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 3pgc_1_D DATA FIRST_RESID 4 DATA SEQUENCE EHVIIQAEFY LNPDQSGEFM FDFDGDEIFH VDMAKKETVW RLEEFGRFAS DATA SEQUENCE FEAQGALANI AVDKANLEIM TKRSNYTPIT NVPPEVTVLT NSPVELREPN DATA SEQUENCE VLIcFIDKFT PPVVNVTWLR NGKPVTTGVS ETVFLPREDH LFRKFHYLPF DATA SEQUENCE LPSTEDVYDc RVEHWGLDEP LLKHWEFD 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.280 176.600 -0.533 0.000 1.382 4 E CA 0.000 56.232 56.400 -0.280 0.000 0.976 4 E CB 0.000 29.599 29.700 -0.169 0.000 0.812 5 H N 1.501 120.526 119.070 -0.074 0.000 2.851 5 H HA 0.654 5.208 4.556 -0.003 0.000 0.372 5 H C -1.119 174.115 175.328 -0.158 0.000 1.158 5 H CA -0.740 55.210 56.048 -0.163 0.000 1.159 5 H CB 2.005 31.732 29.762 -0.058 0.000 1.757 5 H HN 0.294 nan 8.280 nan 0.000 0.546 6 V N 3.816 123.649 119.914 -0.135 0.000 2.638 6 V HA 0.398 4.516 4.120 -0.002 0.000 0.306 6 V C 0.000 176.037 176.094 -0.096 0.000 1.052 6 V CA -0.600 61.644 62.300 -0.094 0.000 0.885 6 V CB 2.298 34.054 31.823 -0.111 0.000 0.999 6 V HN 0.528 nan 8.190 nan 0.000 0.424 7 I N 5.530 126.109 120.570 0.014 0.000 2.418 7 I HA 0.527 4.696 4.170 -0.002 0.000 0.287 7 I C -0.892 175.190 176.117 -0.058 0.000 1.008 7 I CA -0.346 61.003 61.300 0.082 0.000 1.104 7 I CB 1.807 39.945 38.000 0.229 0.000 1.264 7 I HN 0.437 nan 8.210 nan 0.000 0.438 8 I N 5.942 126.414 120.570 -0.163 0.000 2.389 8 I HA 0.261 4.429 4.170 -0.002 0.000 0.288 8 I C -0.112 175.614 176.117 -0.651 0.000 0.999 8 I CA -0.591 60.526 61.300 -0.304 0.000 1.129 8 I CB 1.873 39.749 38.000 -0.208 0.000 1.288 8 I HN 0.573 nan 8.210 nan 0.000 0.444 9 Q N 5.900 125.197 119.800 -0.839 0.000 2.337 9 Q HA 0.574 4.912 4.340 -0.002 0.000 0.255 9 Q C -0.925 174.687 176.000 -0.648 0.000 0.997 9 Q CA -0.501 54.614 55.803 -1.147 0.000 0.925 9 Q CB 1.126 29.291 28.738 -0.955 0.000 1.212 9 Q HN 0.796 nan 8.270 nan 0.000 0.436 10 A N 5.094 127.546 122.820 -0.612 0.000 2.304 10 A HA 0.512 4.831 4.320 -0.002 0.000 0.314 10 A C -1.017 176.349 177.584 -0.365 0.000 1.187 10 A CA -0.649 51.180 52.037 -0.346 0.000 0.810 10 A CB 0.928 19.811 19.000 -0.195 0.000 1.183 10 A HN 0.866 nan 8.150 nan 0.000 0.487 11 E N 0.881 120.958 120.200 -0.204 0.000 2.320 11 E HA 0.779 5.127 4.350 -0.002 0.000 0.264 11 E C -1.192 175.471 176.600 0.105 0.000 0.923 11 E CA -0.626 55.707 56.400 -0.112 0.000 0.796 11 E CB 2.397 32.089 29.700 -0.013 0.000 1.262 11 E HN 0.696 nan 8.360 nan 0.000 0.428 12 F N -0.785 119.230 119.950 0.108 0.000 2.678 12 F HA 0.577 5.103 4.527 -0.002 0.000 0.308 12 F C -2.223 173.665 175.800 0.147 0.000 1.118 12 F CA -1.346 56.724 58.000 0.118 0.000 0.959 12 F CB 0.709 39.778 39.000 0.114 0.000 1.305 12 F HN 0.480 nan 8.300 nan 0.000 0.443 13 Y N 2.444 123.035 120.300 0.485 0.000 2.462 13 Y HA 0.784 5.333 4.550 -0.003 0.000 0.346 13 Y C -1.850 174.161 175.900 0.185 0.000 0.976 13 Y CA -1.253 57.053 58.100 0.343 0.000 1.044 13 Y CB 2.023 40.589 38.460 0.176 0.000 1.230 13 Y HN 0.902 nan 8.280 nan 0.000 0.455 14 L N 5.694 126.831 121.223 -0.144 0.000 2.410 14 L HA 0.576 4.914 4.340 -0.002 0.000 0.270 14 L C -1.692 175.166 176.870 -0.019 0.000 0.983 14 L CA -0.449 54.332 54.840 -0.098 0.000 0.822 14 L CB 1.575 43.492 42.059 -0.237 0.000 1.285 14 L HN 0.674 nan 8.230 nan 0.000 0.409 15 N N 4.043 122.791 118.700 0.080 0.000 2.292 15 N HA 0.600 5.338 4.740 -0.002 0.000 0.303 15 N C -2.193 173.348 175.510 0.051 0.000 1.140 15 N CA -1.337 51.775 53.050 0.104 0.000 0.788 15 N CB 2.124 40.701 38.487 0.150 0.000 1.361 15 N HN 0.378 nan 8.380 nan 0.000 0.489 16 P HA 0.192 nan 4.420 nan 0.000 0.255 16 P C -0.309 177.030 177.300 0.064 0.000 1.301 16 P CA 0.257 63.394 63.100 0.061 0.000 0.817 16 P CB 0.363 32.082 31.700 0.032 0.000 1.259 17 D N 0.128 120.558 120.400 0.050 0.000 2.264 17 D HA -0.115 4.524 4.640 -0.002 0.000 0.208 17 D C 0.528 176.837 176.300 0.015 0.000 0.966 17 D CA 0.552 54.577 54.000 0.042 0.000 0.864 17 D CB -0.473 40.355 40.800 0.047 0.000 0.933 17 D HN 0.165 nan 8.370 nan 0.000 0.499 18 Q N -0.503 119.296 119.800 -0.000 0.000 2.463 18 Q HA -0.152 4.186 4.340 -0.002 0.000 0.299 18 Q C -0.954 174.924 176.000 -0.203 0.000 1.353 18 Q CA 0.527 56.336 55.803 0.011 0.000 0.828 18 Q CB -1.935 26.892 28.738 0.148 0.000 1.157 18 Q HN 0.436 nan 8.270 nan 0.000 0.436 19 S N -1.470 113.961 115.700 -0.450 0.000 2.500 19 S HA 0.868 5.337 4.470 -0.002 0.000 0.301 19 S C 0.179 174.557 174.600 -0.371 0.000 1.092 19 S CA -0.220 57.818 58.200 -0.271 0.000 1.030 19 S CB 2.461 65.627 63.200 -0.058 0.000 1.031 19 S HN 0.384 nan 8.310 nan 0.000 0.483 20 G N 0.378 109.077 108.800 -0.169 0.000 2.453 20 G HA2 0.642 4.600 3.960 -0.002 0.000 0.323 20 G HA3 0.642 4.600 3.960 -0.002 0.000 0.323 20 G C -1.439 173.292 174.900 -0.283 0.000 1.198 20 G CA -0.814 44.217 45.100 -0.115 0.000 0.959 20 G HN 0.849 nan 8.290 nan 0.000 0.482 21 E N -0.281 119.527 120.200 -0.654 0.000 2.314 21 E HA 0.648 4.996 4.350 -0.002 0.000 0.272 21 E C -2.156 174.307 176.600 -0.228 0.000 0.884 21 E CA -0.843 55.202 56.400 -0.592 0.000 0.753 21 E CB 2.211 31.210 29.700 -1.168 0.000 1.213 21 E HN 0.275 nan 8.360 nan 0.000 0.432 22 F N 5.619 125.469 119.950 -0.166 0.000 2.671 22 F HA 0.504 5.029 4.527 -0.003 0.000 0.332 22 F C -1.642 174.102 175.800 -0.092 0.000 1.189 22 F CA -0.542 57.412 58.000 -0.076 0.000 0.988 22 F CB 1.250 40.274 39.000 0.039 0.000 1.258 22 F HN 0.571 nan 8.300 nan 0.000 0.471 23 M N 4.355 123.757 119.600 -0.330 0.000 2.618 23 M HA 0.689 5.168 4.480 -0.002 0.000 0.281 23 M C -2.289 173.712 176.300 -0.498 0.000 1.267 23 M CA -0.722 54.383 55.300 -0.325 0.000 0.845 23 M CB 1.854 34.380 32.600 -0.124 0.000 1.732 23 M HN 0.264 nan 8.290 nan 0.000 0.461 24 F N 0.833 120.327 119.950 -0.759 0.000 2.495 24 F HA 0.674 5.200 4.527 -0.002 0.000 0.327 24 F C -0.601 175.066 175.800 -0.221 0.000 1.103 24 F CA -0.232 57.468 58.000 -0.500 0.000 0.949 24 F CB 1.532 40.205 39.000 -0.544 0.000 1.142 24 F HN 0.730 nan 8.300 nan 0.000 0.457 25 D N 3.377 123.761 120.400 -0.027 0.000 2.498 25 D HA 0.243 4.881 4.640 -0.002 0.000 0.247 25 D C -1.784 174.605 176.300 0.148 0.000 1.070 25 D CA -0.258 53.773 