561 122.820 0.040 0.000 2.296 29 A HA 0.409 4.729 4.320 0.000 0.000 0.264 29 A C 0.217 177.912 177.584 0.186 0.000 1.097 29 A CA -0.285 51.801 52.037 0.081 0.000 0.811 29 A CB -0.275 18.704 19.000 -0.036 0.000 1.072 29 A HN 1.048 nan 8.150 nan 0.000 0.495 30 N N 0.727 119.510 118.700 0.139 0.000 2.422 30 N HA 0.259 4.999 4.740 0.000 0.000 0.264 30 N C -1.462 174.020 175.510 -0.047 0.000 1.063 30 N CA -1.803 51.207 53.050 -0.066 0.000 0.959 30 N CB 1.226 39.427 38.487 -0.476 0.000 1.087 30 N HN 0.342 nan 8.380 nan 0.000 0.483 31 P HA -0.251 nan 4.420 nan 0.000 0.214 31 P C 0.874 177.925 177.300 -0.415 0.000 1.169 31 P CA 1.438 64.258 63.100 -0.468 0.000 0.908 31 P CB 0.192 31.719 31.700 -0.289 0.000 0.791 32 E N -0.087 119.969 120.200 -0.240 0.000 2.273 32 E HA -0.232 4.118 4.350 0.000 0.000 0.198 32 E C 1.943 178.573 176.600 0.050 0.000 1.002 32 E CA 1.540 57.874 56.400 -0.109 0.000 0.828 32 E CB -1.084 28.602 29.700 -0.023 0.000 0.747 32 E HN 0.505 nan 8.360 nan 0.000 0.491 33 H N -2.402 116.642 119.070 -0.043 0.000 2.403 33 H HA -0.041 4.515 4.556 0.000 0.000 0.298 33 H C 1.165 176.551 175.328 0.096 0.000 1.059 33 H CA 1.318 57.400 56.048 0.058 0.000 1.363 33 H CB 0.103 29.949 29.762 0.140 0.000 1.410 33 H HN 0.464 nan 8.280 nan 0.000 0.528 34 Y N -0.243 120.123 120.300 0.110 0.000 2.441 34 Y HA 0.233 4.783 4.550 -0.000 0.000 0.266 34 Y C 0.445 176.352 175.900 0.011 0.000 1.093 34 Y CA -0.951 57.181 58.100 0.054 0.000 1.246 34 Y CB -0.119 38.373 38.460 0.052 0.000 1.262 34 Y HN -0.041 nan 8.280 nan 0.000 0.518 35 I N 1.054 121.211 120.570 -0.689 0.000 2.519 35 I HA 0.345 4.515 4.170 0.000 0.000 0.287 35 I C 0.027 175.973 176.117 -0.285 0.000 1.047 35 I CA -0.728 60.311 61.300 -0.435 0.000 1.381 35 I CB 1.054 38.745 38.000 -0.516 0.000 1.417 35 I HN 0.005 nan 8.210 nan 0.000 0.540 36 K N 3.563 123.875 120.400 -0.148 0.000 2.180 36 K HA 0.178 4.498 4.320 0.000 0.000 0.251 36 K C -0.722 175.767 176.600 -0.186 0.000 1.014 36 K CA -0.316 55.916 56.287 -0.093 0.000 0.913 36 K CB 0.209 32.735 32.500 0.043 0.000 1.008 36 K HN 0.658 nan 8.250 nan 0.000 0.490 37 H N 2.395 121.492 119.070 0.044 0.000 2.969 37 H HA 0.111 4.667 4.556 0.000 0.000 0.269 37 H C -2.061 173.302 175.328 0.059 0.000 1.223 37 H CA -1.628 54.444 56.048 0.041 0.000 1.400 37 H CB -0.117 29.674 29.762 0.049 0.000 1.500 37 H HN 0.291 nan 8.280 nan 0.000 0.486 38 P HA -0.021 nan 4.420 nan 0.000 0.268 38 P C -0.343 177.026 177.300 0.115 0.000 1.205 38 P CA 0.046 63.204 63.100 0.097 0.000 0.771 38 P CB 1.432 33.160 31.700 0.048 0.000 0.858 39 L N 1.652 122.958 121.223 0.138 0.000 2.365 39 L HA 0.259 4.599 4.340 0.000 0.000 0.267 39 L C 2.255 179.199 176.870 0.123 0.000 1.033 39 L CA -0.645 54.285 54.840 0.148 0.000 0.802 39 L CB 0.553 42.758 42.059 0.242 0.000 1.267 39 L HN 0.302 nan 8.230 nan 0.000 0.457 40 Q N 1.293 121.171 119.800 0.129 0.000 2.002 40 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 40 Q C -0.214 175.812 176.000 0.044 0.000 0.988 40 Q CA 1.883 57.737 55.803 0.085 0.000 0.843 40 Q CB 0.097 28.895 28.738 0.100 0.000 0.908 40 Q HN 0.700 nan 8.270 nan 0.000 0.420 41 N N -0.922 117.809 118.700 0.051 0.000 2.381 41 N HA 0.358 5.098 4.740 0.000 0.000 0.294 41 N C -1.440 173.926 175.510 -0.241 0.000 1.216 41 N CA -0.794 52.143 53.050 -0.189 0.000 0.803 41 N CB 1.313 39.495 38.487 -0.509 0.000 1.372 41 N HN 0.114 nan 8.380 nan 0.000 0.500 42 R N 0.335 120.639 120.500 -0.327 0.000 2.357 42 R HA 0.396 4.736 4.340 0.000 0.000 0.296 42 R C -1.343 174.625 176.300 -0.553 0.000 1.052 42 R CA -0.326 55.608 56.100 -0.277 0.000 0.988 42 R CB 0.477 30.678 30.300 -0.165 0.000 1.025 42 R HN 0.529 nan 8.270 nan 0.000 0.469 43 W N 2.589 123.541 121.300 -0.581 0.000 2.647 43 W HA 0.676 5.337 4.660 0.000 0.000 0.353 43 W C -0.624 175.642 176.519 -0.423 0.000 1.080 43 W CA -0.698 56.338 57.345 -0.515 0.000 1.208 43 W CB 1.896 30.966 29.460 -0.650 0.000 1.396 43 W HN 0.681 nan 8.180 nan 0.000 0.573 44 A N 2.194 125.103 122.820 0.149 0.000 2.356 44 A HA 0.740 5.060 4.320 0.000 0.000 0.310 44 A C -1.985 175.783 177.584 0.305 0.000 1.075 44 A CA -0.766 51.352 52.037 0.135 0.000 0.746 44 A CB 1.112 20.183 19.000 0.118 0.000 1.221 44 A HN 0.658 nan 8.150 nan 0.000 0.443 45 L N 2.375 123.716 121.223 0.196 0.000 2.272 45 L HA 0.795 5.135 4.340 0.000 0.000 0.289 45 L C -1.440 175.526 176.870 0.159 0.000 1.032 45 L CA -0.189 54.840 54.840 0.314 0.000 0.810 45 L CB 0.354 42.593 42.059 0.300 0.000 1.205 45 L HN 0.693 nan 8.230 nan 0.000 0.422 46 W N 4.767 126.233 121.300 0.277 0.000 2.627 46 W HA 0.543 5.203 4.660 0.000 0.000 0.339 46 W C -0.887 175.824 176.519 0.319 0.000 1.058 46 W CA -0.393 57.085 57.345 0.222 0.000 1.223 46 W CB 1.325 30.841 29.460 0.093 0.000 1.389 46 W HN 0.349 nan 8.180 nan 0.000 0.541 47 F N 3.409 123.571 119.950 0.353 0.000 2.520 47 F HA 0.616 5.143 4.527 0.000 0.000 0.322 47 F C -1.523 174.365 175.800 0.148 0.000 1.103 47 F CA -1.832 56.312 58.000 0.239 0.000 0.926 47 F CB 0.944 40.035 39.000 0.152 0.000 1.154 47 F HN 0.187 nan 8.300 nan 0.000 0.453 48 F N 6.052 125.361 119.950 -1.067 0.000 2.495 48 F HA 0.624 5.151 4.527 0.000 0.000 0.327 48 F C -1.404 173.765 175.800 -1.051 0.000 1.103 48 F CA -0.685 56.823 58.000 -0.820 0.000 0.949 48 F CB 1.261 39.908 39.000 -0.588 0.000 1.142 48 F HN 0.440 nan 8.300 nan 0.000 0.457 49 K N 4.722 124.336 120.400 -1.310 0.000 2.507 49 K HA 0.316 4.636 4.320 0.000 0.000 0.252 49 K C -1.194 174.831 176.600 -0.958 0.000 0.943 49 K CA -0.637 55.201 56.287 -0.749 0.000 0.808 49 K CB 0.959 33.355 32.500 -0.173 0.000 1.142 49 K HN 0.689 nan 8.250 nan 0.000 0.426 50 N N 1.881 120.269 118.700 -0.519 0.000 2.415 50 N HA 0.092 4.832 4.740 0.000 0.000 0.248 50 N C -0.234 175.163 175.510 -0.188 0.000 1.271 50 N CA 0.597 53.488 53.050 -0.264 0.000 0.913 50 N CB 0.797 39.315 38.487 0.052 0.000 1.129 50 N HN 0.808 nan 8.380 nan 0.000 0.444 51 D N 0.244 120.584 120.400 -0.101 0.000 2.319 51 D HA -0.039 4.601 4.640 0.000 0.000 0.406 51 D C -0.647 175.648 176.300 -0.010 0.000 1.087 51 D CA 0.032 53.993 54.000 -0.065 0.000 0.945 51 D CB 0.022 40.763 40.800 -0.097 0.000 1.430 51 D HN 0.641 nan 8.370 nan 0.000 0.487 52 K N 0.568 120.985 120.400 0.029 0.000 3.034 52 K HA -0.160 4.160 4.320 0.000 0.000 0.255 52 K C -0.425 176.198 176.600 0.038 0.000 0.903 52 K CA 1.020 57.341 56.287 0.056 0.000 0.667 52 K CB -1.405 31.128 32.500 0.054 0.000 1.335 52 K HN 0.085 nan 8.250 nan 0.000 0.479 53 S N -0.875 114.840 115.700 0.027 0.000 2.952 53 S HA 0.143 4.613 4.470 0.000 0.000 0.238 53 S C -0.754 173.855 174.600 0.015 0.000 0.780 53 S CA -0.767 57.445 58.200 0.020 0.000 1.150 53 S CB 0.608 63.813 63.200 0.008 0.000 1.320 53 S HN 0.159 nan 8.310 nan 0.000 0.540 54 K N 1.073 121.488 120.400 0.025 0.000 2.568 54 K HA 0.371 4.691 4.320 0.000 0.000 0.273 54 K C -0.774 175.861 176.600 0.059 0.000 0.951 54 K CA -0.514 55.785 56.287 0.021 0.000 0.854 54 K CB 1.235 33.724 32.500 -0.019 0.000 1.424 54 K HN 0.033 nan 8.250 nan 0.000 0.427 55 T N 1.322 115.917 114.554 0.067 0.000 2.946 55 T HA -0.064 4.286 4.350 0.000 0.000 0.311 55 T C 1.114 175.917 174.700 0.171 0.000 1.063 55 T CA 0.379 62.551 62.100 0.120 0.000 1.139 55 T CB 0.205 69.134 68.868 0.102 0.000 0.994 55 T HN 0.636 nan 8.240 nan 0.000 0.547 56 W N 2.493 123.828 121.300 0.059 0.000 2.321 56 W HA -0.224 4.436 4.660 0.000 0.000 0.306 56 W C 2.478 179.068 176.519 0.119 0.000 1.217 56 W CA 1.419 58.833 57.345 0.116 0.000 1.257 56 W CB -0.170 29.293 29.460 0.004 0.000 1.145 56 W HN 0.811 nan 8.180 nan 0.000 0.509 57 Q N -0.246 119.688 119.800 0.223 0.000 2.181 57 Q HA -0.193 4.147 4.340 0.000 0.000 0.205 57 Q C 2.259 178.199 176.000 -0.100 0.000 0.980 57 Q CA 1.963 57.772 55.803 0.010 0.000 0.862 57 Q CB -0.488 28.330 28.738 0.134 0.000 0.905 57 Q HN 0.338 nan 8.270 nan 0.000 0.429 58 A N 0.255 123.046 122.820 -0.048 0.000 2.119 58 A HA -0.078 4.242 4.320 0.000 0.000 0.217 58 A C 1.319 178.821 177.584 -0.137 0.000 1.153 58 A CA 0.917 52.917 52.037 -0.061 0.000 0.692 58 A CB -0.062 18.922 19.000 -0.025 0.000 0.799 58 A HN 0.336 nan 8.150 nan 0.000 0.458 59 N N -0.677 117.873 118.700 -0.249 0.000 2.280 59 N HA 0.102 4.843 4.740 0.000 0.000 0.192 59 N C -0.276 174.952 175.510 -0.469 0.000 1.109 59 N CA 0.050 52.827 53.050 -0.456 0.000 0.855 59 N CB 0.283 38.282 38.487 -0.815 0.000 0.974 59 N HN 0.406 nan 8.380 nan 0.000 0.482 60 L N 1.947 122.996 121.223 -0.289 0.000 2.264 60 L HA 0.386 4.726 4.340 0.000 0.000 0.289 60 L C -0.575 176.331 176.870 0.059 0.000 1.044 60 L CA -0.131 54.613 54.840 -0.161 0.000 0.807 60 L CB 0.463 42.280 42.059 -0.402 0.000 1.192 60 L HN -0.167 nan 8.230 nan 0.000 0.425 61 R N 4.303 124.922 120.500 0.197 0.000 2.686 61 R HA 0.477 4.817 4.340 0.000 0.000 0.283 61 R C -1.304 175.137 176.300 0.235 0.000 0.978 61 R CA -1.019 55.214 56.100 0.221 0.000 0.897 61 R CB 1.831 32.206 30.300 0.126 0.000 1.192 61 R HN 0.640 nan 8.270 nan 0.000 0.457 62 L N 2.881 124.056 121.223 -0.080 0.000 2.397 62 L HA 0.313 4.653 4.340 0.000 0.000 0.271 62 L C 0.681 177.410 176.870 -0.235 0.000 1.148 62 L CA 0.567 55.051 54.840 -0.592 0.000 0.825 62 L CB 0.440 41.931 42.059 -0.947 0.000 1.117 62 L HN 0.729 nan 8.230 nan 0.000 0.456 63 I N 1.413 121.870 120.570 -0.189 0.000 3.098 63 I HA 0.211 4.381 4.170 0.000 0.000 0.241 63 I C 0.552 176.639 176.117 -0.049 0.000 1.081 63 I CA 0.796 62.075 61.300 -0.035 0.000 1.487 63 I CB 0.072 38.115 38.000 0.072 0.000 1.366 63 I HN 0.809 nan 8.210 nan 0.000 0.463 64 S N -0.473 115.206 115.700 -0.034 0.000 2.655 64 S HA 0.511 4.981 4.470 0.000 0.000 0.266 64 S C -1.205 173.431 174.600 0.060 0.000 1.149 64 S CA -1.015 57.192 58.200 0.013 0.000 0.818 64 S CB 2.389 65.644 63.200 0.091 0.000 1.130 64 S HN 0.066 nan 8.310 nan 0.000 0.476 65 K N -0.294 120.166 120.400 0.100 0.000 2.349 65 K HA 0.905 5.225 4.320 0.000 0.000 0.243 65 K C -1.537 175.230 176.600 0.277 0.000 1.058 65 K CA -0.813 55.535 56.287 0.101 0.000 0.871 65 K CB 1.524 34.017 32.500 -0.013 0.000 1.337 65 K HN 0.842 nan 8.250 nan 0.000 0.469 66 F N -0.782 119.254 119.950 0.144 0.000 2.740 66 F HA 0.272 4.799 4.527 0.000 0.000 0.312 66 F C -1.788 174.124 175.800 0.187 0.000 1.121 66 F CA -1.223 56.868 58.000 0.152 0.000 0.977 66 F CB 0.886 39.987 39.000 0.168 0.000 1.265 66 F HN 0.517 nan 8.300 nan 0.000 0.443 67 D N -0.058 120.541 120.400 0.331 0.000 2.837 67 D HA 0.352 4.992 4.640 0.000 0.000 0.340 67 D C -0.473 175.995 176.300 0.282 0.000 1.451 67 D CA 0.246 54.393 54.000 0.244 0.000 0.798 67 D CB 0.442 41.303 40.800 0.102 0.000 1.169 67 D HN 0.930 nan 8.370 nan 0.000 0.449 68 T N -4.137 110.650 114.554 0.388 0.000 2.868 68 T HA 0.375 4.725 4.350 0.000 0.000 0.306 68 T C 0.938 175.798 174.700 0.266 0.000 1.224 68 T CA -0.582 61.682 62.100 0.273 0.000 1.012 68 T CB 1.423 70.417 68.868 0.210 0.000 1.221 68 T HN -0.234 nan 8.240 nan 0.000 0.499 69 V N 1.336 121.374 119.914 0.206 0.000 2.295 69 V HA -0.124 3.996 4.120 0.000 0.000 0.246 69 V C 2.645 178.883 176.094 0.240 0.000 1.049 69 V CA 2.213 64.601 62.300 0.147 0.000 1.024 69 V CB -1.078 30.830 31.823 0.141 0.000 0.648 69 V HN 0.934 nan 8.190 nan 0.000 0.447 70 E N 0.413 120.773 120.200 0.268 0.000 2.058 70 E HA -0.203 4.147 4.350 0.000 0.000 0.194 70 E C 1.987 178.696 176.600 0.183 0.000 0.997 70 E CA 1.515 58.072 56.400 0.263 0.000 0.801 70 E CB -0.454 29.373 29.700 0.212 0.000 0.746 70 E HN 0.575 nan 8.360 nan 0.000 0.450 71 D N -0.423 120.064 120.400 0.145 0.000 2.218 71 D HA -0.137 4.503 4.640 0.000 0.000 0.204 71 D C 1.685 177.896 176.300 -0.148 0.000 0.976 71 D CA 0.540 54.591 54.000 0.085 0.000 0.853 71 D CB -0.213 40.708 40.800 0.201 0.000 0.939 71 D HN 0.165 nan 8.370 nan 0.000 0.481 72 F N 0.084 119.737 119.950 -0.495 0.000 2.075 72 F HA -0.154 4.373 4.527 -0.000 0.000 0.297 72 F C 2.028 177.488 175.800 -0.566 0.000 1.113 72 F CA 1.411 58.758 58.000 -1.088 0.000 1.218 72 F CB -0.726 37.619 39.000 -1.091 0.000 0.984 72 F HN -0.077 nan 8.300 nan 0.000 0.472 73 W N 0.506 121.583 121.300 -0.372 0.000 2.374 73 W HA -0.081 4.579 4.660 0.000 0.000 0.288 73 W C 2.626 179.017 176.519 -0.213 0.000 1.218 73 W CA 1.226 58.361 57.345 -0.350 0.000 1.245 73 W CB -0.738 28.678 29.460 -0.073 0.000 1.126 73 W HN 0.168 nan 8.180 nan 0.000 0.545 74 A N 0.165 123.032 122.820 0.079 0.000 1.883 74 A HA -0.222 4.098 4.320 0.000 0.000 0.217 74 A C 1.887 179.536 177.584 0.109 0.000 1.186 74 A CA 1.785 53.870 52.037 0.080 0.000 0.624 74 A CB -1.008 18.025 19.000 0.056 0.000 0.822 74 A HN 0.281 nan 8.150 nan 0.000 0.444 75 L N -1.721 119.493 121.223 -0.016 0.000 2.005 75 L HA -0.117 4.224 4.340 0.000 0.000 0.207 75 L C 2.299 179.080 176.870 -0.149 0.000 1.072 75 L CA 2.472 57.330 54.840 0.030 0.000 0.744 75 L CB -1.182 40.807 42.059 -0.118 0.000 0.895 75 L HN 0.490 nan 8.230 nan 0.000 0.433 76 Y N 0.844 120.862 120.300 -0.470 0.000 2.128 76 Y HA -0.307 4.243 4.550 0.000 0.000 0.284 76 Y C 2.378 178.174 175.900 -0.174 0.000 1.154 76 Y CA 2.399 60.239 58.100 -0.433 0.000 1.149 76 Y CB -0.567 37.479 38.460 -0.690 0.000 0.976 76 Y HN 0.446 nan 8.280 nan 0.000 0.505 77 N N -1.224 117.513 