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 3kiy_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDVALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.312 177.300 0.020 0.000 1.155 2 P CA 0.000 63.112 63.100 0.020 0.000 0.800 2 P CB 0.000 31.719 31.700 0.031 0.000 0.726 3 L N 0.108 121.336 121.223 0.009 0.000 4.379 3 L HA 0.274 4.614 4.340 -0.000 0.000 0.437 3 L C -1.119 175.730 176.870 -0.035 0.000 0.984 3 L CA 0.365 55.206 54.840 0.002 0.000 1.693 3 L CB 0.613 42.673 42.059 0.002 0.000 1.966 3 L HN 0.689 nan 8.230 nan 0.000 0.629 4 D N -0.625 119.745 120.400 -0.051 0.000 2.706 4 D HA 0.569 5.209 4.640 -0.000 0.000 0.225 4 D C -1.097 175.150 176.300 -0.089 0.000 1.241 4 D CA -0.307 53.629 54.000 -0.106 0.000 0.784 4 D CB 2.207 42.956 40.800 -0.084 0.000 1.521 4 D HN -0.186 nan 8.370 nan 0.000 0.461 5 V N 0.326 120.160 119.914 -0.134 0.000 3.258 5 V HA 0.661 4.781 4.120 -0.000 0.000 0.299 5 V C 1.590 177.621 176.094 -0.106 0.000 1.376 5 V CA -0.357 61.894 62.300 -0.081 0.000 1.063 5 V CB 0.748 32.552 31.823 -0.032 0.000 1.103 5 V HN 1.043 nan 8.190 nan 0.000 0.451 6 A N 0.732 123.516 122.820 -0.059 0.000 2.663 6 A HA -0.289 4.031 4.320 -0.000 0.000 0.252 6 A C 1.847 179.384 177.584 -0.078 0.000 1.571 6 A CA 3.065 55.072 52.037 -0.051 0.000 1.056 6 A CB -1.496 17.485 19.000 -0.031 0.000 0.500 6 A HN 1.084 nan 8.150 nan 0.000 0.435 7 L N -1.239 119.962 121.223 -0.036 0.000 2.125 7 L HA -0.398 3.942 4.340 -0.000 0.000 0.234 7 L C 2.621 179.355 176.870 -0.227 0.000 1.110 7 L CA 2.698 57.545 54.840 0.012 0.000 0.832 7 L CB -0.698 41.508 42.059 0.246 0.000 0.922 7 L HN 0.744 nan 8.230 nan 0.000 0.449 8 K N 0.131 120.158 120.400 -0.622 0.000 2.015 8 K HA -0.260 4.060 4.320 -0.000 0.000 0.220 8 K C 2.189 178.482 176.600 -0.512 0.000 1.055 8 K CA 2.121 57.708 56.287 -1.166 0.000 0.951 8 K CB -0.397 31.535 32.500 -0.947 0.000 0.725 8 K HN 0.154 nan 8.250 nan 0.000 0.449 9 R N 0.412 120.805 120.500 -0.178 0.000 2.057 9 R HA -0.009 4.331 4.340 -0.000 0.000 0.229 9 R C 1.343 177.650 176.300 0.012 0.000 1.136 9 R CA 1.605 57.741 56.100 0.060 0.000 0.952 9 R CB -0.110 30.202 30.300 0.019 0.000 0.848 9 R HN 0.117 nan 8.270 nan 0.000 0.430 10 K N 0.062 120.439 120.400 -0.039 0.000 2.720 10 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 10 K C 0.677 177.288 176.600 0.018 0.000 1.000 10 K CA 0.446 56.727 56.287 -0.010 0.000 1.067 10 K CB -0.009 32.484 32.500 -0.012 0.000 0.861 10 K HN 0.342 nan 8.250 nan 0.000 0.492 11 Y N -0.495 119.669 120.300 -0.228 0.000 2.576 11 Y HA -0.015 4.535 4.550 -0.000 0.000 0.282 11 Y C 0.727 176.505 175.900 -0.202 0.000 1.139 11 Y CA 0.078 58.020 58.100 -0.262 0.000 1.265 11 Y CB 0.233 38.440 38.460 -0.422 0.000 1.376 11 Y HN 0.065 nan 8.280 nan 0.000 0.511 12 Y N 2.268 122.312 120.300 -0.427 0.000 2.718 12 Y HA 0.351 4.901 4.550 -0.000 0.000 0.322 12 Y C 0.623 176.386 175.900 -0.228 0.000 1.122 12 Y CA -0.385 57.428 58.100 -0.478 0.000 1.348 12 Y CB -1.030 37.164 38.460 -0.443 0.000 1.174 12 Y HN 0.467 nan 8.280 nan 0.000 0.523 13 E N -1.310 118.898 120.200 0.014 0.000 2.703 13 E HA 0.172 4.522 4.350 -0.000 0.000 0.214 13 E C 0.396 176.999 176.600 0.004 0.000 0.944 13 E CA 0.130 56.541 56.400 0.018 0.000 1.299 13 E CB 0.141 29.864 29.700 0.039 0.000 1.189 13 E HN 0.411 nan 8.360 nan 0.000 0.597 14 E N 