54.000 0.051 0.000 0.842 25 D CB 1.743 42.526 40.800 -0.029 0.000 1.361 25 D HN 0.328 nan 8.370 nan 0.000 0.484 26 F N 3.169 123.140 119.950 0.035 0.000 2.477 26 F HA 0.239 4.764 4.527 -0.002 0.000 0.335 26 F C -0.044 175.780 175.800 0.041 0.000 1.130 26 F CA -0.684 57.335 58.000 0.032 0.000 0.948 26 F CB 0.851 39.857 39.000 0.010 0.000 1.154 26 F HN 0.235 nan 8.300 nan 0.000 0.439 27 D N 4.723 124.795 120.400 -0.546 0.000 2.702 27 D HA -0.195 4.444 4.640 -0.002 0.000 0.233 27 D C 1.266 177.497 176.300 -0.114 0.000 1.164 27 D CA 1.890 55.666 54.000 -0.373 0.000 0.638 27 D CB -1.085 39.428 40.800 -0.479 0.000 1.041 27 D HN 1.247 nan 8.370 nan 0.000 0.422 28 G N -0.969 107.802 108.800 -0.048 0.000 2.195 28 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.246 28 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.246 28 G C -0.145 174.800 174.900 0.074 0.000 0.984 28 G CA 0.264 45.375 45.100 0.019 0.000 0.633 28 G HN 0.469 nan 8.290 nan 0.000 0.525 29 D N 0.633 121.099 120.400 0.110 0.000 2.185 29 D HA 0.398 5.036 4.640 -0.002 0.000 0.247 29 D C 0.022 176.433 176.300 0.185 0.000 1.027 29 D CA -0.407 53.679 54.000 0.144 0.000 0.861 29 D CB 1.573 42.479 40.800 0.177 0.000 1.202 29 D HN 0.402 nan 8.370 nan 0.000 0.453 30 E N 2.297 122.602 120.200 0.175 0.000 2.324 30 E HA 0.063 4.412 4.350 -0.002 0.000 0.271 30 E C 0.733 177.518 176.600 0.308 0.000 1.028 30 E CA -0.243 56.272 56.400 0.191 0.000 0.890 30 E CB 0.711 30.515 29.700 0.174 0.000 1.004 30 E HN 0.424 nan 8.360 nan 0.000 0.431 31 I N 4.761 125.500 120.570 0.282 0.000 2.296 31 I HA 0.023 4.191 4.170 -0.002 0.000 0.242 31 I C 0.647 177.118 176.117 0.590 0.000 1.087 31 I CA 0.620 62.176 61.300 0.427 0.000 1.393 31 I CB -0.047 38.134 38.000 0.300 0.000 1.093 31 I HN 0.472 nan 8.210 nan 0.000 0.421 32 F N 0.144 120.179 119.950 0.142 0.000 2.773 32 F HA 0.519 5.044 4.527 -0.002 0.000 0.314 32 F C -0.849 174.932 175.800 -0.032 0.000 1.160 32 F CA -1.144 56.770 58.000 -0.144 0.000 0.920 32 F CB 0.940 39.437 39.000 -0.838 0.000 1.323 32 F HN -0.009 nan 8.300 nan 0.000 0.457 33 H N -0.577 118.513 119.070 0.033 0.000 2.977 33 H HA 0.805 5.360 4.556 -0.002 0.000 0.350 33 H C -2.048 173.409 175.328 0.216 0.000 1.238 33 H CA -1.227 54.840 56.048 0.031 0.000 1.124 33 H CB 1.523 31.293 29.762 0.013 0.000 1.866 33 H HN 0.687 nan 8.280 nan 0.000 0.550 34 V N 1.852 121.969 119.914 0.338 0.000 2.370 34 V HA 0.052 4.170 4.120 -0.002 0.000 0.283 34 V C 0.176 176.432 176.094 0.270 0.000 1.023 34 V CA -0.612 61.808 62.300 0.200 0.000 0.857 34 V CB 1.148 33.061 31.823 0.150 0.000 0.985 34 V HN 0.736 nan 8.190 nan 0.000 0.443 35 D N 5.009 125.528 120.400 0.199 0.000 2.401 35 D HA 0.076 4.714 4.640 -0.002 0.000 0.254 35 D C 0.960 177.337 176.300 0.130 0.000 1.192 35 D CA -0.216 53.907 54.000 0.205 0.000 0.885 35 D CB 1.267 42.157 40.800 0.151 0.000 1.147 35 D HN 0.290 nan 8.370 nan 0.000 0.478 36 M N 3.381 123.053 119.600 0.121 0.000 2.132 36 M HA -0.097 4.381 4.480 -0.002 0.000 0.263 36 M C 1.936 178.286 176.300 0.082 0.000 1.065 36 M CA 0.957 56.315 55.300 0.096 0.000 1.122 36 M CB -1.366 31.288 32.600 0.091 0.000 1.365 36 M HN 0.533 nan 8.290 nan 0.000 0.411 37 A N 0.239 123.108 122.820 0.081 0.000 1.854 37 A HA -0.119 4.199 4.320 -0.002 0.000 0.214 37 A C 2.210 179.831 177.584 0.061 0.000 1.192 37 A CA 1.311 53.390 52.037 0.070 0.000 0.611 37 A CB -0.446 18.596 19.000 0.071 0.000 0.832 37 A HN 0.452 nan 8.150 nan 0.000 0.442 38 K N -0.746 119.692 120.400 0.065 0.000 2.432 38 K HA 0.017 4.336 4.320 -0.002 0.000 0.196 38 K C -0.229 176.396 176.600 0.042 0.000 1.038 38 K CA 0.538 56.856 56.287 0.052 0.000 0.986 38 K CB -0.015 32.517 32.500 0.054 0.000 0.782 38 K HN 0.410 nan 8.250 nan 0.000 0.485 39 K N 1.596 122.025 120.400 0.048 0.000 3.150 39 K HA -0.208 4.111 4.320 -0.002 0.000 0.267 39 K C -0.962 175.650 176.600 0.020 0.000 1.028 39 K CA 1.014 57.322 56.287 0.035 0.000 0.753 39 K CB -1.279 31.237 32.500 0.027 0.000 1.288 39 K HN 0.528 nan 8.250 nan 0.000 0.473 40 E N -1.985 118.228 120.200 0.021 0.000 2.430 40 E HA 0.365 4.713 4.350 -0.002 0.000 0.279 40 E C -0.949 175.632 176.600 -0.032 0.000 1.003 40 E CA -1.251 55.148 56.400 -0.002 0.000 0.801 40 E CB 1.240 30.940 29.700 0.000 0.000 1.313 40 E HN -0.068 nan 8.360 nan 0.000 0.459 41 T N 1.096 115.607 114.554 -0.073 0.000 2.851 41 T HA 0.322 4.671 4.350 -0.002 0.000 0.298 41 T C -0.424 174.096 174.700 -0.300 0.000 0.977 41 T CA -0.338 61.633 62.100 -0.216 0.000 1.126 41 T CB 0.581 69.253 68.868 -0.326 0.000 0.916 41 T HN 0.275 nan 8.240 nan 0.000 0.529 42 V N 4.257 123.914 119.914 -0.429 0.000 2.407 42 V HA 0.360 4.479 4.120 -0.002 0.000 0.291 42 V C -0.694 175.185 176.094 -0.358 0.000 1.018 42 V CA -1.220 60.859 62.300 -0.368 0.000 0.842 42 V CB 1.107 32.639 31.823 -0.485 0.000 0.996 42 V HN 0.871 nan 8.190 nan 0.000 0.426 43 W N 3.531 124.852 121.300 0.035 0.000 2.316 43 W HA 0.543 5.201 4.660 -0.002 0.000 0.321 43 W C 1.373 177.933 176.519 0.069 0.000 1.203 43 W CA -0.464 56.961 57.345 0.132 0.000 1.214 43 W CB 0.900 30.428 29.460 0.113 0.000 1.169 43 W HN 0.477 nan 8.180 nan 0.000 0.561 44 R N 1.350 122.071 120.500 0.368 0.000 2.073 44 R HA 0.139 4.477 4.340 -0.002 0.000 0.229 44 R C 0.057 176.285 176.300 -0.120 0.000 1.120 44 R CA 1.431 57.618 56.100 0.145 0.000 0.967 44 R CB -0.429 30.022 30.300 0.251 0.000 0.862 44 R HN 0.507 nan 8.270 nan 0.000 0.436 45 L N 0.100 121.024 121.223 -0.499 0.000 2.303 45 L HA 0.304 4.643 4.340 -0.002 0.000 0.266 45 L C 1.268 177.905 176.870 -0.388 0.000 1.011 45 L CA -0.762 53.719 54.840 -0.598 0.000 0.818 45 L CB 1.508 42.959 42.059 -1.012 0.000 1.326 45 L HN 0.137 nan 8.230 nan 0.000 0.435 46 E N 1.125 121.177 120.200 -0.246 0.000 2.110 46 E HA -0.251 4.097 4.350 -0.002 0.000 0.193 46 E C 1.388 177.919 176.600 -0.116 0.000 0.988 46 E CA 1.857 58.177 56.400 -0.134 0.000 0.804 46 E CB 0.255 29.897 29.700 -0.097 0.000 0.745 46 E HN 0.765 nan 8.360 nan 0.000 0.458 47 E N -0.720 119.409 120.200 -0.118 0.000 2.106 47 E HA -0.151 4.198 4.350 -0.002 0.000 0.192 47 E C 1.912 178.655 176.600 0.240 0.000 0.984 47 E CA 0.795 57.249 