118.700 0.061 0.000 2.289 77 N HA -0.207 4.533 4.740 0.000 0.000 0.184 77 N C 0.998 176.498 175.510 -0.017 0.000 1.016 77 N CA 0.932 54.011 53.050 0.049 0.000 0.872 77 N CB -0.295 38.270 38.487 0.129 0.000 0.973 77 N HN 0.578 nan 8.380 nan 0.000 0.433 78 H N 0.367 119.379 119.070 -0.096 0.000 2.507 78 H HA 0.231 4.787 4.556 0.000 0.000 0.294 78 H C 0.041 175.313 175.328 -0.094 0.000 1.064 78 H CA -0.346 55.654 56.048 -0.080 0.000 1.138 78 H CB -0.410 29.320 29.762 -0.053 0.000 1.515 78 H HN 0.210 nan 8.280 nan 0.000 0.547 79 I N -1.944 118.361 120.570 -0.443 0.000 2.785 79 I HA 0.371 4.541 4.170 0.000 0.000 0.302 79 I C -0.457 175.552 176.117 -0.181 0.000 1.069 79 I CA -1.417 59.675 61.300 -0.346 0.000 1.045 79 I CB 2.412 40.168 38.000 -0.407 0.000 1.236 79 I HN -0.220 nan 8.210 nan 0.000 0.429 80 Q N 3.593 123.377 119.800 -0.027 0.000 2.369 80 Q HA 0.239 4.579 4.340 0.000 0.000 0.295 80 Q C -0.567 175.493 176.000 0.101 0.000 1.075 80 Q CA 0.296 56.119 55.803 0.033 0.000 0.941 80 Q CB 0.868 29.638 28.738 0.054 0.000 1.260 80 Q HN 0.597 nan 8.270 nan 0.000 0.417 81 L N 1.346 122.609 121.223 0.066 0.000 2.380 81 L HA -0.020 4.320 4.340 0.000 0.000 0.273 81 L C 1.861 178.850 176.870 0.198 0.000 1.138 81 L CA 0.074 54.988 54.840 0.123 0.000 0.832 81 L CB 0.744 42.861 42.059 0.097 0.000 1.124 81 L HN 0.844 nan 8.230 nan 0.000 0.454 82 S N 1.598 117.471 115.700 0.290 0.000 2.389 82 S HA -0.264 4.206 4.470 0.000 0.000 0.231 82 S C 2.000 176.641 174.600 0.068 0.000 1.052 82 S CA 2.100 60.401 58.200 0.168 0.000 1.053 82 S CB -0.259 62.991 63.200 0.082 0.000 0.886 82 S HN 0.884 nan 8.310 nan 0.000 0.456 83 S N 1.126 116.880 115.700 0.090 0.000 2.440 83 S HA -0.068 4.402 4.470 0.000 0.000 0.238 83 S C 1.420 176.043 174.600 0.038 0.000 1.010 83 S CA 1.376 59.610 58.200 0.057 0.000 0.972 83 S CB -0.974 62.264 63.200 0.064 0.000 0.774 83 S HN 0.824 nan 8.310 nan 0.000 0.501 84 N N 0.427 119.152 118.700 0.042 0.000 2.336 84 N HA 0.323 5.063 4.740 0.000 0.000 0.189 84 N C -0.236 175.281 175.510 0.011 0.000 1.113 84 N CA -0.194 52.871 53.050 0.025 0.000 0.858 84 N CB 0.049 38.551 38.487 0.025 0.000 0.970 84 N HN 0.372 nan 8.380 nan 0.000 0.471 85 L N 0.922 122.147 121.223 0.003 0.000 2.453 85 L HA 0.245 4.585 4.340 0.000 0.000 0.261 85 L C 0.493 177.363 176.870 -0.001 0.000 1.179 85 L CA -0.405 54.428 54.840 -0.011 0.000 0.813 85 L CB 0.732 42.754 42.059 -0.061 0.000 1.110 85 L HN 0.153 nan 8.230 nan 0.000 0.466 86 M N 3.077 122.685 119.600 0.014 0.000 2.227 86 M HA 0.205 4.685 4.480 0.000 0.000 0.349 86 M C -2.191 174.114 176.300 0.008 0.000 1.443 86 M CA -1.365 53.943 55.300 0.014 0.000 1.110 86 M CB 0.818 33.431 32.600 0.021 0.000 1.773 86 M HN 0.182 nan 8.290 nan 0.000 0.463 87 P HA 0.052 nan 4.420 nan 0.000 0.261 87 P C 0.224 177.536 177.300 0.021 0.000 1.173 87 P CA 1.046 64.152 63.100 0.011 0.000 0.760 87 P CB 0.474 32.184 31.700 0.016 0.000 0.783 88 G N 1.123 109.940 108.800 0.029 0.000 2.229 88 G HA2 -0.170 3.790 3.960 0.000 0.000 0.189 88 G HA3 -0.170 3.790 3.960 0.000 0.000 0.189 88 G C 0.152 175.123 174.900 0.119 0.000 1.000 88 G CA -0.322 44.825 45.100 0.077 0.000 0.663 88 G HN 0.627 nan 8.290 nan 0.000 0.493 89 C N 1.531 120.834 119.300 0.005 0.000 2.335 89 C HA 0.858 5.318 4.460 0.000 0.000 0.363 89 C C -0.301 174.590 174.990 -0.167 0.000 1.198 89 C CA -0.652 58.294 59.018 -0.120 0.000 2.279 89 C CB 1.306 28.901 27.740 -0.241 0.000 2.334 89 C HN 0.484 nan 8.230 nan 0.000 0.559 90 D N -1.018 119.205 120.400 -0.294 0.000 2.661 90 D HA 0.407 5.047 4.640 0.000 0.000 0.228 90 D C -1.367 174.785 176.300 -0.246 0.000 1.183 90 D CA -0.183 53.670 54.000 -0.244 0.000 0.844 90 D CB 1.251 41.946 40.800 -0.176 0.000 1.555 90 D HN 0.564 nan 8.370 nan 0.000 0.453 91 Y N -0.132 120.082 120.300 -0.142 0.000 2.487 91 Y HA 0.526 5.076 4.550 0.000 0.000 0.337 91 Y C 0.090 176.066 175.900 0.126 0.000 1.076 91 Y CA -0.550 57.583 58.100 0.055 0.000 1.115 91 Y CB 2.221 40.702 38.460 0.035 0.000 1.235 91 Y HN 0.134 nan 8.280 nan 0.000 0.468 92 S N 2.618 118.649 115.700 0.553 0.000 2.649 92 S HA 0.326 4.796 4.470 0.000 0.000 0.274 92 S C -1.942 173.104 174.600 0.742 0.000 1.176 92 S CA -0.538 58.004 58.200 0.570 0.000 0.988 92 S CB 1.277 64.644 63.200 0.278 0.000 1.071 92 S HN 0.455 nan 8.310 nan 0.000 0.478 93 L N 4.824 126.493 121.223 0.743 0.000 2.295 93 L HA 0.747 5.087 4.340 0.000 0.000 0.281 93 L C -1.789 175.469 176.870 0.645 0.000 1.018 93 L CA 0.003 55.232 54.840 0.649 0.000 0.841 93 L CB 0.049 42.343 42.059 0.392 0.000 1.218 93 L HN 0.519 nan 8.230 nan 0.000 0.424 94 F N 2.480 122.714 119.950 0.474 0.000 2.593 94 F HA 0.527 5.054 4.527 0.000 0.000 0.320 94 F C 0.256 176.163 175.800 0.178 0.000 1.060 94 F CA -1.008 57.197 58.000 0.343 0.000 0.940 94 F CB 1.581 40.664 39.000 0.138 0.000 1.268 94 F HN 0.215 nan 8.300 nan 0.000 0.475 95 K N 1.092 121.469 120.400 -0.038 0.000 2.451 95 K HA 0.032 4.352 4.320 0.000 0.000 0.280 95 K C -0.581 175.943 176.600 -0.128 0.000 1.020 95 K CA -0.207 55.790 56.287 -0.482 0.000 1.008 95 K CB 0.174 32.344 32.500 -0.550 0.000 0.917 95 K HN 0.464 nan 8.250 nan 0.000 0.478 96 D N 1.459 121.748 120.400 -0.184 0.000 2.648 96 D HA -0.082 4.558 4.640 0.000 0.000 0.229 96 D C 1.171 177.469 176.300 -0.004 0.000 1.119 96 D CA 2.147 56.120 54.000 -0.046 0.000 0.850 96 D CB 0.350 41.089 40.800 -0.103 0.000 1.169 96 D HN 0.715 nan 8.370 nan 0.000 0.489 97 G N 2.950 111.795 108.800 0.075 0.000 2.234 97 G HA2 -0.228 3.732 3.960 0.000 0.000 0.235 97 G HA3 -0.228 3.732 3.960 0.000 0.000 0.235 97 G C 0.552 175.504 174.900 0.086 0.000 0.997 97 G CA 0.138 45.278 45.100 0.067 0.000 0.623 97 G HN 0.560 nan 8.290 nan 0.000 0.514 98 I N 2.260 122.897 120.570 0.113 0.000 2.330 98 I HA 0.312 4.482 4.170 0.000 0.000 0.286 98 I C 0.252 176.374 176.117 0.008 0.000 1.025 98 I CA -0.590 60.775 61.300 0.109 0.000 1.197 98 I CB 1.234 39.360 38.000 0.211 0.000 1.358 98 I HN 0.118 nan 8.210 nan 0.000 0.467 99 E N 8.004 128.126 120.200 -0.130 0.000 2.373 99 E HA 0.112 4.462 4.350 0.000 0.000 0.267 99 E C -1.911 174.215 176.600 -0.790 0.000 1.032 99 E CA -1.547 54.561 56.400 -0.486 0.000 0.889 99 E CB 0.610 30.090 29.700 -0.368 0.000 0.984 99 E HN 0.342 nan 8.360 nan 0.000 0.425 100 P HA -0.032 nan 4.420 nan 0.000 0.232 100 P C -0.812 175.954 177.300 -0.890 0.000 1.738 100 P CA 0.585 62.677 63.100 -1.679 0.000 0.948 100 P CB -0.536 30.215 31.700 -1.580 0.000 1.943 101 M N -3.160 116.158 119.600 -0.471 0.000 2.520 101 M HA 0.408 4.888 4.480 0.000 0.000 0.283 101 M C 0.194 176.531 176.300 