0.207 120.408 120.200 0.000 0.000 2.661 14 E HA 0.094 4.444 4.350 -0.000 0.000 0.202 14 E C 1.514 178.135 176.600 0.035 0.000 0.911 14 E CA 0.627 57.037 56.400 0.017 0.000 1.581 14 E CB 1.251 30.963 29.700 0.020 0.000 1.667 14 E HN 0.043 nan 8.360 nan 0.000 0.911 15 V N 1.277 121.217 119.914 0.043 0.000 2.436 15 V HA 0.003 4.123 4.120 -0.000 0.000 0.240 15 V C 2.154 178.280 176.094 0.054 0.000 1.040 15 V CA 0.730 63.090 62.300 0.100 0.000 1.052 15 V CB -0.363 31.607 31.823 0.245 0.000 0.707 15 V HN 0.075 nan 8.190 nan 0.000 0.469 16 R N 0.885 121.321 120.500 -0.106 0.000 2.143 16 R HA -0.162 4.178 4.340 -0.000 0.000 0.239 16 R C 0.339 176.638 176.300 -0.002 0.000 1.126 16 R CA 2.743 58.757 56.100 -0.143 0.000 0.927 16 R CB -2.228 27.909 30.300 -0.272 0.000 0.860 16 R HN 0.445 nan 8.270 nan 0.000 0.433 17 P HA -0.217 nan 4.420 nan 0.000 0.214 17 P C 1.165 178.507 177.300 0.070 0.000 1.172 17 P CA 1.613 64.730 63.100 0.028 0.000 0.925 17 P CB -0.191 31.516 31.700 0.013 0.000 0.793 18 E N 0.235 120.480 120.200 0.076 0.000 2.095 18 E HA -0.212 4.138 4.350 -0.000 0.000 0.212 18 E C 2.180 178.874 176.600 0.156 0.000 1.044 18 E CA 1.688 58.148 56.400 0.100 0.000 0.857 18 E CB -1.336 28.430 29.700 0.109 0.000 0.764 18 E HN 0.196 nan 8.360 nan 0.000 0.462 19 L N 0.247 121.608 121.223 0.229 0.000 2.201 19 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 19 L C 2.358 179.460 176.870 0.387 0.000 1.105 19 L CA 0.973 56.045 54.840 0.388 0.000 0.775 19 L CB -0.473 41.845 42.059 0.433 0.000 0.913 19 L HN 0.306 nan 8.230 nan 0.000 0.440 20 I N -1.843 118.911 120.570 0.307 0.000 2.761 20 I HA -0.109 4.061 4.170 -0.000 0.000 0.261 20 I C 2.392 178.575 176.117 0.110 0.000 1.198 20 I CA 0.699 62.165 61.300 0.277 0.000 1.482 20 I CB -0.464 37.654 38.000 0.197 0.000 1.100 20 I HN 0.215 nan 8.210 nan 0.000 0.445 21 R N 1.637 122.188 120.500 0.087 0.000 2.393 21 R HA 0.186 4.526 4.340 -0.000 0.000 0.244 21 R C 1.594 177.892 176.300 -0.003 0.000 0.920 21 R CA 0.183 56.301 56.100 0.030 0.000 1.076 21 R CB 0.144 30.461 30.300 0.028 0.000 1.119 21 R HN 0.294 nan 8.270 nan 0.000 0.524 22 R N -0.979 119.537 120.500 0.027 0.000 2.191 22 R HA 0.170 4.510 4.340 -0.000 0.000 0.196 22 R C 0.464 176.553 176.300 -0.353 0.000 0.991 22 R CA 0.738 56.794 56.100 -0.074 0.000 1.075 22 R CB 0.341 30.718 30.300 0.129 0.000 1.040 22 R HN 0.103 nan 8.270 nan 0.000 0.526 23 F N -0.840 118.950 119.950 -0.267 0.000 2.767 23 F HA 0.329 4.856 4.527 -0.000 0.000 0.323 23 F C 0.751 176.295 175.800 -0.428 0.000 1.091 23 F CA 0.291 58.056 58.000 -0.392 0.000 1.192 23 F CB 1.018 39.649 39.000 -0.614 0.000 1.056 23 F HN 0.099 nan 8.300 nan 0.000 0.571 24 G N 1.026 109.705 108.800 -0.202 0.000 2.417 24 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.291 24 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.291 24 G C -0.303 174.539 174.900 -0.097 0.000 1.094 24 G CA -0.480 44.553 45.100 -0.113 0.000 1.146 24 G HN 0.158 nan 8.290 nan 0.000 0.519 25 Y N -0.543 119.816 120.300 0.098 0.000 2.262 25 Y HA 0.497 5.047 4.550 -0.000 0.000 0.368 25 Y C 1.797 177.729 175.900 0.054 0.000 1.352 25 Y CA 0.072 58.216 58.100 0.074 0.000 1.760 25 Y CB 0.314 38.808 38.460 0.056 0.000 1.627 25 Y HN 0.329 nan 8.280 nan 0.000 0.606 26 Q N -0.841 119.122 119.800 0.271 0.000 2.379 26 Q HA 0.190 4.530 4.340 -0.000 