56.400 0.090 0.000 0.806 47 E CB -0.201 29.583 29.700 0.141 0.000 0.750 47 E HN 0.181 nan 8.360 nan 0.000 0.458 48 F N 0.814 120.722 119.950 -0.070 0.000 2.120 48 F HA -0.073 4.453 4.527 -0.003 0.000 0.300 48 F C 2.477 177.856 175.800 -0.701 0.000 1.095 48 F CA 1.352 59.205 58.000 -0.246 0.000 1.249 48 F CB -1.464 37.503 39.000 -0.054 0.000 0.995 48 F HN 0.169 nan 8.300 nan 0.000 0.480 49 G N -0.765 107.652 108.800 -0.638 0.000 2.650 49 G HA2 -0.130 3.828 3.960 -0.002 0.000 0.214 49 G HA3 -0.130 3.828 3.960 -0.002 0.000 0.214 49 G C 1.808 176.431 174.900 -0.462 0.000 1.136 49 G CA -0.075 44.434 45.100 -0.985 0.000 0.789 49 G HN 0.253 nan 8.290 nan 0.000 0.536 50 R N -1.044 119.287 120.500 -0.282 0.000 2.236 50 R HA 0.149 4.487 4.340 -0.002 0.000 0.208 50 R C 1.298 177.295 176.300 -0.504 0.000 1.036 50 R CA 0.563 56.457 56.100 -0.344 0.000 1.001 50 R CB -0.081 30.010 30.300 -0.348 0.000 0.896 50 R HN 0.462 nan 8.270 nan 0.000 0.464 51 F N -0.901 118.897 119.950 -0.253 0.000 2.680 51 F HA 0.356 4.881 4.527 -0.003 0.000 0.290 51 F C 0.770 176.428 175.800 -0.238 0.000 1.114 51 F CA -0.312 57.564 58.000 -0.206 0.000 1.333 51 F CB 0.616 39.513 39.000 -0.172 0.000 1.091 51 F HN -0.143 nan 8.300 nan 0.000 0.606 52 A N -0.318 122.371 122.820 -0.218 0.000 2.515 52 A HA 0.746 5.065 4.320 -0.002 0.000 0.296 52 A C -0.566 176.882 177.584 -0.226 0.000 1.094 52 A CA -0.247 51.664 52.037 -0.210 0.000 0.718 52 A CB 1.145 20.045 19.000 -0.168 0.000 1.307 52 A HN 0.044 nan 8.150 nan 0.000 0.408 53 S N -0.271 115.466 115.700 0.061 0.000 2.632 53 S HA 0.887 5.356 4.470 -0.002 0.000 0.289 53 S C -1.080 173.700 174.600 0.300 0.000 1.115 53 S CA -0.557 57.782 58.200 0.231 0.000 0.889 53 S CB 1.605 64.846 63.200 0.067 0.000 1.116 53 S HN 1.668 nan 8.310 nan 0.000 0.486 54 F N 0.909 120.859 119.950 0.000 0.000 2.604 54 F HA 0.565 5.091 4.527 -0.003 0.000 0.316 54 F C -1.051 174.619 175.800 -0.216 0.000 1.136 54 F CA -0.469 57.378 58.000 -0.255 0.000 0.989 54 F CB 1.842 40.366 39.000 -0.794 0.000 1.258 54 F HN 0.776 nan 8.300 nan 0.000 0.451 55 E N 4.621 124.275 120.200 -0.910 0.000 2.052 55 E HA 0.497 4.845 4.350 -0.002 0.000 0.283 55 E C 0.436 176.677 176.600 -0.599 0.000 1.071 55 E CA 0.373 56.426 56.400 -0.578 0.000 0.851 55 E CB 1.311 30.754 29.700 -0.427 0.000 1.066 55 E HN 0.709 nan 8.360 nan 0.000 0.396 56 A N 4.753 127.438 122.820 -0.225 0.000 2.024 56 A HA -0.246 4.073 4.320 -0.002 0.000 0.220 56 A C 1.769 179.286 177.584 -0.112 0.000 1.164 56 A CA 1.577 53.574 52.037 -0.068 0.000 0.643 56 A CB -0.425 18.566 19.000 -0.015 0.000 0.806 56 A HN 0.796 nan 8.150 nan 0.000 0.451 57 Q N -0.824 118.894 119.800 -0.136 0.000 2.152 57 Q HA -0.174 4.164 4.340 -0.002 0.000 0.206 57 Q C 2.169 178.111 176.000 -0.097 0.000 0.985 57 Q CA 1.293 57.039 55.803 -0.096 0.000 0.863 57 Q CB -0.447 28.240 28.738 -0.084 0.000 0.904 57 Q HN 0.717 nan 8.270 nan 0.000 0.422 58 G N 0.730 109.437 108.800 -0.154 0.000 2.408 58 G HA2 -0.183 3.775 3.960 -0.002 0.000 0.217 58 G HA3 -0.183 3.775 3.960 -0.002 0.000 0.217 58 G C 1.512 176.374 174.900 -0.063 0.000 1.150 58 G CA 0.813 45.855 45.100 -0.096 0.000 0.776 58 G HN 0.419 nan 8.290 nan 0.000 0.542 59 A N 0.809 123.510 122.820 -0.198 0.000 1.902 59 A HA 0.056 4.374 4.320 -0.002 0.000 0.217 59 A C 2.424 179.945 177.584 -0.105 0.000 1.181 59 A CA 1.258 53.011 52.037 -0.473 0.000 0.623 59 A CB -0.441 17.953 19.000 -1.009 0.000 0.818 59 A HN 0.335 nan 8.150 nan 0.000 0.443 60 L N -0.840 120.350 121.223 -0.055 0.000 2.012 60 L HA -0.266 4.072 4.340 -0.002 0.000 0.210 60 L C 3.141 180.039 176.870 0.046 0.000 1.073 60 L CA 1.479 56.332 54.840 0.021 0.000 0.748 60 L CB -0.899 41.168 42.059 0.014 0.000 0.891 60 L HN 0.487 nan 8.230 nan 0.000 0.431 61 A N 0.165 123.002 122.820 0.028 0.000 1.902 61 A HA -0.239 4.080 4.320 -0.002 0.000 0.217 61 A C 2.020 179.649 177.584 0.074 0.000 1.181 61 A CA 2.110 54.172 52.037 0.041 0.000 0.623 61 A CB -0.628 18.389 19.000 0.028 0.000 0.818 61 A HN 0.414 nan 8.150 nan 0.000 0.443 62 N N 0.099 118.867 118.700 0.114 0.000 2.043 62 N HA -0.134 4.604 4.740 -0.002 0.000 0.193 62 N C 1.516 177.126 175.510 0.167 0.000 1.037 62 N CA 1.490 54.645 53.050 0.176 0.000 0.851 62 N CB -0.367 38.312 38.487 0.320 0.000 1.027 62 N HN 0.340 nan 8.380 nan 0.000 0.422 63 I N 1.202 121.887 120.570 0.192 0.000 2.151 63 I HA -0.263 3.906 4.170 -0.002 0.000 0.243 63 I C 2.188 178.371 176.117 0.110 0.000 1.080 63 I CA 1.058 62.484 61.300 0.211 0.000 1.339 63 I CB -1.614 36.529 38.000 0.238 0.000 1.039 63 I HN 0.085 nan 8.210 nan 0.000 0.409 64 A N 0.370 123.227 122.820 0.062 0.000 1.865 64 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 64 A C 2.530 180.083 177.584 -0.052 0.000 1.191 64 A CA 2.169 54.196 52.037 -0.017 0.000 0.623 64 A CB -1.118 17.886 19.000 0.006 0.000 0.826 64 A HN 0.255 nan 8.150 nan 0.000 0.444 65 V N 0.820 120.735 119.914 0.002 0.000 2.380 65 V HA -0.286 3.832 4.120 -0.002 0.000 0.251 65 V C 2.115 178.203 176.094 -0.010 0.000 1.063 65 V CA 2.371 64.673 62.300 0.003 0.000 1.055 65 V CB -0.862 30.983 31.823 0.037 0.000 0.657 65 V HN 0.519 nan 8.190 nan 0.000 0.455 66 D N -0.334 120.076 120.400 0.016 0.000 2.144 66 D HA -0.152 4.487 4.640 -0.002 0.000 0.200 66 D C 2.140 178.389 176.300 -0.085 0.000 0.978 66 D CA 1.293 55.312 54.000 0.031 0.000 0.833 66 D CB -0.154 40.734 40.800 0.147 0.000 0.961 66 D HN 0.479 nan 8.370 nan 0.000 0.470 67 K N 0.996 121.200 120.400 -0.327 0.000 1.985 67 K HA -0.118 4.200 4.320 -0.002 0.000 0.210 67 K C 2.088 178.509 176.600 -0.297 0.000 1.047 67 K CA 1.411 57.283 56.287 -0.690 0.000 0.932 67 K CB -0.102 31.790 32.500 -1.012 0.000 0.716 67 K HN -0.014 nan 8.250 nan 0.000 0.439 68 A N 1.693 124.397 122.820 -0.192 0.000 1.917 68 A HA -0.216 4.102 4.320 -0.002 0.000 0.219 68 A C 1.787 179.326 177.584 -0.074 0.000 1.182 68 A CA 2.083 54.056 52.037 -0.106 0.000 0.633 68 A CB -0.769 18.189 19.000 -0.069 0.000 0.819 68 A HN 0.480 nan 8.150 nan 0.000 0.448 69 N N -0.466 118.198 118.700 -0.059 0.000 2.331 69 N HA -0.072 4.667 4.740 -0.002 0.000 0.180 69 N C 1.468 176.956 175.510 -0.036 0.000 1.019 69 N CA 