0.062 0.000 1.237 101 M CA -1.019 54.165 55.300 -0.193 0.000 0.885 101 M CB 1.160 33.703 32.600 -0.095 0.000 1.727 101 M HN -0.286 nan 8.290 nan 0.000 0.468 102 W N 0.920 122.188 121.300 -0.053 0.000 2.317 102 W HA -0.126 4.534 4.660 0.000 0.000 0.318 102 W C 1.493 177.969 176.519 -0.072 0.000 1.227 102 W CA 2.050 59.289 57.345 -0.176 0.000 1.269 102 W CB -1.286 28.013 29.460 -0.268 0.000 1.155 102 W HN 0.852 nan 8.180 nan 0.000 0.484 103 E N 0.207 120.524 120.200 0.195 0.000 2.284 103 E HA -0.185 4.165 4.350 0.000 0.000 0.200 103 E C 0.852 177.503 176.600 0.085 0.000 1.008 103 E CA 1.079 57.547 56.400 0.114 0.000 0.829 103 E CB -0.480 29.270 29.700 0.083 0.000 0.744 103 E HN 0.090 nan 8.360 nan 0.000 0.491 104 D N 0.593 121.042 120.400 0.083 0.000 2.449 104 D HA -0.107 4.533 4.640 0.000 0.000 0.236 104 D C 0.980 177.336 176.300 0.092 0.000 1.149 104 D CA 0.256 54.300 54.000 0.072 0.000 0.878 104 D CB 0.725 41.560 40.800 0.059 0.000 1.198 104 D HN 0.131 nan 8.370 nan 0.000 0.446 105 E N 1.891 122.137 120.200 0.076 0.000 2.171 105 E HA -0.212 4.138 4.350 0.000 0.000 0.197 105 E C 0.867 177.524 176.600 0.095 0.000 0.997 105 E CA 1.059 57.503 56.400 0.073 0.000 0.810 105 E CB 0.292 30.027 29.700 0.059 0.000 0.738 105 E HN 0.284 nan 8.360 nan 0.000 0.467 106 K N -0.098 120.376 120.400 0.122 0.000 2.393 106 K HA 0.077 4.397 4.320 0.000 0.000 0.193 106 K C 0.987 177.721 176.600 0.225 0.000 1.026 106 K CA 0.181 56.562 56.287 0.158 0.000 1.064 106 K CB 0.311 32.909 32.500 0.164 0.000 0.833 106 K HN 0.149 nan 8.250 nan 0.000 0.521 107 N N 0.653 119.497 118.700 0.240 0.000 2.397 107 N HA -0.057 4.683 4.740 0.000 0.000 0.190 107 N C 1.531 177.172 175.510 0.217 0.000 1.099 107 N CA 0.040 53.278 53.050 0.314 0.000 0.876 107 N CB 0.244 38.974 38.487 0.405 0.000 1.143 107 N HN 0.048 nan 8.380 nan 0.000 0.468 108 K N 2.286 122.775 120.400 0.149 0.000 2.071 108 K HA -0.153 4.167 4.320 0.000 0.000 0.217 108 K C 1.112 177.745 176.600 0.055 0.000 1.054 108 K CA 1.580 57.919 56.287 0.087 0.000 0.937 108 K CB -0.065 32.474 32.500 0.065 0.000 0.719 108 K HN 0.128 nan 8.250 nan 0.000 0.454 109 R N -0.148 120.392 120.500 0.067 0.000 2.317 109 R HA 0.120 4.460 4.340 0.000 0.000 0.208 109 R C 1.061 177.391 176.300 0.050 0.000 0.914 109 R CA 0.138 56.261 56.100 0.038 0.000 1.060 109 R CB 0.456 30.780 30.300 0.041 0.000 1.015 109 R HN 0.263 nan 8.270 nan 0.000 0.498 110 G N -0.736 108.129 108.800 0.107 0.000 2.531 110 G HA2 0.572 4.532 3.960 0.000 0.000 0.281 110 G HA3 0.572 4.532 3.960 0.000 0.000 0.281 110 G C -0.180 174.637 174.900 -0.139 0.000 1.382 110 G CA -0.033 45.131 45.100 0.107 0.000 1.045 110 G HN 0.260 nan 8.290 nan 0.000 0.533 111 G N -1.596 107.013 108.800 -0.319 0.000 2.706 111 G HA2 0.680 4.640 3.960 0.000 0.000 0.307 111 G HA3 0.680 4.640 3.960 0.000 0.000 0.307 111 G C -1.303 172.987 174.900 -1.016 0.000 1.307 111 G CA -0.784 43.654 45.100 -1.103 0.000 0.790 111 G HN 0.951 nan 8.290 nan 0.000 0.503 112 R N -1.758 117.974 120.500 -1.282 0.000 2.707 112 R HA 0.558 4.898 4.340 0.000 0.000 0.272 112 R C -1.984 174.073 176.300 -0.406 0.000 1.011 112 R CA -1.056 54.730 56.100 -0.523 0.000 0.893 112 R CB 1.634 31.751 30.300 -0.305 0.000 1.233 112 R HN 0.464 nan 8.270 nan 0.000 0.464 113 W N 2.569 123.983 121.300 0.190 0.000 2.335 113 W HA 0.420 5.081 4.660 0.000 0.000 0.307 113 W C -0.596 176.072 176.519 0.250 0.000 1.117 113 W CA -0.709 56.808 57.345 0.286 0.000 1.228 113 W CB 1.596 31.269 29.460 0.355 0.000 1.240 113 W HN 0.361 nan 8.180 nan 0.000 0.468 114 L N 5.958 127.425 121.223 0.407 0.000 2.317 114 L HA 0.553 4.893 4.340 0.000 0.000 0.281 114 L C -0.773 176.277 176.870 0.299 0.000 1.024 114 L CA -0.557 54.474 54.840 0.318 0.000 0.810 114 L CB 0.683 42.853 42.059 0.185 0.000 1.240 114 L HN 0.202 nan 8.230 nan 0.000 0.427 115 I N 4.286 125.028 120.570 0.288 0.000 2.371 115 I HA 0.234 4.404 4.170 0.000 0.000 0.282 115 I C 0.060 176.303 176.117 0.209 0.000 1.031 115 I CA -0.343 61.084 61.300 0.213 0.000 1.180 115 I CB 0.901 39.014 38.000 0.188 0.000 1.336 115 I HN 0.653 nan 8.210 nan 0.000 0.467 116 T N 4.761 119.417 114.554 0.169 0.000 2.728 116 T HA 0.632 4.982 4.350 0.000 0.000 0.296 116 T C -0.166 174.624 174.700 0.150 0.000 0.940 116 T CA -0.591 61.598 62.100 0.148 0.000 1.013 116 T CB 1.076 70.012 68.868 0.114 0.000 0.912 116 T HN 0.120 nan 8.240 nan 0.000 0.484 117 L N 3.833 125.149 121.223 0.154 0.000 2.375 117 L HA 0.536 4.876 4.340 0.000 0.000 0.268 117 L C 0.587 177.513 176.870 0.092 0.000 1.058 117 L CA -0.512 54.412 54.840 0.140 0.000 0.803 117 L CB 1.212 43.360 42.059 0.148 0.000 1.212 117 L HN 0.924 nan 8.230 nan 0.000 0.451 118 N N 0.133 118.876 118.700 0.073 0.000 2.476 118 N HA 0.293 5.033 4.740 0.000 0.000 0.276 118 N C 0.459 175.993 175.510 0.039 0.000 1.204 118 N CA -0.641 52.441 53.050 0.052 0.000 0.974 118 N CB 0.662 39.175 38.487 0.044 0.000 1.204 118 N HN 0.247 nan 8.380 nan 0.000 0.543 119 K N 0.175 120.594 120.400 0.032 0.000 2.015 119 K HA -0.242 4.078 4.320 0.000 0.000 0.216 119 K C 1.656 178.266 176.600 0.017 0.000 1.052 119 K CA 2.002 58.304 56.287 0.025 0.000 0.937 119 K CB -0.626 31.887 32.500 0.021 0.000 0.719 119 K HN 0.612 nan 8.250 nan 0.000 0.446 120 Q N 1.008 120.816 119.800 0.014 0.000 2.112 120 Q HA -0.154 4.186 4.340 0.000 0.000 0.206 120 Q C 2.009 178.006 176.000 -0.006 0.000 0.987 120 Q CA 1.465 57.271 55.803 0.005 0.000 0.858 120 Q CB -0.338 28.404 28.738 0.006 0.000 0.905 120 Q HN 0.409 nan 8.270 nan 0.000 0.420 121 Q N -0.224 119.572 119.800 -0.007 0.000 2.508 121 Q HA -0.120 4.220 4.340 0.000 0.000 0.214 121 Q C 1.847 177.822 176.000 -0.041 0.000 0.979 121 Q CA 0.528 56.307 55.803 -0.039 0.000 0.911 121 Q CB -0.096 28.626 28.738 -0.027 0.000 0.969 121 Q HN 0.303 nan 8.270 nan 0.000 0.504 122 R N 0.899 121.395 120.500 -0.007 0.000 2.115 122 R HA -0.128 4.212 4.340 0.000 0.000 0.230 122 R C 2.143 178.441 176.300 -0.002 0.000 1.111 122 R CA 1.199 57.302 56.100 0.006 0.000 0.976 122 R CB 0.054 30.365 30.300 0.018 0.000 0.870 122 R HN 0.090 nan 8.270 nan 0.000 0.445 123 R N -0.015 120.479 120.500 -0.011 0.000 2.090 123 R HA -0.020 4.320 4.340 0.000 0.000 0.219 123 R C 2.002 178.286 176.300 -0.027 0.000 1.100 123 R CA 1.616 57.711 56.100 -0.009 0.000 0.991 123 R CB -0.037 30.260 30.300 -0.005 0.000 0.893 123 R HN 0.317 nan 8.270 nan 0.000 0.443 124 S N -0.705 114.962 115.700 -0.055 0.000 2.439 124 S HA 0.051 4.521 4.470 0.000 0.000 0.224 124 S C 0.790 175.288 174.600 -0.171 0.000 1.029 124 S CA 0.638 58.787 58.200 -0.085 0.000 0.946 124 S