0.000 0.184 26 Q C -0.644 175.426 176.000 0.116 0.000 0.663 26 Q CA 0.155 56.052 55.803 0.157 0.000 0.870 26 Q CB 0.161 28.986 28.738 0.146 0.000 1.238 26 Q HN 0.600 nan 8.270 nan 0.000 0.475 27 N N 1.163 119.937 118.700 0.124 0.000 2.466 27 N HA 0.183 4.923 4.740 -0.000 0.000 0.294 27 N C 0.820 176.230 175.510 -0.167 0.000 1.129 27 N CA -0.116 52.993 53.050 0.098 0.000 0.931 27 N CB 2.152 40.878 38.487 0.398 0.000 1.193 27 N HN -0.144 nan 8.380 nan 0.000 0.500 28 V N 0.356 119.960 119.914 -0.517 0.000 3.440 28 V HA -0.131 3.989 4.120 -0.000 0.000 0.274 28 V C 0.737 176.197 176.094 -1.056 0.000 1.207 28 V CA 1.299 63.119 62.300 -0.800 0.000 1.183 28 V CB -1.382 29.884 31.823 -0.928 0.000 0.837 28 V HN 0.646 nan 8.190 nan 0.000 0.532 29 W N -0.174 121.103 121.300 -0.038 0.000 3.008 29 W HA 0.165 4.825 4.660 -0.000 0.000 0.273 29 W C 2.265 178.714 176.519 -0.117 0.000 1.012 29 W CA 0.103 57.421 57.345 -0.044 0.000 1.885 29 W CB -0.635 28.814 29.460 -0.018 0.000 1.150 29 W HN -0.016 nan 8.180 nan 0.000 0.564 30 E N 0.816 121.067 120.200 0.085 0.000 2.164 30 E HA -0.251 4.099 4.350 -0.000 0.000 0.206 30 E C 1.006 177.324 176.600 -0.468 0.000 1.032 30 E CA 1.458 57.799 56.400 -0.099 0.000 0.832 30 E CB -0.659 29.030 29.700 -0.019 0.000 0.742 30 E HN -0.026 nan 8.360 nan 0.000 0.460 31 V N 3.286 122.748 119.914 -0.753 0.000 2.506 31 V HA -0.027 4.093 4.120 -0.000 0.000 0.296 31 V C -2.067 173.807 176.094 -0.368 0.000 1.004 31 V CA -1.305 60.413 62.300 -0.970 0.000 1.150 31 V CB 0.161 31.663 31.823 -0.535 0.000 0.911 31 V HN 0.030 nan 8.190 nan 0.000 0.476 32 P HA -0.021 nan 4.420 nan 0.000 0.269 32 P C -0.831 176.520 177.300 0.086 0.000 1.185 32 P CA 0.539 63.599 63.100 -0.066 0.000 0.769 32 P CB 0.347 32.017 31.700 -0.050 0.000 0.809 33 R N 0.559 121.096 120.500 0.061 0.000 2.707 33 R HA 0.477 4.817 4.340 -0.000 0.000 0.272 33 R C -0.901 175.340 176.300 -0.098 0.000 1.011 33 R CA -1.155 54.988 56.100 0.071 0.000 0.893 33 R CB 0.824 31.239 30.300 0.191 0.000 1.233 33 R HN 0.231 nan 8.270 nan 0.000 0.464 34 L N 2.647 123.705 121.223 -0.275 0.000 2.407 34 L HA 0.120 4.460 4.340 -0.000 0.000 0.282 34 L C 1.229 177.971 176.870 -0.213 0.000 1.110 34 L CA 0.722 55.364 54.840 -0.332 0.000 0.863 34 L CB 0.483 42.120 42.059 -0.703 0.000 1.207 34 L HN 0.755 nan 8.230 nan 0.000 0.454 35 E N 3.793 123.916 120.200 -0.130 0.000 2.008 35 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 35 E C 0.224 176.764 176.600 -0.101 0.000 0.986 35 E CA 0.985 57.341 56.400 -0.073 0.000 0.807 35 E CB 0.341 30.019 29.700 -0.037 0.000 0.766 35 E HN 0.469 nan 8.360 nan 0.000 0.450 36 K N -0.614 119.718 120.400 -0.114 0.000 2.660 36 K HA 0.194 4.514 4.320 -0.000 0.000 0.285 36 K C -2.138 174.402 176.600 -0.099 0.000 0.997 36 K CA -0.633 55.584 56.287 -0.117 0.000 0.861 36 K CB 1.297 33.752 32.500 -0.074 0.000 1.469 36 K HN 0.063 nan 8.250 nan 0.000 0.395 37 V N 2.158 122.008 119.914 -0.106 0.000 2.540 37 V HA 0.544 4.664 4.120 -0.000 0.000 0.302 37 V C -1.289 174.742 176.094 -0.105 0.000 1.035 37 V CA -0.627 61.628 62.300 -0.075 0.000 0.873 37 V CB 1.754 33.554 31.823 -0.039 0.000 0.992 37 V HN 0.514 nan 8.190 nan 0.000 0.428 38 V N 7.960 127.827 119.914 -0.077 0.000 2.326 38 V HA 0.435 4.555 4.120 -0.000 0.000 0.281 38 V C 0.063 176.101 176.094 -0.093 0.000 1.015 38 V CA -0.579 61.666 62.300 -0.092 0.000 0.823 38 V CB 1.115 32.902 31.823 -0.059 0.000 1.009 38 V HN 0.833 nan 8.190 nan 0.000 0.436 39 I N 2.324 122.800 120.570 -0.157 0.000 2.886 39 I HA 0.598 4.768 4.170 -0.000 0.000 0.299 39 I C -0.052 176.008 176.117 -0.094 0.000 1.044 39 I CA 0.298 61.517 61.300 -0.135 0.000 1.310 39 I CB 0.966 38.814 38.000 -0.254 0.000 1.441 39 I HN 0.674 nan 8.210 nan 0.000 0.578 40 N N 2.962 121.627 118.700 -0.057 0.000 2.446 40 N HA 0.205 4.944 4.740 -0.000 0.000 0.272 40 N C -0.590 174.903 175.510 -0.029 0.000 1.127 40 N CA -0.502 52.522 53.050 -0.045 0.000 0.896 40 N CB 1.754 40.222 38.487 -0.033 0.000 1.658 40 N HN 0.778 nan 8.380 nan 0.000 0.483 41 Q N 1.727 121.508 119.800 -0.031 0.000 2.178 41 Q HA 0.290 4.630 4.340 -0.000 0.000 0.197 41 Q C 1.071 177.058 176.000 -0.022 0.000 0.998 41 Q CA 1.596 57.386 55.803 -0.022 0.000 0.845 41 Q CB -0.243 28.480 28.738 -0.026 0.000 0.943 41 Q HN 0.953 nan 8.270 nan 0.000 0.514 42 G N 0.100 108.884 108.800 -0.026 0.000 2.345 42 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 42 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 42 G C 0.749 175.630 174.900 -0.031 0.000 1.058 42 G CA 0.337 45.420 45.100 -0.028 0.000 0.632 42 G HN 0.148 nan 8.290 nan 0.000 0.508 43 L N -0.273 120.932 121.223 -0.030 0.000 3.431 43 L HA -0.315 4.025 4.340 -0.000 0.000 0.056 43 L C 2.384 179.225 176.870 -0.048 0.000 4.413 43 L CA 3.857 58.677 54.840 -0.034 0.000 0.544 43 L CB -2.128 39.914 42.059 -0.029 0.000 3.531 43 L HN 2.602 nan 8.230 nan 0.000 0.663 44 G N 1.332 110.104 108.800 -0.046 0.000 2.248 44 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.263 44 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.263 44 G C -0.000 174.862 174.900 -0.063 0.000 1.082 44 G CA 0.556 45.620 45.100 -0.060 0.000 0.863 44 G HN 0.775 nan 8.290 nan 0.000 0.495 45 E N -1.117 119.057 120.200 -0.042 0.000 2.241 45 E HA 0.679 5.029 4.350 -0.000 0.000 0.263 45 E C 0.162 176.750 176.600 -0.020 0.000 0.882 45 E CA -0.522 55.857 56.400 -0.035 0.000 0.769 45 E CB 1.862 31.543 29.700 -0.033 0.000 1.185 45 E HN 1.172 nan 8.360 nan 0.000 0.415 46 A N 2.922 125.735 122.820 -0.012 0.000 2.441 46 A HA 0.083 4.403 4.320 -0.000 0.000 0.209 46 A C 0.532 178.119 177.584 0.005 0.000 1.645 46 A CA -0.385 51.650 52.037 -0.004 0.000 1.362 46 A CB 0.061 19.059 19.000 -0.003 0.000 1.035 46 A HN 0.364 nan 8.150 nan 0.000 0.487 47 K N 0.738 121.143 120.400 0.008 0.000 2.990 47 K HA 0.078 4.398 4.320 -0.000 0.000 0.348 47 K C -0.183 176.429 176.600 0.019 0.000 1.055 47 K CA 0.623 56.923 56.287 0.022 0.000 1.075 47 K CB 0.024 32.541 32.500 0.029 0.000 0.940 47 K HN 0.492 nan 8.250 nan 0.000 0.452 48 E N 0.967 121.181 120.200 0.023 0.000 1.993 48 E HA 0.089 4.439 4.350 -0.000 0.000 0.271 48 E C -1.065 175.543 176.600 0.012 0.000 1.008 48 E CA 0.162 56.573 56.400 0.018 0.000 0.814 48 E CB 0.836 30.549 29.700 0.022 0.000 1.098 48 E HN 0.425 nan 8.360 nan 0.000 0.407 49 D N 1.942 122.347 120.400 0.008 0.000 4.220 49 D HA 0.050 4.690 4.640 -0.000 0.000 0.196 49 D C -0.852 175.448 176.300 0.001 0.000 0.597 49 D CA 0.671 54.673 54.000 0.004 0.000 0.671 49 D CB -0.073 40.729 40.800 0.003 0.000 1.694 49 D HN 0.450 nan 8.370 nan 0.000 0.159 50 A N 1.188 124.010 122.820 0.002 0.000 2.165 50 A HA -0.170 4.150 4.320 -0.000 0.000 0.272 50 A