1.126 54.155 53.050 -0.035 0.000 0.881 69 N CB -0.505 37.973 38.487 -0.014 0.000 0.972 69 N HN 0.450 nan 8.380 nan 0.000 0.435 70 L N 1.743 122.943 121.223 -0.039 0.000 1.994 70 L HA -0.096 4.242 4.340 -0.002 0.000 0.208 70 L C 1.672 178.513 176.870 -0.048 0.000 1.071 70 L CA 1.808 56.637 54.840 -0.018 0.000 0.745 70 L CB -0.770 41.307 42.059 0.030 0.000 0.892 70 L HN 0.093 nan 8.230 nan 0.000 0.431 71 E N -0.394 119.770 120.200 -0.059 0.000 2.204 71 E HA -0.213 4.135 4.350 -0.002 0.000 0.195 71 E C 2.255 178.800 176.600 -0.093 0.000 0.990 71 E CA 1.457 57.815 56.400 -0.070 0.000 0.821 71 E CB -0.206 29.465 29.700 -0.049 0.000 0.750 71 E HN 0.589 nan 8.360 nan 0.000 0.477 72 I N 0.432 120.958 120.570 -0.072 0.000 2.202 72 I HA -0.257 3.912 4.170 -0.002 0.000 0.242 72 I C 2.413 178.477 176.117 -0.088 0.000 1.091 72 I CA 0.850 62.109 61.300 -0.068 0.000 1.368 72 I CB -0.192 37.781 38.000 -0.045 0.000 1.058 72 I HN 0.207 nan 8.210 nan 0.000 0.410 73 M N 0.009 119.560 119.600 -0.082 0.000 2.200 73 M HA -0.123 4.356 4.480 -0.002 0.000 0.265 73 M C 2.401 178.621 176.300 -0.133 0.000 1.066 73 M CA 1.663 56.913 55.300 -0.084 0.000 1.127 73 M CB -1.233 31.332 32.600 -0.059 0.000 1.379 73 M HN 0.237 nan 8.290 nan 0.000 0.420 74 T N 0.776 115.225 114.554 -0.176 0.000 2.544 74 T HA -0.253 4.095 4.350 -0.002 0.000 0.264 74 T C 1.823 176.236 174.700 -0.478 0.000 1.096 74 T CA 2.165 64.088 62.100 -0.294 0.000 1.181 74 T CB -0.322 68.352 68.868 -0.324 0.000 0.864 74 T HN 0.368 nan 8.240 nan 0.000 0.415 75 K N 0.663 120.730 120.400 -0.555 0.000 2.074 75 K HA -0.238 4.081 4.320 -0.002 0.000 0.209 75 K C 2.431 178.926 176.600 -0.175 0.000 1.048 75 K CA 1.746 57.753 56.287 -0.467 0.000 0.926 75 K CB -0.123 32.250 32.500 -0.213 0.000 0.713 75 K HN 0.111 nan 8.250 nan 0.000 0.444 76 R N 1.053 121.476 120.500 -0.128 0.000 2.097 76 R HA -0.121 4.217 4.340 -0.002 0.000 0.236 76 R C 1.820 178.094 176.300 -0.044 0.000 1.135 76 R CA 2.377 58.439 56.100 -0.062 0.000 0.934 76 R CB -0.614 29.653 30.300 -0.055 0.000 0.846 76 R HN 0.287 nan 8.270 nan 0.000 0.431 77 S N 0.212 115.874 115.700 -0.064 0.000 2.840 77 S HA -0.012 4.457 4.470 -0.002 0.000 0.235 77 S C 0.225 174.826 174.600 0.001 0.000 0.968 77 S CA 0.293 58.475 58.200 -0.030 0.000 1.026 77 S CB -0.980 62.199 63.200 -0.034 0.000 0.788 77 S HN 0.625 nan 8.310 nan 0.000 0.487 78 N N 1.010 119.724 118.700 0.023 0.000 2.716 78 N HA -0.291 4.448 4.740 -0.002 0.000 0.250 78 N C -1.079 174.641 175.510 0.351 0.000 1.033 78 N CA 0.872 54.044 53.050 0.205 0.000 0.727 78 N CB -1.208 37.366 38.487 0.145 0.000 0.950 78 N HN 0.721 nan 8.380 nan 0.000 0.541 79 Y N -3.739 116.558 120.300 -0.005 0.000 3.892 79 Y HA -0.216 4.333 4.550 -0.002 0.000 0.231 79 Y C 0.501 176.396 175.900 -0.009 0.000 1.266 79 Y CA 1.030 59.126 58.100 -0.007 0.000 1.856 79 Y CB -2.550 35.905 38.460 -0.009 0.000 1.578 79 Y HN 0.157 nan 8.280 nan 0.000 0.669 80 T N 2.705 117.305 114.554 0.076 0.000 2.961 80 T HA 0.291 4.639 4.350 -0.002 0.000 0.270 80 T C -1.366 173.352 174.700 0.030 0.000 0.926 80 T CA -0.812 61.316 62.100 0.047 0.000 1.112 80 T CB 0.205 69.087 68.868 0.022 0.000 0.926 80 T HN 0.084 nan 8.240 nan 0.000 0.612 81 P HA 0.254 nan 4.420 nan 0.000 0.271 81 P C 0.161 177.472 177.300 0.019 0.000 1.244 81 P CA -0.793 62.322 63.100 0.025 0.000 0.793 81 P CB 0.640 32.351 31.700 0.018 0.000 0.984 82 I N -0.026 120.557 120.570 0.021 0.000 2.474 82 I HA 0.085 4.253 4.170 -0.002 0.000 0.287 82 I C -0.196 175.948 176.117 0.044 0.000 1.048 82 I CA -0.221 61.098 61.300 0.031 0.000 1.383 82 I CB 0.727 38.749 38.000 0.037 0.000 1.412 82 I HN 0.217 nan 8.210 nan 0.000 0.531 83 T N 7.120 121.703 114.554 0.048 0.000 2.738 83 T HA 0.137 4.486 4.350 -0.002 0.000 0.293 83 T C 0.018 174.775 174.700 0.095 0.000 0.913 83 T CA -0.452 61.682 62.100 0.058 0.000 1.103 83 T CB -0.448 68.447 68.868 0.046 0.000 0.880 83 T HN 0.503 nan 8.240 nan 0.000 0.526 84 N N 2.672 121.443 118.700 0.118 0.000 2.412 84 N HA 0.099 4.837 4.740 -0.002 0.000 0.254 84 N C -0.514 175.121 175.510 0.207 0.000 1.232 84 N CA 0.014 53.183 53.050 0.200 0.000 0.880 84 N CB 0.708 39.299 38.487 0.174 0.000 1.076 84 N HN 0.272 nan 8.380 nan 0.000 0.458 85 V N 4.079 124.163 119.914 0.284 0.000 2.407 85 V HA 0.299 4.418 4.120 -0.002 0.000 0.291 85 V C -2.198 173.987 176.094 0.152 0.000 1.018 85 V CA -1.783 60.620 62.300 0.173 0.000 0.842 85 V CB 1.907 33.791 31.823 0.102 0.000 0.996 85 V HN 0.523 nan 8.190 nan 0.000 0.426 86 P HA 0.209 nan 4.420 nan 0.000 0.271 86 P C -2.589 174.676 177.300 -0.059 0.000 1.216 86 P CA -1.327 61.806 63.100 0.054 0.000 0.771 86 P CB -0.095 31.633 31.700 0.047 0.000 0.864 87 P HA 0.076 nan 4.420 nan 0.000 0.267 87 P C -0.246 176.954 177.300 -0.167 0.000 1.205 87 P CA 0.298 63.270 63.100 -0.213 0.000 0.765 87 P CB 0.611 32.021 31.700 -0.483 0.000 0.828 88 E N 1.233 121.344 120.200 -0.148 0.000 2.338 88 E HA 0.309 4.657 4.350 -0.002 0.000 0.272 88 E C -0.477 175.983 176.600 -0.234 0.000 1.029 88 E CA -0.480 55.828 56.400 -0.153 0.000 0.872 88 E CB 0.786 30.412 29.700 -0.122 0.000 1.015 88 E HN 0.197 nan 8.360 nan 0.000 0.417 89 V N 2.573 122.375 119.914 -0.186 0.000 2.638 89 V HA 0.436 4.555 4.120 -0.002 0.000 0.306 89 V C -0.142 175.889 176.094 -0.106 0.000 1.052 89 V CA -0.648 61.528 62.300 -0.206 0.000 0.885 89 V CB 2.102 33.797 31.823 -0.214 0.000 0.999 89 V HN 0.730 nan 8.190 nan 0.000 0.424 90 T N 3.228 117.744 114.554 -0.065 0.000 2.896 90 T HA 0.777 5.126 4.350 -0.002 0.000 0.297 90 T C -1.792 172.946 174.700 0.064 0.000 1.108 90 T CA -0.376 61.745 62.100 0.035 0.000 1.004 90 T CB 1.937 70.865 68.868 0.100 0.000 1.159 90 T HN 0.417 nan 8.240 nan 0.000 0.499 91 V N 4.719 124.693 119.914 0.099 0.000 2.525 91 V HA 0.662 4.781 4.120 -0.002 0.000 0.299 91 V C -1.217 174.971 176.094 0.156 0.000 1.034 91 V CA -0.652 61.718 62.300 0.116 0.000 0.863 91 V CB 1.175 33.068 31.823 0.116 0.000 0.999 91 V HN 0.855 nan 8.190 nan 0.000 0.423 92 L N 2.806 124.102 121.223 0.121 0.000 2.341 92 L HA 0.881 5.219 4.340 -0.002 0.000 0.254 92 L C 0.299 177.182 176.870 0.022 0.000 1.040 92 L CA -0.754 54.157 