CB 0.381 63.536 63.200 -0.076 0.000 0.797 124 S HN 0.319 nan 8.310 nan 0.000 0.504 125 D N 0.306 120.546 120.400 -0.267 0.000 2.403 125 D HA 0.240 4.880 4.640 0.000 0.000 0.280 125 D C 1.637 177.688 176.300 -0.415 0.000 1.091 125 D CA 0.032 53.684 54.000 -0.580 0.000 0.884 125 D CB -0.573 39.491 40.800 -1.226 0.000 1.427 125 D HN 0.229 nan 8.370 nan 0.000 0.504 126 L N 2.245 123.381 121.223 -0.145 0.000 1.997 126 L HA -0.269 4.071 4.340 0.000 0.000 0.227 126 L C 1.348 178.350 176.870 0.220 0.000 1.087 126 L CA 2.186 57.075 54.840 0.082 0.000 0.797 126 L CB -0.637 41.473 42.059 0.085 0.000 0.902 126 L HN -0.117 nan 8.230 nan 0.000 0.441 127 D N -0.641 119.869 120.400 0.183 0.000 2.092 127 D HA -0.226 4.414 4.640 0.000 0.000 0.193 127 D C 2.235 178.730 176.300 0.324 0.000 0.994 127 D CA 2.001 56.171 54.000 0.283 0.000 0.828 127 D CB -0.386 40.540 40.800 0.210 0.000 0.963 127 D HN 0.603 nan 8.370 nan 0.000 0.450 128 R N 0.330 120.956 120.500 0.211 0.000 2.081 128 R HA -0.089 4.251 4.340 0.000 0.000 0.235 128 R C 2.496 179.021 176.300 0.374 0.000 1.131 128 R CA 0.983 57.222 56.100 0.232 0.000 0.960 128 R CB -1.177 29.208 30.300 0.142 0.000 0.856 128 R HN 0.234 nan 8.270 nan 0.000 0.436 129 F N 0.482 120.544 119.950 0.188 0.000 2.095 129 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 129 F C 2.558 178.531 175.800 0.289 0.000 1.104 129 F CA 0.678 58.793 58.000 0.193 0.000 1.232 129 F CB -0.321 38.792 39.000 0.190 0.000 0.987 129 F HN 0.181 nan 8.300 nan 0.000 0.475 130 W N 1.085 122.608 121.300 0.372 0.000 2.363 130 W HA -0.253 4.407 4.660 0.000 0.000 0.296 130 W C 2.126 178.785 176.519 0.234 0.000 1.212 130 W CA 0.862 58.386 57.345 0.299 0.000 1.260 130 W CB -0.294 29.345 29.460 0.298 0.000 1.131 130 W HN 0.063 nan 8.180 nan 0.000 0.530 131 L N 1.830 123.145 121.223 0.153 0.000 2.056 131 L HA -0.172 4.168 4.340 0.000 0.000 0.207 131 L C 2.277 179.063 176.870 -0.140 0.000 1.078 131 L CA 2.466 57.261 54.840 -0.074 0.000 0.749 131 L CB -1.283 40.809 42.059 0.054 0.000 0.901 131 L HN -0.127 nan 8.230 nan 0.000 0.433 132 E N -0.894 119.309 120.200 0.005 0.000 2.153 132 E HA -0.164 4.186 4.350 0.000 0.000 0.194 132 E C 1.989 178.553 176.600 -0.060 0.000 0.988 132 E CA 1.729 58.122 56.400 -0.012 0.000 0.811 132 E CB -0.300 29.443 29.700 0.071 0.000 0.746 132 E HN 0.544 nan 8.360 nan 0.000 0.466 133 T N 0.721 115.253 114.554 -0.038 0.000 2.708 133 T HA -0.109 4.241 4.350 0.000 0.000 0.266 133 T C 1.878 176.351 174.700 -0.378 0.000 1.037 133 T CA 1.289 63.345 62.100 -0.073 0.000 1.146 133 T CB -0.316 68.519 68.868 -0.054 0.000 0.865 133 T HN 0.129 nan 8.240 nan 0.000 0.435 134 L N 0.577 121.445 121.223 -0.592 0.000 2.043 134 L HA -0.118 4.222 4.340 0.000 0.000 0.212 134 L C 2.523 178.987 176.870 -0.678 0.000 1.075 134 L CA 1.302 55.745 54.840 -0.662 0.000 0.752 134 L CB -0.698 41.008 42.059 -0.589 0.000 0.891 134 L HN 0.278 nan 8.230 nan 0.000 0.432 135 L N -1.396 119.497 121.223 -0.551 0.000 2.056 135 L HA -0.232 4.108 4.340 0.000 0.000 0.207 135 L C 2.727 179.313 176.870 -0.474 0.000 1.078 135 L CA 1.049 55.567 54.840 -0.537 0.000 0.749 135 L CB -0.815 41.041 42.059 -0.338 0.000 0.901 135 L HN 0.401 nan 8.230 nan 0.000 0.433 136 C N -0.074 118.990 119.300 -0.393 0.000 2.425 136 C HA -0.126 4.334 4.460 0.000 0.000 0.277 136 C C 2.801 177.490 174.990 -0.501 0.000 1.280 136 C CA 0.409 59.156 59.018 -0.452 0.000 1.744 136 C CB -0.779 26.774 27.740 -0.312 0.000 1.989 136 C HN 0.417 nan 8.230 nan 0.000 0.491 137 L N 1.254 122.179 121.223 -0.496 0.000 1.988 137 L HA -0.109 4.231 4.340 0.000 0.000 0.207 137 L C 2.542 178.980 176.870 -0.720 0.000 1.071 137 L CA 1.964 56.451 54.840 -0.588 0.000 0.744 137 L CB -0.752 40.768 42.059 -0.898 0.000 0.893 137 L HN 0.425 nan 8.230 nan 0.000 0.433 138 I N -2.761 117.242 120.570 -0.944 0.000 2.676 138 I HA -0.018 4.152 4.170 0.000 0.000 0.259 138 I C 2.059 177.975 176.117 -0.334 0.000 1.194 138 I CA 1.350 62.219 61.300 -0.718 0.000 1.473 138 I CB -0.841 36.652 38.000 -0.846 0.000 1.096 138 I HN 0.136 nan 8.210 nan 0.000 0.443 139 G N 0.538 109.116 108.800 -0.370 0.000 2.985 139 G HA2 0.011 3.971 3.960 0.000 0.000 0.209 139 G HA3 0.011 3.971 3.960 0.000 0.000 0.209 139 G C 0.399 175.187 174.900 -0.186 0.000 1.165 139 G CA -0.104 44.845 45.100 -0.252 0.000 0.776 139 G HN 0.489 nan 8.290 nan 0.000 0.541 140 E N 0.201 120.298 120.200 -0.172 0.000 2.252 140 E HA -0.165 4.185 4.350 0.000 0.000 0.218 140 E C 0.672 177.148 176.600 -0.206 0.000 1.253 140 E CA 0.839 57.179 56.400 -0.099 0.000 0.705 140 E CB -2.279 27.424 29.700 0.005 0.000 1.172 140 E HN 0.404 nan 8.360 nan 0.000 0.369 141 S N -0.795 114.620 115.700 -0.474 0.000 2.803 141 S HA 0.160 4.630 4.470 0.000 0.000 0.228 141 S C 0.637 174.911 174.600 -0.543 0.000 0.953 141 S CA -0.085 57.800 58.200 -0.525 0.000 0.983 141 S CB -0.348 62.489 63.200 -0.605 0.000 0.784 141 S HN 0.330 nan 8.310 nan 0.000 0.498 142 F N 1.158 121.170 119.950 0.103 0.000 2.814 142 F HA 0.241 4.768 4.527 0.000 0.000 0.326 142 F C 0.263 176.189 175.800 0.211 0.000 1.159 142 F CA -0.899 57.233 58.000 0.219 0.000 1.234 142 F CB 0.132 39.268 39.000 0.226 0.000 1.016 142 F HN -0.036 nan 8.300 nan 0.000 0.510 143 D N 0.538 121.062 120.400 0.206 0.000 3.364 143 D HA -0.269 4.371 4.640 0.000 0.000 0.237 143 D C 0.758 177.045 176.300 -0.022 0.000 1.750 143 D CA 1.607 55.643 54.000 0.061 0.000 1.121 143 D CB -0.322 40.495 40.800 0.028 0.000 0.767 143 D HN 0.124 nan 8.370 nan 0.000 0.926 144 D N -0.960 119.307 120.400 -0.222 0.000 2.309 144 D HA -0.117 4.523 4.640 0.000 0.000 0.212 144 D C 1.791 177.954 176.300 -0.229 0.000 0.968 144 D CA 0.950 54.796 54.000 -0.257 0.000 0.882 144 D CB -0.353 40.230 40.800 -0.362 0.000 0.918 144 D HN 0.480 nan 8.370 nan 0.000 0.503 145 Y N 0.620 120.912 120.300 -0.013 0.000 2.574 145 Y HA -0.034 4.516 4.550 0.000 0.000 0.294 145 Y C 2.311 178.287 175.900 0.126 0.000 1.142 145 Y CA 0.300 58.410 58.100 0.015 0.000 1.314 145 Y CB -0.105 38.326 38.460 -0.048 0.000 0.991 145 Y HN -0.151 nan 8.280 nan 0.000 0.555 146 S N -0.191 115.688 115.700 0.298 0.000 2.595 146 S HA -0.129 4.341 4.470 0.000 0.000 0.235 146 S C 1.235 175.965 174.600 0.217 0.000 0.974 146 S CA 0.777 59.181 58.200 0.340 0.000 0.942 146 S CB -0.187 63.171 63.200 0.263 0.000 0.766 146 S HN 0.512 nan 8.310 nan 0.000 0.536 147 D N 1.236 121.719 120.400 0.139 0.000 2.289 147 D HA -0.012 4.628 4.640 0.000 0.000 0.207 147 D C 0.753 177.118 176.300 0.108 0.000 0.966 147 D CA 0.715 54.769 54.000 0.090 0.000 0.868 147 D CB -0.143 40.681 40.800 