C -0.313 177.270 177.584 -0.002 0.000 1.398 50 A CA 0.412 52.449 52.037 0.000 0.000 0.726 50 A CB -0.900 18.100 19.000 -0.001 0.000 1.179 50 A HN 0.167 nan 8.150 nan 0.000 0.327 51 R N 1.995 122.494 120.500 -0.002 0.000 2.248 51 R HA 0.332 4.672 4.340 -0.000 0.000 0.337 51 R C 1.425 177.722 176.300 -0.006 0.000 1.106 51 R CA -0.581 55.517 56.100 -0.005 0.000 0.959 51 R CB -0.022 30.275 30.300 -0.005 0.000 1.075 51 R HN 0.667 nan 8.270 nan 0.000 0.480 52 I N 1.849 122.415 120.570 -0.007 0.000 2.146 52 I HA -0.170 4.000 4.170 -0.000 0.000 0.231 52 I C 1.452 177.563 176.117 -0.010 0.000 1.063 52 I CA 0.484 61.780 61.300 -0.008 0.000 1.340 52 I CB -0.440 37.555 38.000 -0.008 0.000 1.100 52 I HN 0.420 nan 8.210 nan 0.000 0.403 53 L N 0.798 122.015 121.223 -0.011 0.000 3.737 53 L HA -0.240 4.099 4.340 -0.000 0.000 0.418 53 L C 1.096 177.957 176.870 -0.014 0.000 1.216 53 L CA 0.716 55.548 54.840 -0.013 0.000 0.915 53 L CB -1.841 40.210 42.059 -0.014 0.000 1.834 53 L HN 0.529 nan 8.230 nan 0.000 0.943 54 E N -0.787 119.406 120.200 -0.013 0.000 2.431 54 E HA -0.036 4.314 4.350 -0.000 0.000 0.200 54 E C 1.723 178.315 176.600 -0.014 0.000 0.995 54 E CA 0.385 56.777 56.400 -0.014 0.000 0.915 54 E CB 0.206 29.898 29.700 -0.013 0.000 0.930 54 E HN 0.418 nan 8.360 nan 0.000 0.496 55 K N 1.209 121.602 120.400 -0.013 0.000 2.362 55 K HA -0.137 4.183 4.320 -0.000 0.000 0.202 55 K C 1.666 178.259 176.600 -0.011 0.000 1.045 55 K CA 1.228 57.508 56.287 -0.012 0.000 0.936 55 K CB -0.016 32.476 32.500 -0.012 0.000 0.747 55 K HN 0.149 nan 8.250 nan 0.000 0.467 56 A N -0.129 122.683 122.820 -0.013 0.000 2.147 56 A HA 0.227 4.547 4.320 -0.000 0.000 0.211 56 A C 1.997 179.570 177.584 -0.018 0.000 1.160 56 A CA 0.809 52.838 52.037 -0.012 0.000 0.781 56 A CB -0.095 18.898 19.000 -0.013 0.000 0.842 56 A HN 0.391 nan 8.150 nan 0.000 0.475 57 A N 0.624 123.431 122.820 -0.021 0.000 1.878 57 A HA -0.040 4.280 4.320 -0.000 0.000 0.213 57 A C 2.128 179.694 177.584 -0.029 0.000 1.192 57 A CA 1.403 53.423 52.037 -0.029 0.000 0.619 57 A CB -0.568 18.416 19.000 -0.027 0.000 0.837 57 A HN 0.597 nan 8.150 nan 0.000 0.446 58 Q N 0.152 119.939 119.800 -0.021 0.000 2.119 58 Q HA -0.105 4.235 4.340 -0.000 0.000 0.201 58 Q C 1.508 177.499 176.000 -0.015 0.000 0.972 58 Q CA 1.700 57.492 55.803 -0.018 0.000 0.847 58 Q CB -0.523 28.208 28.738 -0.011 0.000 0.903 58 Q HN 0.708 nan 8.270 nan 0.000 0.433 59 E N 0.294 120.488 120.200 -0.011 0.000 2.265 59 E HA -0.113 4.237 4.350 -0.000 0.000 0.196 59 E C 1.697 178.290 176.600 -0.012 0.000 0.996 59 E CA 0.593 56.991 56.400 -0.002 0.000 0.832 59 E CB -0.032 29.671 29.700 0.005 0.000 0.756 59 E HN 0.338 nan 8.360 nan 0.000 0.491 60 L N 0.203 121.406 121.223 -0.033 0.000 2.162 60 L HA 0.049 4.389 4.340 -0.000 0.000 0.205 60 L C 2.145 178.966 176.870 -0.081 0.000 1.086 60 L CA 1.446 56.246 54.840 -0.068 0.000 0.778 60 L CB -0.754 41.259 42.059 -0.076 0.000 0.928 60 L HN 0.024 nan 8.230 nan 0.000 0.446 61 A N -0.079 122.707 122.820 -0.057 0.000 1.969 61 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 61 A C 1.955 179.521 177.584 -0.030 0.000 1.169 61 A CA 1.036 53.042 52.037 -0.051 0.000 0.635 61 A CB -0.541 18.438 19.000 -0.035 0.000 0.810 61 A HN 0.423 nan 8.150 nan 0.000 0.445 62 L N -0.418 120.795 121.223 -0.015 0.000 2.450 62 L HA -0.066 4.274 