54.840 0.119 0.000 0.837 92 L CB 1.597 43.739 42.059 0.137 0.000 1.425 92 L HN 0.637 nan 8.230 nan 0.000 0.414 93 T N -3.355 111.221 114.554 0.036 0.000 2.922 93 T HA 0.210 4.559 4.350 -0.002 0.000 0.285 93 T C 0.903 175.649 174.700 0.078 0.000 1.005 93 T CA -0.418 61.694 62.100 0.021 0.000 1.061 93 T CB 0.893 69.807 68.868 0.077 0.000 1.007 93 T HN 0.681 nan 8.240 nan 0.000 0.502 94 N N 1.266 120.013 118.700 0.078 0.000 2.132 94 N HA -0.167 4.571 4.740 -0.002 0.000 0.191 94 N C 0.590 176.131 175.510 0.052 0.000 1.015 94 N CA 1.785 54.877 53.050 0.069 0.000 0.864 94 N CB -0.153 38.361 38.487 0.044 0.000 1.006 94 N HN 0.937 nan 8.380 nan 0.000 0.430 95 S N -1.511 114.221 115.700 0.054 0.000 2.643 95 S HA 0.558 5.027 4.470 -0.002 0.000 0.270 95 S C -3.139 171.508 174.600 0.079 0.000 1.166 95 S CA -1.244 56.987 58.200 0.051 0.000 0.815 95 S CB 1.805 65.019 63.200 0.023 0.000 1.139 95 S HN -0.099 nan 8.310 nan 0.000 0.472 96 P HA 0.292 nan 4.420 nan 0.000 0.267 96 P C -0.623 176.754 177.300 0.129 0.000 1.205 96 P CA -0.332 62.832 63.100 0.108 0.000 0.765 96 P CB 0.298 32.047 31.700 0.082 0.000 0.828 97 V N 4.135 124.175 119.914 0.209 0.000 2.614 97 V HA 0.165 4.283 4.120 -0.002 0.000 0.291 97 V C 0.692 176.968 176.094 0.304 0.000 1.049 97 V CA 0.174 62.643 62.300 0.283 0.000 1.038 97 V CB 0.321 32.466 31.823 0.537 0.000 0.980 97 V HN 0.505 nan 8.190 nan 0.000 0.481 98 E N 3.443 123.775 120.200 0.220 0.000 2.266 98 E HA 0.464 4.813 4.350 -0.002 0.000 0.268 98 E C -0.758 175.889 176.600 0.079 0.000 0.879 98 E CA -0.873 55.642 56.400 0.192 0.000 0.762 98 E CB 2.695 32.449 29.700 0.090 0.000 1.199 98 E HN 0.481 nan 8.360 nan 0.000 0.422 99 L N 2.662 123.865 121.223 -0.034 0.000 2.514 99 L HA 0.013 4.352 4.340 -0.002 0.000 0.280 99 L C 1.170 177.973 176.870 -0.111 0.000 1.223 99 L CA 0.569 55.278 54.840 -0.219 0.000 0.864 99 L CB -0.063 41.806 42.059 -0.318 0.000 1.118 99 L HN 0.603 nan 8.230 nan 0.000 0.494 100 R N 0.487 120.919 120.500 -0.114 0.000 3.989 100 R HA -0.166 4.172 4.340 -0.002 0.000 0.377 100 R C -0.427 175.820 176.300 -0.089 0.000 1.158 100 R CA 0.799 56.848 56.100 -0.086 0.000 1.035 100 R CB -1.400 28.861 30.300 -0.065 0.000 1.557 100 R HN 0.641 nan 8.270 nan 0.000 0.551 101 E N 1.003 121.138 120.200 -0.107 0.000 2.155 101 E HA 0.279 4.627 4.350 -0.002 0.000 0.264 101 E C -2.442 174.043 176.600 -0.191 0.000 0.886 101 E CA -2.149 54.185 56.400 -0.110 0.000 0.752 101 E CB 1.847 31.506 29.700 -0.067 0.000 1.133 101 E HN -0.091 nan 8.360 nan 0.000 0.414 102 P HA 0.014 nan 4.420 nan 0.000 0.267 102 P C -0.475 176.643 177.300 -0.303 0.000 1.200 102 P CA 0.212 63.153 63.100 -0.264 0.000 0.772 102 P CB 0.616 32.213 31.700 -0.172 0.000 0.855 103 N N 0.577 118.999 118.700 -0.463 0.000 3.106 103 N HA 0.438 5.177 4.740 -0.002 0.000 0.253 103 N C -2.058 173.298 175.510 -0.256 0.000 1.506 103 N CA -0.373 52.446 53.050 -0.385 0.000 0.876 103 N CB 1.727 39.913 38.487 -0.502 0.000 1.452 103 N HN -0.031 nan 8.380 nan 0.000 0.542 104 V N 1.617 121.525 119.914 -0.009 0.000 2.638 104 V HA 0.512 4.630 4.120 -0.002 0.000 0.306 104 V C -0.047 176.112 176.094 0.109 0.000 1.052 104 V CA -0.740 61.618 62.300 0.097 0.000 0.885 104 V CB 1.848 33.690 31.823 0.033 0.000 0.999 104 V HN 0.477 nan 8.190 nan 0.000 0.424 105 L N 5.071 126.213 121.223 -0.135 0.000 2.326 105 L HA 0.550 4.889 4.340 -0.002 0.000 0.278 105 L C -0.605 176.266 176.870 0.002 0.000 1.092 105 L CA -0.214 54.429 54.840 -0.328 0.000 0.810 105 L CB 1.196 42.767 42.059 -0.812 0.000 1.153 105 L HN 0.502 nan 8.230 nan 0.000 0.439 106 I N 2.815 123.471 120.570 0.143 0.000 2.382 106 I HA 0.179 4.348 4.170 -0.002 0.000 0.286 106 I C -0.425 175.837 176.117 0.242 0.000 1.002 106 I CA -0.327 61.109 61.300 0.227 0.000 1.135 106 I CB 1.787 39.923 38.000 0.228 0.000 1.288 106 I HN 0.534 nan 8.210 nan 0.000 0.448 107 c N 7.769 126.514 118.600 0.242 0.000 2.256 107 c HA 0.380 4.949 4.570 -0.002 0.000 0.333 107 c C -0.092 174.002 174.090 0.006 0.000 1.183 107 c CA -0.498 55.831 56.329 0.000 0.000 1.692 107 c CB -0.870 41.416 42.510 -0.375 0.000 2.274 107 c HN 0.583 nan 8.230 nan 0.000 0.509 108 F N 7.875 127.711 119.950 -0.190 0.000 2.404 108 F HA 0.600 5.126 4.527 -0.002 0.000 0.358 108 F C -0.088 175.527 175.800 -0.309 0.000 1.120 108 F CA -1.380 56.392 58.000 -0.379 0.000 1.144 108 F CB 0.412 39.227 39.000 -0.308 0.000 1.133 108 F HN 0.462 nan 8.300 nan 0.000 0.495 109 I N 5.892 126.102 120.570 -0.600 0.000 2.321 109 I HA 0.276 4.445 4.170 -0.002 0.000 0.291 109 I C -0.682 175.064 176.117 -0.619 0.000 0.998 109 I CA -0.519 60.439 61.300 -0.571 0.000 1.227 109 I CB 1.322 39.066 38.000 -0.427 0.000 1.368 109 I HN 0.423 nan 8.210 nan 0.000 0.466 110 D N 5.609 125.674 120.400 -0.557 0.000 2.601 110 D HA 0.329 4.967 4.640 -0.002 0.000 0.230 110 D C -0.707 175.550 176.300 -0.071 0.000 1.106 110 D CA -0.588 53.129 54.000 -0.471 0.000 0.873 110 D CB 1.585 41.895 40.800 -0.816 0.000 1.515 110 D HN 0.380 nan 8.370 nan 0.000 0.468 111 K N 1.364 121.722 120.400 -0.070 0.000 3.451 111 K HA -0.201 4.117 4.320 -0.002 0.000 0.273 111 K C -0.639 175.970 176.600 0.015 0.000 0.944 111 K CA 0.640 56.890 56.287 -0.061 0.000 0.734 111 K CB -1.849 30.617 32.500 -0.056 0.000 1.437 111 K HN 0.385 nan 8.250 nan 0.000 0.454 112 F N -2.505 117.381 119.950 -0.107 0.000 2.664 112 F HA 0.851 5.376 4.527 -0.003 0.000 0.329 112 F C -0.244 175.555 175.800 -0.003 0.000 1.090 112 F CA -0.945 56.949 58.000 -0.177 0.000 0.978 112 F CB 2.384 41.105 39.000 -0.465 0.000 1.378 112 F HN -0.084 nan 8.300 nan 0.000 0.495 113 T N 1.712 116.359 114.554 0.153 0.000 3.230 113 T HA 0.340 4.688 4.350 -0.002 0.000 0.390 113 T C -3.205 171.708 174.700 0.355 0.000 1.761 113 T CA -0.844 61.367 62.100 0.186 0.000 1.129 113 T CB 1.388 70.346 68.868 0.151 0.000 1.583 113 T HN 0.668 nan 8.240 nan 0.000 0.480 114 P HA 0.333 nan 4.420 nan 0.000 0.274 114 P C -2.742 174.439 177.300 -0.199 0.000 1.264 114 P CA -1.111 61.975 63.100 -0.024 0.000 0.795 114 P CB -0.473 31.221 31.700 -0.010 0.000 1.064 115 P HA 0.254 nan 4.420 nan 0.000 0.214 115 P C -0.905 175.721 177.300 -1.123 0.000 