0.039 0.000 0.943 147 D HN 0.326 nan 8.370 nan 0.000 0.514 148 D N 0.121 120.605 120.400 0.140 0.000 2.347 148 D HA -0.012 4.628 4.640 0.000 0.000 0.213 148 D C 0.322 176.721 176.300 0.166 0.000 0.985 148 D CA 0.161 54.246 54.000 0.140 0.000 0.879 148 D CB 0.590 41.472 40.800 0.136 0.000 0.919 148 D HN -0.045 nan 8.370 nan 0.000 0.526 149 V N 0.615 120.642 119.914 0.190 0.000 2.555 149 V HA -0.015 4.105 4.120 0.000 0.000 0.286 149 V C 1.109 177.312 176.094 0.181 0.000 1.044 149 V CA -0.281 62.145 62.300 0.211 0.000 1.026 149 V CB 1.520 33.519 31.823 0.293 0.000 0.981 149 V HN 0.305 nan 8.190 nan 0.000 0.480 150 C N 2.763 122.169 119.300 0.176 0.000 2.487 150 C HA 0.663 5.123 4.460 0.000 0.000 0.311 150 C C 1.192 176.054 174.990 -0.213 0.000 1.367 150 C CA 0.524 59.637 59.018 0.158 0.000 1.865 150 C CB -0.268 27.728 27.740 0.426 0.000 2.277 150 C HN 1.139 nan 8.230 nan 0.000 0.521 151 G N -0.603 107.824 108.800 -0.622 0.000 2.315 151 G HA2 0.569 4.529 3.960 0.000 0.000 0.294 151 G HA3 0.569 4.529 3.960 0.000 0.000 0.294 151 G C -2.123 172.247 174.900 -0.883 0.000 1.300 151 G CA 0.264 44.630 45.100 -1.224 0.000 0.843 151 G HN 0.637 nan 8.290 nan 0.000 0.527 152 A N -1.394 121.121 122.820 -0.508 0.000 2.515 152 A HA 1.048 5.368 4.320 0.000 0.000 0.296 152 A C -0.558 177.261 177.584 0.392 0.000 1.094 152 A CA -0.180 51.875 52.037 0.029 0.000 0.718 152 A CB 1.920 20.984 19.000 0.108 0.000 1.307 152 A HN 2.372 nan 8.150 nan 0.000 0.408 153 V N -0.481 119.718 119.914 0.475 0.000 2.808 153 V HA 0.826 4.946 4.120 0.000 0.000 0.308 153 V C -1.289 174.873 176.094 0.113 0.000 1.099 153 V CA -0.630 61.864 62.300 0.323 0.000 0.920 153 V CB 1.077 32.973 31.823 0.123 0.000 1.014 153 V HN 1.610 nan 8.190 nan 0.000 0.425 154 V N 4.832 124.495 119.914 -0.417 0.000 2.513 154 V HA 0.654 4.774 4.120 0.000 0.000 0.299 154 V C -0.347 175.614 176.094 -0.222 0.000 1.035 154 V CA -0.375 61.657 62.300 -0.447 0.000 0.889 154 V CB 1.777 32.936 31.823 -1.107 0.000 0.988 154 V HN 1.107 nan 8.190 nan 0.000 0.440 155 N N 4.539 123.190 118.700 -0.082 0.000 2.483 155 N HA 0.498 5.239 4.740 0.000 0.000 0.267 155 N C -1.234 174.256 175.510 -0.033 0.000 0.998 155 N CA -0.623 52.396 53.050 -0.053 0.000 0.918 155 N CB 2.130 40.622 38.487 0.008 0.000 1.215 155 N HN 0.483 nan 8.380 nan 0.000 0.500 156 V N 3.456 123.336 119.914 -0.056 0.000 2.368 156 V HA 0.378 4.498 4.120 0.000 0.000 0.266 156 V C 0.128 176.221 176.094 -0.000 0.000 1.045 156 V CA -0.201 62.083 62.300 -0.027 0.000 0.899 156 V CB -0.062 31.733 31.823 -0.046 0.000 1.006 156 V HN 0.615 nan 8.190 nan 0.000 0.470 157 R N 3.371 123.881 120.500 0.018 0.000 2.621 157 R HA 0.566 4.906 4.340 0.000 0.000 0.284 157 R C 0.791 177.108 176.300 0.028 0.000 0.998 157 R CA -0.357 55.760 56.100 0.027 0.000 0.895 157 R CB 1.975 32.296 30.300 0.035 0.000 1.195 157 R HN 0.621 nan 8.270 nan 0.000 0.450 158 A N 2.502 125.338 122.820 0.027 0.000 2.019 158 A HA -0.197 4.123 4.320 0.000 0.000 0.219 158 A C 1.601 179.202 177.584 0.027 0.000 1.164 158 A CA 1.679 53.731 52.037 0.025 0.000 0.644 158 A CB -0.220 18.793 19.000 0.023 0.000 0.805 158 A HN 0.700 nan 8.150 nan 0.000 0.449 159 K N -1.242 119.176 120.400 0.031 0.000 2.444 159 K HA 0.352 4.672 4.320 0.000 0.000 0.193 159 K C 0.455 177.077 176.600 0.037 0.000 1.024 159 K CA 0.657 56.963 56.287 0.032 0.000 1.077 159 K CB -0.184 32.335 32.500 0.032 0.000 0.833 159 K HN 0.682 nan 8.250 nan 0.000 0.517 160 G N 1.291 110.115 108.800 0.041 0.000 2.350 160 G HA2 -0.023 3.937 3.960 0.000 0.000 0.274 160 G HA3 -0.023 3.937 3.960 0.000 0.000 0.274 160 G C -1.810 173.126 174.900 0.060 0.000 1.621 160 G CA -0.946 44.185 45.100 0.051 0.000 0.935 160 G HN 0.100 nan 8.290 nan 0.000 0.694 161 D N 0.732 121.172 120.400 0.067 0.000 2.377 161 D HA 0.611 5.251 4.640 0.000 0.000 0.245 161 D C 0.429 176.795 176.300 0.110 0.000 1.196 161 D CA 0.362 54.408 54.000 0.076 0.000 0.962 161 D CB 1.406 42.252 40.800 0.076 0.000 1.127 161 D HN 0.416 nan 8.370 nan 0.000 0.471 162 K N -0.091 120.381 120.400 0.120 0.000 2.527 162 K HA 0.601 4.921 4.320 0.000 0.000 0.260 162 K C -1.014 175.708 176.600 0.205 0.000 0.937 162 K CA -0.482 55.906 56.287 0.168 0.000 0.826 162 K CB 2.209 34.801 32.500 0.154 0.000 1.359 162 K HN 0.272 nan 8.250 nan 0.000 0.434 163 I N 1.330 122.077 120.570 0.295 0.000 2.686 163 I HA 0.766 4.936 4.170 0.000 0.000 0.295 163 I C -1.159 175.235 176.117 0.463 0.000 1.114 163 I CA -0.874 60.670 61.300 0.406 0.000 1.038 163 I CB 2.287 40.601 38.000 0.524 0.000 1.238 163 I HN 0.669 nan 8.210 nan 0.000 0.420 164 A N 6.167 129.301 122.820 0.523 0.000 2.547 164 A HA 0.808 5.128 4.320 0.000 0.000 0.297 164 A C -1.274 176.628 177.584 0.531 0.000 1.056 164 A CA -0.418 51.948 52.037 0.549 0.000 0.688 164 A CB 1.434 20.775 19.000 0.569 0.000 1.282 164 A HN 0.629 nan 8.150 nan 0.000 0.400 165 I N 1.791 122.626 120.570 0.441 0.000 2.339 165 I HA 0.304 4.474 4.170 0.000 0.000 0.290 165 I C -1.034 175.399 176.117 0.528 0.000 0.994 165 I CA -0.348 61.125 61.300 0.289 0.000 1.191 165 I CB 1.194 39.131 38.000 -0.106 0.000 1.343 165 I HN 0.648 nan 8.210 nan 0.000 0.458 166 W N 5.225 126.611 121.300 0.143 0.000 2.351 166 W HA 0.448 5.108 4.660 0.000 0.000 0.311 166 W C 0.548 177.190 176.519 0.206 0.000 1.168 166 W CA -0.729 56.765 57.345 0.249 0.000 1.200 166 W CB 1.384 31.079 29.460 0.390 0.000 1.221 166 W HN 0.373 nan 8.180 nan 0.000 0.519 167 T N -1.674 113.139 114.554 0.431 0.000 2.924 167 T HA 0.268 4.618 4.350 0.000 0.000 0.291 167 T C 0.657 175.535 174.700 0.297 0.000 1.045 167 T CA -0.472 61.818 62.100 0.316 0.000 1.015 167 T CB 2.002 71.015 68.868 0.242 0.000 1.103 167 T HN 0.337 nan 8.240 nan 0.000 0.496 168 T N -0.146 114.550 114.554 0.237 0.000 2.867 168 T HA 0.014 4.364 4.350 0.000 0.000 0.268 168 T C 0.340 175.133 174.700 0.154 0.000 1.057 168 T CA 1.340 63.561 62.100 0.202 0.000 1.136 168 T CB -0.365 68.600 68.868 0.162 0.000 0.874 168 T HN 0.735 nan 8.240 nan 0.000 0.466 169 E N 0.214 120.495 120.200 0.135 0.000 2.325 169 E HA 0.279 4.629 4.350 0.000 0.000 0.248 169 E C 0.741 177.410 176.600 0.116 0.000 0.912 169 E CA -0.548 55.915 56.400 0.104 0.000 0.782 169 E CB 0.097 29.844 29.700 0.078 0.000 1.264 169 E HN 0.321 nan 8.360 nan 0.000 0.417 170 C N 2.672 122.058 119.300 0.143 0.000 2.511 170 C HA 0.204 4.664 4.460 0.000 0.000 0.277 170 C C 1.557 176.671 174.990 0.207 0.000 1.451 170 C CA 0.036 59.199 59.018 0.242 0.000 1.735 170 C CB -0.671 27.200 27.740 0.218 0.000 1.704 170 C HN 0.698 nan 8.230 nan 0.000 0.571 171 E N 1.772 122.045 