4.340 -0.000 0.000 0.224 62 L C 1.981 178.862 176.870 0.017 0.000 1.149 62 L CA 1.471 56.315 54.840 0.006 0.000 0.816 62 L CB -0.520 41.549 42.059 0.016 0.000 0.932 62 L HN 0.725 nan 8.230 nan 0.000 0.449 63 I N -5.884 114.681 120.570 -0.008 0.000 4.227 63 I HA 0.119 4.289 4.170 -0.000 0.000 0.334 63 I C 1.514 177.659 176.117 0.047 0.000 1.341 63 I CA 0.511 61.812 61.300 0.002 0.000 1.123 63 I CB 0.478 38.413 38.000 -0.110 0.000 1.097 63 I HN 0.019 nan 8.210 nan 0.000 0.399 64 T N -1.058 113.482 114.554 -0.023 0.000 2.989 64 T HA 0.481 4.831 4.350 -0.000 0.000 0.250 64 T C 1.264 175.949 174.700 -0.025 0.000 0.981 64 T CA 1.059 63.123 62.100 -0.060 0.000 0.980 64 T CB 0.316 69.013 68.868 -0.285 0.000 1.133 64 T HN 0.618 nan 8.240 nan 0.000 0.489 65 G N 1.190 109.974 108.800 -0.026 0.000 2.953 65 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.201 65 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.201 65 G C 0.057 174.942 174.900 -0.025 0.000 1.501 65 G CA 0.035 45.130 45.100 -0.010 0.000 1.094 65 G HN 0.645 nan 8.290 nan 0.000 0.555 66 Q N 0.927 120.700 119.800 -0.045 0.000 2.526 66 Q HA 0.592 4.932 4.340 -0.000 0.000 0.207 66 Q C -0.333 175.635 176.000 -0.052 0.000 1.078 66 Q CA 0.056 55.832 55.803 -0.045 0.000 1.041 66 Q CB 0.590 29.294 28.738 -0.056 0.000 1.228 66 Q HN 0.422 nan 8.270 nan 0.000 0.603 67 K N 1.551 121.924 120.400 -0.045 0.000 2.159 67 K HA 0.369 4.689 4.320 -0.000 0.000 0.266 67 K C -2.276 174.292 176.600 -0.053 0.000 0.975 67 K CA -1.783 54.477 56.287 -0.044 0.000 0.865 67 K CB 0.869 33.350 32.500 -0.031 0.000 1.087 67 K HN 0.401 nan 8.250 nan 0.000 0.446 68 P HA 0.038 nan 4.420 nan 0.000 0.273 68 P C -1.111 176.162 177.300 -0.045 0.000 1.250 68 P CA -0.493 62.571 63.100 -0.060 0.000 0.793 68 P CB 0.711 32.375 31.700 -0.060 0.000 1.011 69 A N 1.745 124.538 122.820 -0.044 0.000 2.880 69 A HA 0.317 4.637 4.320 -0.000 0.000 0.328 69 A C 0.167 177.733 177.584 -0.030 0.000 1.440 69 A CA -0.697 51.319 52.037 -0.034 0.000 1.068 69 A CB -0.850 18.129 19.000 -0.034 0.000 1.163 69 A HN 0.322 nan 8.150 nan 0.000 0.510 70 V N 2.928 122.826 119.914 -0.026 0.000 2.899 70 V HA -0.109 4.011 4.120 -0.000 0.000 0.293 70 V C 1.019 177.101 176.094 -0.020 0.000 1.114 70 V CA 1.193 63.479 62.300 -0.022 0.000 1.270 70 V CB -1.048 30.764 31.823 -0.019 0.000 0.814 70 V HN 0.817 nan 8.190 nan 0.000 0.457 71 T N 7.211 121.752 114.554 -0.021 0.000 2.944 71 T HA 0.680 5.030 4.350 -0.000 0.000 0.284 71 T C 0.039 174.730 174.700 -0.015 0.000 1.010 71 T CA -0.759 61.330 62.100 -0.019 0.000 1.025 71 T CB 1.297 70.152 68.868 -0.021 0.000 1.079 71 T HN 0.689 nan 8.240 nan 0.000 0.516 72 R N 0.061 120.554 120.500 -0.013 0.000 2.795 72 R HA 0.773 5.113 4.340 -0.000 0.000 0.275 72 R C -0.830 175.465 176.300 -0.009 0.000 0.981 72 R CA -0.999 55.095 56.100 -0.010 0.000 0.917 72 R CB 1.942 32.237 30.300 -0.008 0.000 1.202 72 R HN 0.679 nan 8.270 nan 0.000 0.469 73 A N 1.375 124.191 122.820 -0.006 0.000 2.256 73 A HA 0.444 4.764 4.320 -0.000 0.000 0.318 73 A C 0.124 177.706 177.584 -0.002 0.000 1.103 73 A CA -0.471 51.563 52.037 -0.005 0.000 0.860 73 A CB 0.864 19.862 19.000 -0.003 0.000 1.182 73 A HN 0.786 nan 8.150 nan 0.000 0.501 74 K N 0.172 120.571 120.400 -0.001 0.000 2.312 74 K HA 0.155 4.475 4.320 -0.000 0.000 0.223 74 K C 1.085 177.687 176.600 