1.849 115 P CA -0.006 62.248 63.100 -1.411 0.000 1.022 115 P CB 0.054 30.329 31.700 -2.374 0.000 1.912 116 V N 2.122 121.793 119.914 -0.406 0.000 2.686 116 V HA 0.580 4.699 4.120 -0.002 0.000 0.306 116 V C -0.163 175.841 176.094 -0.149 0.000 1.065 116 V CA -0.783 61.354 62.300 -0.272 0.000 0.894 116 V CB 2.781 34.260 31.823 -0.573 0.000 1.004 116 V HN 0.166 nan 8.190 nan 0.000 0.424 117 V N 1.784 121.694 119.914 -0.008 0.000 3.120 117 V HA 0.685 4.804 4.120 -0.002 0.000 0.303 117 V C -1.034 174.975 176.094 -0.141 0.000 1.238 117 V CA -0.957 61.251 62.300 -0.154 0.000 1.008 117 V CB 2.322 34.014 31.823 -0.219 0.000 1.064 117 V HN 0.741 nan 8.190 nan 0.000 0.434 118 N N 1.000 119.579 118.700 -0.201 0.000 2.417 118 N HA 0.748 5.486 4.740 -0.002 0.000 0.274 118 N C -1.171 174.188 175.510 -0.253 0.000 0.987 118 N CA -0.281 52.668 53.050 -0.168 0.000 0.912 118 N CB 1.830 40.244 38.487 -0.120 0.000 1.177 118 N HN 0.758 nan 8.380 nan 0.000 0.490 119 V N 2.247 121.975 119.914 -0.312 0.000 2.540 119 V HA 0.605 4.723 4.120 -0.002 0.000 0.302 119 V C -0.346 175.519 176.094 -0.382 0.000 1.035 119 V CA -0.537 61.463 62.300 -0.501 0.000 0.873 119 V CB 1.846 33.076 31.823 -0.988 0.000 0.992 119 V HN 0.688 nan 8.190 nan 0.000 0.428 120 T N 2.827 117.153 114.554 -0.380 0.000 2.916 120 T HA 0.503 4.851 4.350 -0.002 0.000 0.298 120 T C -1.076 173.459 174.700 -0.275 0.000 1.031 120 T CA -0.471 61.502 62.100 -0.211 0.000 0.993 120 T CB 1.289 70.099 68.868 -0.098 0.000 1.045 120 T HN 0.543 nan 8.240 nan 0.000 0.454 121 W N 1.950 123.233 121.300 -0.030 0.000 2.448 121 W HA 0.729 5.388 4.660 -0.002 0.000 0.339 121 W C -0.530 176.009 176.519 0.033 0.000 1.124 121 W CA -0.881 56.463 57.345 -0.000 0.000 1.262 121 W CB 0.863 30.332 29.460 0.014 0.000 1.251 121 W HN 0.306 nan 8.180 nan 0.000 0.597 122 L N 3.038 124.470 121.223 0.348 0.000 2.441 122 L HA 0.429 4.768 4.340 -0.002 0.000 0.270 122 L C -0.199 176.803 176.870 0.220 0.000 0.973 122 L CA -0.988 53.981 54.840 0.216 0.000 0.842 122 L CB 1.737 43.871 42.059 0.125 0.000 1.239 122 L HN 0.367 nan 8.230 nan 0.000 0.406 123 R N 4.295 124.879 120.500 0.139 0.000 2.198 123 R HA 0.267 4.605 4.340 -0.002 0.000 0.339 123 R C -0.377 175.874 176.300 -0.082 0.000 1.020 123 R CA -0.355 55.702 56.100 -0.071 0.000 0.864 123 R CB 0.413 30.705 30.300 -0.014 0.000 1.105 123 R HN 0.695 nan 8.270 nan 0.000 0.463 124 N N 3.642 122.262 118.700 -0.134 0.000 2.696 124 N HA -0.203 4.536 4.740 -0.002 0.000 0.256 124 N C 0.704 176.213 175.510 -0.002 0.000 1.031 124 N CA 1.406 54.423 53.050 -0.055 0.000 0.730 124 N CB -1.312 37.141 38.487 -0.058 0.000 0.894 124 N HN 1.079 nan 8.380 nan 0.000 0.544 125 G N -1.404 107.410 108.800 0.024 0.000 2.270 125 G HA2 -0.416 3.543 3.960 -0.002 0.000 0.268 125 G HA3 -0.416 3.543 3.960 -0.002 0.000 0.268 125 G C 0.193 175.116 174.900 0.038 0.000 0.982 125 G CA 1.270 46.392 45.100 0.036 0.000 0.628 125 G HN 0.569 nan 8.290 nan 0.000 0.544 126 K N 1.541 121.964 120.400 0.038 0.000 2.183 126 K HA 0.520 4.839 4.320 -0.002 0.000 0.274 126 K C -2.447 174.196 176.600 0.072 0.000 1.009 126 K CA -2.064 54.251 56.287 0.045 0.000 0.888 126 K CB 1.518 34.039 32.500 0.036 0.000 1.078 126 K HN 0.007 nan 8.250 nan 0.000 0.459 127 P HA -0.032 nan 4.420 nan 0.000 0.265 127 P C -0.975 176.394 177.300 0.114 0.000 1.193 127 P CA -0.143 63.016 63.100 0.097 0.000 0.765 127 P CB 0.623 32.366 31.700 0.071 0.000 0.823 128 V N 3.080 123.091 119.914 0.162 0.000 2.628 128 V HA 0.595 4.713 4.120 -0.002 0.000 0.306 128 V C 0.334 176.516 176.094 0.147 0.000 1.045 128 V CA -0.381 62.006 62.300 0.145 0.000 0.905 128 V CB 1.973 33.889 31.823 0.156 0.000 0.997 128 V HN 0.664 nan 8.190 nan 0.000 0.436 129 T N -1.229 113.386 114.554 0.101 0.000 3.631 129 T HA 0.383 4.732 4.350 -0.002 0.000 0.256 129 T C -0.412 174.325 174.700 0.062 0.000 1.187 129 T CA -0.450 61.709 62.100 0.098 0.000 1.667 129 T CB 0.180 69.106 68.868 0.095 0.000 0.804 129 T HN 0.566 nan 8.240 nan 0.000 0.639 130 T N 1.016 115.592 114.554 0.036 0.000 3.078 130 T HA 0.607 4.955 4.350 -0.002 0.000 0.328 130 T C 1.147 175.841 174.700 -0.010 0.000 0.987 130 T CA -0.061 62.049 62.100 0.017 0.000 1.049 130 T CB 0.756 69.635 68.868 0.019 0.000 1.011 130 T HN 1.081 nan 8.240 nan 0.000 0.463 131 G N 1.942 110.741 108.800 -0.001 0.000 2.179 131 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.260 131 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.260 131 G C 0.371 175.263 174.900 -0.012 0.000 0.977 131 G CA 0.148 45.239 45.100 -0.015 0.000 0.641 131 G HN 1.488 nan 8.290 nan 0.000 0.533 132 V N 0.165 120.083 119.914 0.006 0.000 2.715 132 V HA 0.790 4.908 4.120 -0.002 0.000 0.299 132 V C 0.327 176.503 176.094 0.136 0.000 1.054 132 V CA 0.638 62.971 62.300 0.055 0.000 1.077 132 V CB 1.453 33.342 31.823 0.111 0.000 0.972 132 V HN 1.639 nan 8.190 nan 0.000 0.484 133 S N 3.308 119.137 115.700 0.216 0.000 2.685 133 S HA 0.873 5.342 4.470 -0.002 0.000 0.282 133 S C -0.865 173.875 174.600 0.233 0.000 1.159 133 S CA -0.413 57.906 58.200 0.199 0.000 0.833 133 S CB 2.114 65.400 63.200 0.143 0.000 1.151 133 S HN 1.371 nan 8.310 nan 0.000 0.485 134 E N -0.737 119.528 120.200 0.108 0.000 2.401 134 E HA 0.554 4.903 4.350 -0.002 0.000 0.280 134 E C -0.950 175.638 176.600 -0.021 0.000 1.039 134 E CA -1.116 55.210 56.400 -0.124 0.000 0.814 134 E CB 1.137 30.437 29.700 -0.668 0.000 1.275 134 E HN 0.752 nan 8.360 nan 0.000 0.448 135 T N -1.539 112.995 114.554 -0.033 0.000 2.849 135 T HA 0.587 4.935 4.350 -0.002 0.000 0.276 135 T C 0.981 175.604 174.700 -0.129 0.000 0.971 135 T CA -0.145 61.973 62.100 0.030 0.000 0.949 135 T CB 1.016 69.986 68.868 0.170 0.000 1.093 135 T HN 0.696 nan 8.240 nan 0.000 0.545 136 V N -1.704 118.124 119.914 -0.143 0.000 3.665 136 V HA 0.594 4.713 4.120 -0.002 0.000 0.279 136 V C 0.064 176.063 176.094 -0.158 0.000 1.000 136 V CA -1.265 60.895 62.300 -0.234 0.000 0.935 136 V CB -0.568 31.080 31.823 -0.291 0.000 1.240 136 V HN 0.748 nan 8.190 nan 0.000 0.418 137 F N 1.109 121.122 119.950 0.105 0.000 2.443 137 F HA 0.604 5.130 4.527 -0.002 0.000 0.353 137 F C 0.292 176.263 175.800 