120.200 0.122 0.000 2.479 171 E HA 0.101 4.451 4.350 0.000 0.000 0.193 171 E C 0.308 176.970 176.600 0.104 0.000 1.049 171 E CA 0.144 56.612 56.400 0.113 0.000 0.870 171 E CB -0.625 29.109 29.700 0.056 0.000 0.944 171 E HN 0.754 nan 8.360 nan 0.000 0.492 172 N N 1.297 120.034 118.700 0.062 0.000 3.188 172 N HA 0.061 4.801 4.740 0.000 0.000 0.279 172 N C 0.899 176.324 175.510 -0.141 0.000 1.213 172 N CA -0.241 52.806 53.050 -0.006 0.000 1.138 172 N CB 0.446 38.939 38.487 0.011 0.000 1.417 172 N HN 0.072 nan 8.380 nan 0.000 0.526 173 R N 1.473 121.867 120.500 -0.177 0.000 2.103 173 R HA -0.242 4.098 4.340 0.000 0.000 0.242 173 R C 1.701 177.692 176.300 -0.514 0.000 1.142 173 R CA 1.648 57.393 56.100 -0.593 0.000 0.960 173 R CB 0.055 30.162 30.300 -0.322 0.000 0.858 173 R HN 0.516 nan 8.270 nan 0.000 0.439 174 E N -0.399 119.631 120.200 -0.283 0.000 2.051 174 E HA -0.201 4.149 4.350 0.000 0.000 0.192 174 E C 1.790 178.108 176.600 -0.470 0.000 0.991 174 E CA 1.377 57.608 56.400 -0.282 0.000 0.799 174 E CB -0.133 29.494 29.700 -0.123 0.000 0.748 174 E HN 0.511 nan 8.360 nan 0.000 0.449 175 A N 0.352 122.963 122.820 -0.348 0.000 1.929 175 A HA -0.083 4.237 4.320 0.000 0.000 0.216 175 A C 2.367 179.776 177.584 -0.291 0.000 1.176 175 A CA 1.148 52.974 52.037 -0.352 0.000 0.628 175 A CB -0.439 18.613 19.000 0.086 0.000 0.816 175 A HN 0.219 nan 8.150 nan 0.000 0.444 176 V N 0.696 120.418 119.914 -0.321 0.000 2.307 176 V HA -0.228 3.892 4.120 0.000 0.000 0.245 176 V C 3.017 179.035 176.094 -0.125 0.000 1.045 176 V CA 2.447 64.549 62.300 -0.330 0.000 1.024 176 V CB -1.390 29.972 31.823 -0.768 0.000 0.651 176 V HN 0.828 nan 8.190 nan 0.000 0.449 177 T N -2.151 112.199 114.554 -0.339 0.000 2.867 177 T HA -0.267 4.083 4.350 0.000 0.000 0.268 177 T C 1.802 176.359 174.700 -0.239 0.000 1.057 177 T CA 1.816 63.803 62.100 -0.188 0.000 1.136 177 T CB -0.561 68.141 68.868 -0.277 0.000 0.874 177 T HN 0.615 nan 8.240 nan 0.000 0.466 178 H N 1.324 120.156 119.070 -0.396 0.000 2.321 178 H HA 0.107 4.663 4.556 0.000 0.000 0.300 178 H C 2.014 177.138 175.328 -0.341 0.000 1.087 178 H CA 1.866 57.680 56.048 -0.391 0.000 1.319 178 H CB -0.503 28.860 29.762 -0.664 0.000 1.379 178 H HN 0.365 nan 8.280 nan 0.000 0.501 179 I N -0.142 120.236 120.570 -0.320 0.000 2.179 179 I HA -0.221 3.949 4.170 0.000 0.000 0.242 179 I C 2.781 178.461 176.117 -0.728 0.000 1.088 179 I CA 1.247 62.135 61.300 -0.687 0.000 1.357 179 I CB -0.676 36.936 38.000 -0.648 0.000 1.051 179 I HN 0.477 nan 8.210 nan 0.000 0.409 180 G N 0.811 109.055 108.800 -0.927 0.000 2.491 180 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 180 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 180 G C 1.774 176.197 174.900 -0.794 0.000 1.180 180 G CA 0.730 44.854 45.100 -1.628 0.000 0.774 180 G HN 0.299 nan 8.290 nan 0.000 0.562 181 R N -0.211 119.948 120.500 -0.568 0.000 2.082 181 R HA -0.064 4.276 4.340 0.000 0.000 0.234 181 R C 2.714 178.859 176.300 -0.258 0.000 1.136 181 R CA 1.508 57.388 56.100 -0.367 0.000 0.935 181 R CB -0.889 29.216 30.300 -0.326 0.000 0.842 181 R HN 0.291 nan 8.270 nan 0.000 0.430 182 V N 0.476 120.257 119.914 -0.221 0.000 2.255 182 V HA -0.311 3.809 4.120 0.000 0.000 0.247 182 V C 2.082 178.237 176.094 0.101 0.000 1.051 182 V CA 1.997 64.286 62.300 -0.017 0.000 1.018 182 V CB -0.793 31.154 31.823 0.206 0.000 0.641 182 V HN 0.297 nan 8.190 nan 0.000 0.445 183 Y N 1.511 121.801 120.300 -0.016 0.000 2.053 183 Y HA -0.322 4.228 4.550 0.000 0.000 0.277 183 Y C 2.709 178.522 175.900 -0.145 0.000 1.159 183 Y CA 2.308 60.395 58.100 -0.023 0.000 1.125 183 Y CB -0.671 37.710 38.460 -0.132 0.000 0.969 183 Y HN 0.223 nan 8.280 nan 0.000 0.492 184 K N 0.260 120.471 120.400 -0.314 0.000 2.113 184 K HA -0.283 4.037 4.320 0.000 0.000 0.208 184 K C 2.235 178.672 176.600 -0.271 0.000 1.047 184 K CA 2.041 58.094 56.287 -0.390 0.000 0.928 184 K CB -0.385 31.929 32.500 -0.310 0.000 0.716 184 K HN 0.584 nan 8.250 nan 0.000 0.446 185 E N -0.038 120.054 120.200 -0.179 0.000 2.152 185 E HA -0.147 4.203 4.350 0.000 0.000 0.192 185 E C 1.927 178.467 176.600 -0.100 0.000 0.983 185 E CA 0.501 56.828 56.400 -0.121 0.000 0.818 185 E CB 0.201 29.845 29.700 -0.093 0.000 0.758 185 E HN 0.219 nan 8.360 nan 0.000 0.467 186 R N 0.204 120.652 120.500 -0.088 0.000 2.115 186 R HA -0.023 4.317 4.340 0.000 0.000 0.226 186 R C 2.384 178.622 176.300 -0.104 0.000 1.100 186 R CA 0.547 56.612 56.100 -0.059 0.000 0.980 186 R CB -0.260 30.044 30.300 0.008 0.000 0.875 186 R HN 0.333 nan 8.270 nan 0.000 0.445 187 L N -0.482 120.593 121.223 -0.247 0.000 2.291 187 L HA 0.025 4.365 4.340 0.000 0.000 0.214 187 L C 1.410 178.192 176.870 -0.146 0.000 1.120 187 L CA 0.912 55.537 54.840 -0.359 0.000 0.799 187 L CB -0.419 41.127 42.059 -0.855 0.000 0.925 187 L HN 0.382 nan 8.230 nan 0.000 0.446 188 G N 0.956 109.691 108.800 -0.108 0.000 2.155 188 G HA2 -0.297 3.663 3.960 0.000 0.000 0.257 188 G HA3 -0.297 3.663 3.960 0.000 0.000 0.257 188 G C 0.302 175.215 174.900 0.023 0.000 0.983 188 G CA 0.466 45.556 45.100 -0.017 0.000 0.676 188 G HN 0.352 nan 8.290 nan 0.000 0.528 189 L N -1.493 119.719 121.223 -0.017 0.000 2.439 189 L HA 0.716 5.056 4.340 0.000 0.000 0.269 189 L C -1.875 175.004 176.870 0.014 0.000 1.179 189 L CA -1.999 52.876 54.840 0.059 0.000 0.828 189 L CB -0.624 41.458 42.059 0.038 0.000 1.106 189 L HN -0.117 nan 8.230 nan 0.000 0.467 190 P HA 0.021 nan 4.420 nan 0.000 0.253 190 P C -2.021 175.279 177.300 -0.000 0.000 1.159 190 P CA -0.432 62.679 63.100 0.019 0.000 0.779 190 P CB -0.016 31.702 31.700 0.030 0.000 0.745 191 P HA -0.236 nan 4.420 nan 0.000 0.219 191 P C 1.115 178.406 177.300 -0.015 0.000 1.144 191 P CA 1.594 64.679 63.100 -0.025 0.000 0.806 191 P CB -0.140 31.545 31.700 -0.025 0.000 0.771 192 K N -0.715 119.684 120.400 -0.002 0.000 2.365 192 K HA -0.005 4.315 4.320 0.000 0.000 0.199 192 K C 0.564 177.171 176.600 0.011 0.000 1.045 192 K CA 0.604 56.894 56.287 0.005 0.000 0.962 192 K CB -0.479 32.027 32.500 0.009 0.000 0.759 192 K HN 0.108 nan 8.250 nan 0.000 0.469 193 I N 3.032 123.608 120.570 0.010 0.000 2.322 193 I HA 0.067 4.237 4.170 0.000 0.000 0.292 193 I C -0.384 175.742 176.117 0.016 0.000 1.060 193 I CA -0.859 60.453 61.300 0.019 0.000 1.309 193 I CB 1.273 39.289 38.000 0.027 0.000 1.415 193 I HN -0.121 nan 8.210 nan 0.000 0.492 194 V N 7.580 127.514 119.914 0.033 0.000 2.686 194 V HA 0.399 4.519 4.120 0.000 0.000 0.295 194 V C 0.204 176.347 176.094 0.082 0.000 1.057 194 V CA -0.489 61.841 62.300 0.051 0.000 1.012 194 V CB 1.524 33.383 31.823 0.062 0.000 1.006 194 V HN 0.592 nan 8.190 nan 0.000 0.477 195 I N 0.749 121.394 120.570 0.125 0.000 2.689 195 I HA 0.966 5.136 4.170 0.000 0.000 0.299 195 I C 0.174 176.506 176.117 0.359 0.000 1.059 195 I CA -0.594 60.829 61.300 0.205 0.000 1.055 195 I CB 2.184 40.299 38.000 0.191 0.000 1.243 195 I HN 0.627 nan 8.210 nan 0.000 0.425 196 G N 2.941 111.931 108.800 0.317 0.000 2.441 196 G HA2 0.529 4.489 3.960 0.000 0.000 0.334 196 G HA3 0.529 4.489 3.960 0.000 0.000 0.334 196 G C -2.134 172.882 174.900 0.192 0.000 1.161 196 G CA -0.595 44.662 45.100 0.262 0.000 0.935 196 G HN 0.704 nan 8.290 nan 0.000 0.488 197 Y N 0.509 120.641 120.300 -0.280 0.000 2.341 197 Y HA 0.557 5.107 4.550 0.000 0.000 0.338 197 Y C -0.073 175.544 175.900 -0.472 0.000 0.965 197 Y CA -0.762 56.923 58.100 -0.691 0.000 1.108 197 Y CB 1.541 39.098 38.460 -1.504 0.000 1.180 197 Y HN 0.544 nan 8.280 nan 0.000 0.458 198 Q N 3.454 122.663 119.800 -0.986 0.000 2.375 198 Q HA 0.460 4.800 4.340 0.000 0.000 0.271 198 Q C -1.017 174.386 176.000 -0.995 0.000 1.074 198 Q CA -1.271 54.076 55.803 -0.759 0.000 0.808 198 Q CB 2.209 30.662 28.738 -0.475 0.000 1.327 198 Q HN 0.645 nan 8.270 nan 0.000 0.441 199 S N 0.603 115.886 115.700 -0.695 0.000 2.545 199 S HA 0.111 4.581 4.470 0.000 0.000 0.275 199 S C 0.691 174.917 174.600 -0.622 0.000 1.299 199 S CA -0.410 57.412 58.200 -0.630 0.000 1.048 199 S CB 0.398 63.378 63.200 -0.366 0.000 0.938 199 S HN 0.667 nan 8.310 nan 0.000 0.496 200 H N 4.034 122.795 119.070 -0.515 0.000 2.387 200 H HA -0.073 4.483 4.556 0.000 0.000 0.299 200 H C 2.313 177.208 175.328 -0.721 0.000 1.090 200 H CA 1.688 57.316 56.048 -0.699 0.000 1.332 200 H CB -0.783 28.542 29.762 -0.728 0.000 1.386 200 H HN 0.779 nan 8.280 nan 0.000 0.516 201 A N 1.020 123.610 122.820 -0.383 0.000 2.076 201 A HA -0.148 4.172 4.320 0.000 0.000 0.220 201 A C 1.341 178.727 177.584 -0.331 0.000 1.160 201 A CA 1.706 53.539 52.037 -0.340 0.000 0.653 201 A CB -0.111 18.757 19.000 -0.220 0.000 0.801 201 A HN 0.252 nan 8.150 nan 0.000 0.455 202 D N -0.224 119.974 120.400 -0.337 0.000 2.340 202 D HA 0.067 4.707 4.640 0.000 0.000 0.217 202 D C 0.772 176.897 176.300 -0.292 0.000 1.081 202 D CA 0.818 54.650 54.000 -0.281 0.000 0.842 202 D CB -0.387 40.261 40.800 -0.253 0.000 0.934 202 D HN 0.519 nan 8.370 nan 0.000 0.511 203 T N -0.532 113.790 114.554 -0.386 0.000 2.891 203 T HA 0.214 4.564 4.350 0.000 0.000 0.296 203 T C 0.725 175.274 174.700 -0.252 0.000 1.025 203 T CA -0.658 61.235 62.100 -0.345 0.000 1.149 203 T CB 0.771 69.325 68.868 -0.523 0.000 1.007 203 T HN 0.139 nan 8.240 nan 0.000 0.528 204 A N 3.415 126.134 122.820 -0.169 0.000 2.587 204 A HA 0.359 4.679 4.320 0.000 0.000 0.233 204 A C 1.323 178.836 177.584 -0.119 0.000 1.049 204 A CA 0.256 52.218 52.037 -0.124 0.000 0.754 204 A CB -0.205 18.744 19.000 -0.084 0.000 0.977 204 A HN 1.044 nan 8.150 nan 0.000 0.509 205 T N 0.055 114.548 114.554 -0.101 0.000 3.028 205 T HA 0.073 4.423 4.350 0.000 0.000 0.262 205 T C 1.687 176.352 174.700 -0.058 0.000 0.916 205 T CA 0.290 62.339 62.100 -0.085 0.000 0.873 205 T CB -0.064 68.742 68.868 -0.103 0.000 1.232 205 T HN 0.650 nan 8.240 nan 0.000 0.529 206 K N 1.893 122.259 120.400 -0.057 0.000 2.015 206 K HA 0.232 4.553 4.320 0.000 0.000 0.215 206 K C -0.242 176.338 176.600 -0.033 0.000 1.027 206 K CA 0.796 57.057 56.287 -0.043 0.000 0.960 206 K CB -0.071 32.402 32.500 -0.045 0.000 0.798 206 K HN 0.123 nan 8.250 nan 0.000 0.447 207 S N -1.241 114.440 115.700 -0.032 0.000 2.325 207 S HA 0.402 4.872 4.470 0.000 0.000 0.228 207 S C -0.067 174.518 174.600 -0.026 0.000 0.942 207 S CA -0.123 58.063 58.200 -0.024 0.000 1.070 207 S CB 0.914 64.103 63.200 -0.018 0.000 1.232 207 S HN 0.755 nan 8.310 nan 0.000 0.405 208 G N 3.031 111.816 108.800 -0.026 0.000 4.825 208 G HA2 -0.416 3.544 3.960 0.000 0.000 0.224 208 G HA3 -0.416 3.544 3.960 0.000 0.000 0.224 208 G C 0.821 175.698 174.900 -0.039 0.000 1.356 208 G CA 1.132 46.216 45.100 -0.027 0.000 0.966 208 G HN 2.104 nan 8.290 nan 0.000 0.690 209 S N -1.488 114.188 115.700 -0.040 0.000 3.119 209 S HA -0.041 4.429 4.470 0.000 0.000 0.298 209 S C 1.664 176.231 174.600 -0.055 0.000 1.294 209 S CA 2.246 60.416 58.200 -0.049 0.000 1.091 209 S CB -2.736 60.428 63.200 -0.060 0.000 1.271 209 S HN 3.355 nan 8.310 nan 0.000 0.693 210 T N -2.084 112.441 114.554 -0.049 0.000 0.690 210 T HA -0.006 4.344 4.350 0.000 0.000 0.758 210 T C -0.042 174.617 174.700 -0.068 0.000 0.990 210 T CA 0.958 63.028 62.100 -0.050 0.000 3.999 210 T CB -2.278 66.562 68.868 -0.046 0.000 2.259 210 T HN 2.271 nan 8.240 nan 0.000 0.391 211 T N 1.775 116.289 114.554 -0.068 0.000 2.856 211 T HA 0.679 5.029 4.350 0.000 0.000 0.292 211 T C -0.146 174.498 174.700 -0.093 0.000 0.980 211 T CA -0.733 61.312 62.100 -0.091 0.000 1.091 211 T CB 1.305 70.125 68.868 -0.080 0.000 0.936 211 T HN 0.975 nan 8.240 nan 0.000 0.503 212 K N 2.321 122.646 120.400 -0.124 0.000 2.466 212 K HA 0.472 4.792 4.320 0.000 0.000 0.260 212 K C -0.788 175.714 176.600 -0.164 0.000 1.011 212 K CA -1.209 55.006 56.287 -0.121 0.000 0.871 212 K CB 1.518 33.952 32.500 -0.111 0.000 1.404 212 K HN 0.580 nan 8.250 nan 0.000 0.450 213 N N 1.323 119.937 118.700 -0.144 0.000 2.405 213 N HA 0.266 5.006 4.740 0.000 0.000 0.299 213 N C 0.308 175.677 175.510 -0.235 0.000 1.075 213 N CA -0.575 52.368 53.050 -0.177 0.000 0.884 213 N CB 1.631 40.067 38.487 -0.084 0.000 1.194 213 N HN 0.351 nan 8.380 nan 0.000 0.491 214 R N 0.790 121.072 120.500 -0.364 0.000 2.127 214 R HA 0.245 4.586 4.340 0.000 0.000 0.217 214 R C 0.048 175.826 176.300 -0.871 0.000 1.074 214 R CA 0.872 56.567 56.100 -0.674 0.000 0.991 214 R CB -0.065 29.683 30.300 -0.920 0.000 0.895 214 R HN 0.501 nan 8.270 nan 0.000 0.450 215 F N -0.803 119.117 119.950 -0.051 0.000 2.629 215 F HA 0.500 5.027 4.527 0.000 0.000 0.316 215 F C -0.339 175.522 175.800 0.102 0.000 1.081 215 F CA -1.483 56.509 58.000 -0.013 0.000 0.954 215 F CB 2.055 40.997 39.000 -0.098 0.000 1.337 215 F HN -0.344 nan 8.300 nan 0.000 0.474 216 V N 0.080 120.251 119.914 0.428 0.000 2.932 216 V HA 0.936 5.056 4.120 0.000 0.000 0.307 216 V C -1.079 175.211 176.094 0.327 0.000 1.147 216 V CA -0.938 61.591 62.300 0.382 0.000 0.951 216 V CB 1.014 32.957 31.823 0.200 0.000 1.031 216 V HN 0.965 nan 8.190 nan 0.000 0.426 217 V N 0.000 120.068 119.914 0.257 0.000 2.409 217 V HA 0.000 4.120 4.120 0.000 0.000 0.244 217 V CA 0.000 62.333 62.300 0.054 0.000 1.235 217 V CB 0.000 31.742 31.823 -0.134 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556