0.286 0.000 1.101 137 F CA -0.205 57.928 58.000 0.221 0.000 1.226 137 F CB 0.389 39.486 39.000 0.162 0.000 1.140 137 F HN 0.234 nan 8.300 nan 0.000 0.557 138 L N 5.207 126.712 121.223 0.469 0.000 2.334 138 L HA 0.492 4.831 4.340 -0.002 0.000 0.276 138 L C -2.297 174.713 176.870 0.234 0.000 1.014 138 L CA -2.344 52.689 54.840 0.323 0.000 0.815 138 L CB 1.749 43.985 42.059 0.296 0.000 1.268 138 L HN 0.333 nan 8.230 nan 0.000 0.428 139 P HA 0.210 nan 4.420 nan 0.000 0.271 139 P C -1.093 176.114 177.300 -0.155 0.000 1.218 139 P CA -0.239 62.785 63.100 -0.128 0.000 0.780 139 P CB 0.928 32.574 31.700 -0.089 0.000 0.901 140 R N 1.315 121.640 120.500 -0.291 0.000 2.740 140 R HA 0.180 4.519 4.340 -0.002 0.000 0.282 140 R C 1.276 177.385 176.300 -0.318 0.000 0.969 140 R CA -0.746 55.212 56.100 -0.236 0.000 0.918 140 R CB 1.187 31.351 30.300 -0.227 0.000 1.175 140 R HN 0.380 nan 8.270 nan 0.000 0.464 141 E N 1.783 121.820 120.200 -0.272 0.000 2.086 141 E HA -0.231 4.118 4.350 -0.002 0.000 0.200 141 E C 0.689 176.911 176.600 -0.631 0.000 1.012 141 E CA 2.196 58.386 56.400 -0.351 0.000 0.812 141 E CB -0.037 29.531 29.700 -0.220 0.000 0.743 141 E HN 0.680 nan 8.360 nan 0.000 0.453 142 D N -1.494 118.635 120.400 -0.452 0.000 2.352 142 D HA -0.128 4.510 4.640 -0.002 0.000 0.232 142 D C 0.076 176.142 176.300 -0.390 0.000 1.055 142 D CA 0.512 54.268 54.000 -0.407 0.000 0.891 142 D CB -0.321 40.363 40.800 -0.193 0.000 0.897 142 D HN 0.255 nan 8.370 nan 0.000 0.529 143 H N -1.919 117.007 119.070 -0.238 0.000 3.415 143 H HA -0.153 4.401 4.556 -0.002 0.000 0.213 143 H C 0.233 175.269 175.328 -0.487 0.000 1.091 143 H CA 0.778 56.618 56.048 -0.346 0.000 1.182 143 H CB -2.090 27.544 29.762 -0.214 0.000 1.160 143 H HN 0.318 nan 8.280 nan 0.000 0.319 144 L N -0.559 120.457 121.223 -0.346 0.000 2.600 144 L HA 0.465 4.803 4.340 -0.002 0.000 0.221 144 L C 0.823 177.280 176.870 -0.688 0.000 1.197 144 L CA -0.212 54.410 54.840 -0.364 0.000 0.838 144 L CB 0.254 42.193 42.059 -0.201 0.000 1.474 144 L HN -0.156 nan 8.230 nan 0.000 0.514 145 F N -1.153 118.490 119.950 -0.511 0.000 2.631 145 F HA 0.660 5.185 4.527 -0.003 0.000 0.328 145 F C -0.212 175.325 175.800 -0.438 0.000 1.067 145 F CA -0.821 56.880 58.000 -0.498 0.000 0.969 145 F CB 1.593 40.195 39.000 -0.663 0.000 1.332 145 F HN 0.321 nan 8.300 nan 0.000 0.490 146 R N 1.004 121.580 120.500 0.128 0.000 2.707 146 R HA 0.784 5.123 4.340 -0.002 0.000 0.272 146 R C -1.906 174.584 176.300 0.316 0.000 1.011 146 R CA -1.120 55.106 56.100 0.211 0.000 0.893 146 R CB 2.866 33.324 30.300 0.264 0.000 1.233 146 R HN 0.703 nan 8.270 nan 0.000 0.464 147 K N 1.437 121.947 120.400 0.183 0.000 2.536 147 K HA 0.558 4.876 4.320 -0.002 0.000 0.269 147 K C -1.857 174.720 176.600 -0.039 0.000 0.965 147 K CA -0.687 55.677 56.287 0.129 0.000 0.860 147 K CB 2.005 34.524 32.500 0.033 0.000 1.423 147 K HN 0.450 nan 8.250 nan 0.000 0.438 148 F N 1.147 121.130 119.950 0.055 0.000 2.556 148 F HA 0.416 4.941 4.527 -0.002 0.000 0.314 148 F C -0.302 175.304 175.800 -0.323 0.000 1.106 148 F CA -0.584 57.371 58.000 -0.076 0.000 0.911 148 F CB 1.777 40.677 39.000 -0.165 0.000 1.190 148 F HN 0.506 nan 8.300 nan 0.000 0.448 149 H N 0.879 119.834 119.070 -0.192 0.000 2.771 149 H HA 0.699 5.253 4.556 -0.003 0.000 0.367 149 H C -1.476 173.786 175.328 -0.110 0.000 1.172 149 H CA -1.085 54.928 56.048 -0.060 0.000 1.186 149 H CB 1.745 31.569 29.762 0.104 0.000 1.790 149 H HN 0.457 nan 8.280 nan 0.000 0.556 150 Y N 0.339 120.952 120.300 0.521 0.000 2.504 150 Y HA 0.446 4.994 4.550 -0.002 0.000 0.344 150 Y C -1.280 174.473 175.900 -0.244 0.000 1.023 150 Y CA -0.944 57.255 58.100 0.166 0.000 1.020 150 Y CB 1.881 40.379 38.460 0.063 0.000 1.282 150 Y HN 0.356 nan 8.280 nan 0.000 0.454 151 L N 5.592 126.542 121.223 -0.454 0.000 2.457 151 L HA 0.657 4.995 4.340 -0.002 0.000 0.266 151 L C -2.960 173.708 176.870 -0.338 0.000 0.979 151 L CA -2.368 52.023 54.840 -0.748 0.000 0.857 151 L CB 1.623 42.656 42.059 -1.711 0.000 1.213 151 L HN 0.258 nan 8.230 nan 0.000 0.418 152 P HA 0.378 nan 4.420 nan 0.000 0.269 152 P C -1.363 175.953 177.300 0.027 0.000 1.215 152 P CA 0.305 63.368 63.100 -0.061 0.000 0.780 152 P CB 0.423 32.077 31.700 -0.077 0.000 0.898 153 F N -0.588 119.219 119.950 -0.237 0.000 2.770 153 F HA 0.523 5.049 4.527 -0.002 0.000 0.313 153 F C -2.456 173.277 175.800 -0.111 0.000 1.154 153 F CA -1.299 56.579 58.000 -0.203 0.000 0.923 153 F CB 0.626 39.384 39.000 -0.403 0.000 1.301 153 F HN -0.018 nan 8.300 nan 0.000 0.449 154 L N 3.192 124.368 121.223 -0.078 0.000 2.277 154 L HA 0.501 4.840 4.340 -0.002 0.000 0.284 154 L C -2.460 174.409 176.870 -0.002 0.000 1.028 154 L CA -1.815 52.935 54.840 -0.150 0.000 0.835 154 L CB 1.612 43.654 42.059 -0.028 0.000 1.215 154 L HN 0.388 nan 8.230 nan 0.000 0.425 155 P HA 0.047 nan 4.420 nan 0.000 0.265 155 P C -0.697 176.647 177.300 0.073 0.000 1.222 155 P CA 0.067 63.272 63.100 0.174 0.000 0.767 155 P CB 0.694 32.450 31.700 0.094 0.000 0.801 156 S N 0.676 116.482 115.700 0.176 0.000 2.600 156 S HA 0.436 4.904 4.470 -0.002 0.000 0.300 156 S C 1.250 175.840 174.600 -0.017 0.000 1.087 156 S CA -0.214 57.987 58.200 0.001 0.000 0.965 156 S CB 1.065 64.296 63.200 0.052 0.000 1.089 156 S HN 0.393 nan 8.310 nan 0.000 0.496 157 T N -1.175 113.313 114.554 -0.111 0.000 2.867 157 T HA -0.028 4.321 4.350 -0.002 0.000 0.268 157 T C 1.323 176.056 174.700 0.054 0.000 1.057 157 T CA 1.336 63.437 62.100 0.001 0.000 1.136 157 T CB -0.675 68.191 68.868 -0.003 0.000 0.874 157 T HN 0.715 nan 8.240 nan 0.000 0.466 158 E N 1.263 121.482 120.200 0.032 0.000 2.204 158 E HA -0.059 4.289 4.350 -0.002 0.000 0.195 158 E C -0.105 176.511 176.600 0.027 0.000 0.990 158 E CA 0.783 57.200 56.400 0.029 0.000 0.821 158 E CB 0.134 29.845 29.700 0.018 0.000 0.750 158 E HN 0.527 nan 8.360 nan 0.000 0.477 159 D N -0.716 119.713 120.400 0.049 0.000 2.228 159 D HA 0.307 4.946 4.640 -0.002 0.000 0.247 159 D C -1.187 175.074 176.300 -0.066 0.000 0.995 159 D CA -0.406 53.568 54.000 -0.044 0.000 0.903 159 D CB 2.186 42.941 40.800 -0.076 0.000 1.205 159 D HN -0.175 nan 8.370 nan 0.000 0.459 160 V N 2.133 121.897 119.914 -0.251 0.000 2.709 160 V HA 0.486 4.605 4.120 -0.002 0.000 0.308 160 V C -1.621 174.254 176.094 -0.365 0.000 1.062 160 V CA -0.468 61.737 62.300 -0.159 0.000 0.901 160 V CB 1.335 33.171 31.823 0.021 0.000 1.003 160 V HN 0.427 nan 8.190 nan 0.000 0.425 161 Y N 3.049 123.345 120.300 -0.007 0.000 2.499 161 Y HA 0.702 5.250 4.550 -0.003 0.000 0.347 161 Y C -0.155 175.710 175.900 -0.058 0.000 0.987 161 Y CA -0.912 57.204 58.100 0.027 0.000 1.044 161 Y CB 2.170 40.673 38.460 0.072 0.000 1.245 161 Y HN 0.512 nan 8.280 nan 0.000 0.461 162 D N 0.811 121.349 120.400 0.230 0.000 2.879 162 D HA 0.237 4.875 4.640 -0.002 0.000 0.236 162 D C -1.520 174.806 176.300 0.044 0.000 1.171 162 D CA -0.295 53.781 54.000 0.127 0.000 0.868 162 D CB 2.703 43.572 40.800 0.115 0.000 1.598 162 D HN 0.558 nan 8.370 nan 0.000 0.497 163 c N 3.119 121.643 118.600 -0.126 0.000 2.251 163 c HA 0.469 5.038 4.570 -0.002 0.000 0.323 163 c C 0.177 174.074 174.090 -0.320 0.000 1.241 163 c CA -0.563 55.502 56.329 -0.440 0.000 1.601 163 c CB -0.449 41.685 42.510 -0.628 0.000 2.251 163 c HN 0.487 nan 8.230 nan 0.000 0.488 164 R N 4.959 125.266 120.500 -0.322 0.000 2.229 164 R HA 0.643 4.982 4.340 -0.002 0.000 0.332 164 R C -1.184 174.941 176.300 -0.292 0.000 0.989 164 R CA -0.283 55.677 56.100 -0.233 0.000 0.842 164 R CB 0.983 31.193 30.300 -0.149 0.000 1.119 164 R HN 0.686 nan 8.270 nan 0.000 0.456 165 V N 4.166 123.921 119.914 -0.265 0.000 2.459 165 V HA 0.295 4.413 4.120 -0.002 0.000 0.295 165 V C -0.291 175.670 176.094 -0.221 0.000 1.029 165 V CA -0.711 61.412 62.300 -0.296 0.000 0.874 165 V CB 1.713 33.334 31.823 -0.336 0.000 0.985 165 V HN 0.776 nan 8.190 nan 0.000 0.438 166 E N 3.735 123.800 120.200 -0.224 0.000 2.114 166 E HA 0.405 4.753 4.350 -0.002 0.000 0.266 166 E C -0.957 175.518 176.600 -0.209 0.000 0.896 166 E CA -0.389 55.905 56.400 -0.176 0.000 0.750 166 E CB 1.241 30.851 29.700 -0.151 0.000 1.121 166 E HN 0.699 nan 8.360 nan 0.000 0.413 167 H N 3.641 122.541 119.070 -0.283 0.000 2.689 167 H HA 0.047 4.602 4.556 -0.002 0.000 0.346 167 H C 0.152 175.400 175.328 -0.133 0.000 1.037 167 H CA -0.698 55.148 56.048 -0.336 0.000 1.234 167 H CB 0.805 30.380 29.762 -0.312 0.000 1.572 167 H HN 0.705 nan 8.280 nan 0.000 0.524 168 W N 2.984 123.993 121.300 -0.486 0.000 2.296 168 W HA -0.141 4.519 4.660 -0.001 0.000 0.296 168 W C 1.881 178.280 176.519 -0.200 0.000 1.220 168 W CA 1.529 58.683 57.345 -0.319 0.000 1.223 168 W CB -1.218 28.044 29.460 -0.330 0.000 1.139 168 W HN 0.760 nan 8.180 nan 0.000 0.534 169 G N -0.315 108.501 108.800 0.026 0.000 2.848 169 G HA2 0.156 4.114 3.960 -0.002 0.000 0.208 169 G HA3 0.156 4.114 3.960 -0.002 0.000 0.208 169 G C 0.445 175.426 174.900 0.134 0.000 1.152 169 G CA -0.245 44.953 45.100 0.163 0.000 0.789 169 G HN 0.009 nan 8.290 nan 0.000 0.531 170 L N 0.887 122.174 121.223 0.105 0.000 2.295 170 L HA 0.281 4.619 4.340 -0.002 0.000 0.285 170 L C 0.573 177.466 176.870 0.039 0.000 1.035 170 L CA -0.883 53.990 54.840 0.055 0.000 0.806 170 L CB 1.635 43.709 42.059 0.025 0.000 1.214 170 L HN 0.041 nan 8.230 nan 0.000 0.426 171 D N 2.019 122.434 120.400 0.025 0.000 2.104 171 D HA -0.131 4.507 4.640 -0.002 0.000 0.194 171 D C 0.265 176.572 176.300 0.011 0.000 0.994 171 D CA 1.468 55.479 54.000 0.017 0.000 0.830 171 D CB 0.357 41.162 40.800 0.010 0.000 0.959 171 D HN 0.694 nan 8.370 nan 0.000 0.452 172 E N 0.391 120.593 120.200 0.002 0.000 2.340 172 E HA 0.503 4.852 4.350 -0.002 0.000 0.273 172 E C -2.935 173.653 176.600 -0.020 0.000 0.891 172 E CA -2.269 54.127 56.400 -0.006 0.000 0.757 172 E CB 1.532 31.227 29.700 -0.008 0.000 1.231 172 E HN -0.313 nan 8.360 nan 0.000 0.439 173 P HA -0.099 nan 4.420 nan 0.000 0.259 173 P C -1.038 176.227 177.300 -0.059 0.000 1.163 173 P CA 0.008 63.078 63.100 -0.050 0.000 0.760 173 P CB 0.150 31.824 31.700 -0.044 0.000 0.762 174 L N 5.394 126.566 121.223 -0.085 0.000 2.292 174 L HA 0.374 4.713 4.340 -0.002 0.000 0.284 174 L C -0.679 176.132 176.870 -0.098 0.000 1.065 174 L CA -0.094 54.693 54.840 -0.088 0.000 0.806 174 L CB 0.576 42.567 42.059 -0.113 0.000 1.175 174 L HN 0.204 nan 8.230 nan 0.000 0.431 175 L N 5.863 127.048 121.223 -0.063 0.000 2.377 175 L HA 0.453 4.791 4.340 -0.002 0.000 0.270 175 L C -0.641 176.225 176.870 -0.007 0.000 0.991 175 L CA -0.411 54.403 54.840 -0.043 0.000 0.851 175 L CB 1.124 43.180 42.059 -0.006 0.000 1.218 175 L HN 0.388 nan 8.230 nan 0.000 0.420 176 K N 1.836 122.220 120.400 -0.026 0.000 2.201 176 K HA 0.366 4.684 4.320 -0.002 0.000 0.278 176 K C -0.668 176.002 176.600 0.116 0.000 1.027 176 K CA -0.531 55.776 56.287 0.033 0.000 0.909 176 K CB 1.097 33.591 32.500 -0.009 0.000 1.062 176 K HN 0.431 nan 8.250 nan 0.000 0.465 177 H N 0.565 119.681 119.070 0.076 0.000 2.502 177 H HA 0.518 5.073 4.556 -0.003 0.000 0.338 177 H C -1.372 174.096 175.328 0.233 0.000 1.155 177 H CA -0.466 55.659 56.048 0.130 0.000 1.237 177 H CB 1.020 30.823 29.762 0.068 0.000 1.534 177 H HN 0.647 nan 8.280 nan 0.000 0.523 178 W N 4.176 125.251 121.300 -0.375 0.000 3.256 178 W HA 0.384 5.042 4.660 -0.003 0.000 0.324 178 W C -1.736 174.674 176.519 -0.181 0.000 1.196 178 W CA -0.474 56.790 57.345 -0.134 0.000 1.206 178 W CB 1.423 30.861 29.460 -0.037 0.000 1.385 178 W HN 0.795 nan 8.180 nan 0.000 0.522 179 E N 3.905 123.513 120.200 -0.987 0.000 2.407 179 E HA 0.367 4.716 4.350 -0.002 0.000 0.279 179 E C -1.708 174.087 176.600 -1.341 0.000 1.012 179 E CA -1.195 54.671 56.400 -0.891 0.000 0.800 179 E CB 2.091 31.678 29.700 -0.190 0.000 1.276 179 E HN 0.304 nan 8.360 nan 0.000 0.452 180 F N 1.950 121.412 119.950 -0.814 0.000 2.538 180 F HA 0.173 4.699 4.527 -0.002 0.000 0.371 180 F C 0.178 175.834 175.800 -0.240 0.000 1.087 180 F CA 0.396 58.170 58.000 -0.377 0.000 1.250 180 F CB 0.473 39.491 39.000 0.031 0.000 1.110 180 F HN 0.485 nan 8.300 nan 0.000 0.570 181 D N 0.000 119.949 120.400 -0.752 0.000 6.856 181 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 181 D CA 0.000 53.730 54.000 -0.449 0.000 0.868 181 D CB 0.000 40.564 40.800 -0.393 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683