0.002 0.000 1.043 74 K CA -0.243 56.044 56.287 -0.000 0.000 0.981 74 K CB -0.372 32.127 32.500 -0.001 0.000 1.142 74 K HN 0.459 nan 8.250 nan 0.000 0.463 75 K N 1.312 121.714 120.400 0.003 0.000 2.534 75 K HA 0.007 4.327 4.320 -0.000 0.000 0.240 75 K C 0.064 176.669 176.600 0.009 0.000 0.708 75 K CA 0.919 57.210 56.287 0.006 0.000 0.876 75 K CB -0.312 32.192 32.500 0.007 0.000 0.497 75 K HN 0.116 nan 8.250 nan 0.000 0.997 76 S N -0.211 115.497 115.700 0.013 0.000 2.333 76 S HA 0.245 4.715 4.470 -0.000 0.000 0.250 76 S C -0.513 174.104 174.600 0.028 0.000 0.959 76 S CA -0.566 57.645 58.200 0.019 0.000 1.037 76 S CB 0.499 63.708 63.200 0.015 0.000 1.215 76 S HN 0.328 nan 8.310 nan 0.000 0.410 77 I N 3.866 124.460 120.570 0.041 0.000 2.270 77 I HA 0.032 4.202 4.170 -0.000 0.000 0.300 77 I C 1.595 177.752 176.117 0.067 0.000 1.186 77 I CA -0.034 61.304 61.300 0.062 0.000 1.431 77 I CB 0.384 38.438 38.000 0.090 0.000 1.485 77 I HN 0.781 nan 8.210 nan 0.000 0.650 78 S N 2.791 118.515 115.700 0.040 0.000 2.453 78 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 78 S C 1.437 176.044 174.600 0.013 0.000 1.005 78 S CA 0.656 58.871 58.200 0.024 0.000 0.949 78 S CB -0.183 63.023 63.200 0.009 0.000 0.774 78 S HN 0.617 nan 8.310 nan 0.000 0.510 79 N N 0.971 119.684 118.700 0.021 0.000 2.084 79 N HA 0.092 4.832 4.740 -0.000 0.000 0.190 79 N C -0.330 175.141 175.510 -0.065 0.000 1.030 79 N CA 1.030 54.068 53.050 -0.020 0.000 0.849 79 N CB -0.265 38.235 38.487 0.021 0.000 1.012 79 N HN 0.440 nan 8.380 nan 0.000 0.423 80 F N 1.785 121.733 119.950 -0.003 0.000 2.443 80 F HA 0.324 4.851 4.527 -0.000 0.000 0.369 80 F C 0.301 176.099 175.800 -0.003 0.000 1.090 80 F CA -1.002 56.996 58.000 -0.003 0.000 1.129 80 F CB 0.168 39.166 39.000 -0.003 0.000 1.367 80 F HN -0.132 nan 8.300 nan 0.000 0.465 81 K N 2.036 122.560 120.400 0.207 0.000 2.527 81 K HA -0.261 4.059 4.320 -0.000 0.000 0.132 81 K C -0.208 176.453 176.600 0.100 0.000 1.376 81 K CA 1.003 57.371 56.287 0.135 0.000 0.777 81 K CB -0.724 31.871 32.500 0.159 0.000 0.514 81 K HN 0.544 nan 8.250 nan 0.000 1.025 82 L N 1.294 122.559 121.223 0.070 0.000 4.444 82 L HA -0.314 4.026 4.340 -0.000 0.000 0.550 82 L C 0.594 177.487 176.870 0.039 0.000 1.072 82 L CA 0.850 55.716 54.840 0.043 0.000 0.526 82 L CB -0.837 41.242 42.059 0.032 0.000 0.633 82 L HN 0.728 nan 8.230 nan 0.000 1.083 83 R N 1.433 121.948 120.500 0.026 0.000 3.875 83 R HA 0.501 4.841 4.340 -0.000 0.000 0.255 83 R C 0.111 176.419 176.300 0.013 0.000 0.953 83 R CA -0.493 55.620 56.100 0.021 0.000 0.771 83 R CB -0.003 30.313 30.300 0.027 0.000 1.781 83 R HN 0.266 nan 8.270 nan 0.000 0.393 84 K N -0.867 119.540 120.400 0.011 0.000 3.517 84 K HA -0.178 4.142 4.320 -0.000 0.000 0.320 84 K C 0.128 176.731 176.600 0.005 0.000 0.769 84 K CA 1.966 58.257 56.287 0.007 0.000 1.397 84 K CB -1.174 31.330 32.500 0.007 0.000 1.376 84 K HN 1.290 nan 8.250 nan 0.000 0.456 85 G N -0.884 107.918 108.800 0.004 0.000 2.435 85 G HA2 0.325 4.285 3.960 -0.000 0.000 0.603 85 G HA3 0.325 4.285 3.960 -0.000 0.000 0.603 85 G C -0.263 174.638 174.900 0.000 0.000 1.496 85 G CA 0.089 45.190 45.100 0.002 0.000 0.896 85 G HN 0.324 nan 8.290 nan 0.000 0.657 86 M N 0.729 120.328 119.600 -0.002 0.000 3.090 86 M HA -0.120 4.360 4.480 -0.000 0.000 0.207 86 M C -1.855 174.443 176.300 -0.004 0.000 0.590 86 M CA 2.155 57.453 55.300 -0.003 0.000 0.803 86 M CB -2.271 30.328 32.600 -0.002 0.000 2.819 86 M HN 0.582 nan 8.290 nan 0.000 0.291 87 P HA -0.137 nan 4.420 nan 0.000 0.241 87 P C 0.709 178.004 177.300 -0.009 0.000 0.841 87 P CA 2.294 65.392 63.100 -0.004 0.000 1.115 87 P CB -0.129 31.571 31.700 0.000 0.000 0.725 88 I N -2.107 118.457 120.570 -0.011 0.000 2.863 88 I HA 0.672 4.842 4.170 -0.000 0.000 0.311 88 I C 0.655 176.761 176.117 -0.019 0.000 1.026 88 I CA -0.469 60.821 61.300 -0.017 0.000 1.077 88 I CB 0.528 38.515 38.000 -0.022 0.000 1.262 88 I HN 0.488 nan 8.210 nan 0.000 0.461 89 G N 3.072 111.859 108.800 -0.022 0.000 2.220 89 G HA2 0.381 4.341 3.960 -0.000 0.000 0.232 89 G HA3 0.381 4.341 3.960 -0.000 0.000 0.232 89 G C -2.345 172.539 174.900 -0.025 0.000 1.680 89 G CA -0.648 44.438 45.100 -0.023 0.000 0.922 89 G HN 0.430 nan 8.290 nan 0.000 0.723 90 L N 1.956 123.161 121.223 -0.029 0.000 2.455 90 L HA 1.018 5.358 4.340 -0.000 0.000 0.264 90 L C -0.596 176.249 176.870 -0.041 0.000 0.968 90 L CA -1.137 53.682 54.840 -0.034 0.000 0.827 90 L CB 2.002 44.041 42.059 -0.034 0.000 1.317 90 L HN 0.883 nan 8.230 nan 0.000 0.407 91 R N 3.637 124.108 120.500 -0.048 0.000 2.647 91 R HA 0.580 4.920 4.340 -0.000 0.000 0.260 91 R C -2.490 173.770 176.300 -0.067 0.000 1.154 91 R CA -0.404 55.661 56.100 -0.058 0.000 1.029 91 R CB 1.460 31.732 30.300 -0.047 0.000 1.262 91 R HN 0.487 nan 8.270 nan 0.000 0.437 92 V N 3.830 123.688 119.914 -0.092 0.000 2.656 92 V HA 0.684 4.804 4.120 -0.000 0.000 0.307 92 V C -0.537 175.486 176.094 -0.119 0.000 1.051 92 V CA -0.180 62.060 62.300 -0.101 0.000 0.893 92 V CB 2.337 34.090 31.823 -0.116 0.000 0.999 92 V HN 0.851 nan 8.190 nan 0.000 0.426 93 T N 7.667 122.164 114.554 -0.096 0.000 2.918 93 T HA 0.727 5.077 4.350 -0.000 0.000 0.283 93 T C -0.622 174.013 174.700 -0.109 0.000 1.001 93 T CA -0.328 61.715 62.100 -0.096 0.000 1.041 93 T CB 0.995 69.824 68.868 -0.064 0.000 1.028 93 T HN 0.608 nan 8.240 nan 0.000 0.511 94 L N 1.960 123.115 121.223 -0.114 0.000 2.580 94 L HA 0.525 4.865 4.340 -0.000 0.000 0.266 94 L C -0.245 176.569 176.870 -0.092 0.000 0.955 94 L CA -0.841 53.933 54.840 -0.110 0.000 0.886 94 L CB 1.842 43.798 42.059 -0.171 0.000 1.263 94 L HN 0.436 nan 8.230 nan 0.000 0.406 95 R N 1.257 121.725 120.500 -0.055 0.000 2.873 95 R HA 0.725 5.065 4.340 -0.000 0.000 0.264 95 R C -0.650 175.651 176.300 0.001 0.000 1.026 95 R CA -1.305 54.767 56.100 -0.047 0.000 1.002 95 R CB 1.720 32.014 30.300 -0.010 0.000 1.174 95 R HN 0.646 nan 8.270 nan 0.000 0.488 96 R N 0.559 121.079 120.500 0.033 0.000 2.342 96 R HA -0.357 3.983 4.340 -0.000 0.000 0.302 96 R C -0.286 176.219 176.300 0.342 0.000 0.963 96 R CA 1.099 57.361 56.100 0.270 0.000 0.995 96 R CB -0.500 30.004 30.300 0.340 0.000 0.789 96 R HN 0.924 nan 8.270 nan 0.000 0.420 97 D N -0.281 120.501 120.400 0.637 0.000 4.542 97 D HA -0.309 4.331 4.640 -0.000 0.000 0.206 97 D C 1.221 177.724 176.300 0.338 0.000 0.668 97 D CA 2.730 56.966 54.000 0.393 0.000 1.597 97 D CB -0.717 40.200 40.800 0.196 0.000 0.989 97 D HN 0.737 nan 8.370 nan 0.000 0.426 98 R N 0.606 121.223 120.500 0.196 0.000 2.193 98 R HA -0.022 4.318 4.340 -0.000 0.000 0.229 98 R C 2.327 178.713 176.300 0.143 0.000 1.110 98 R CA 1.529 57.712 56.100 0.139 0.000 0.988 98 R CB -0.990 29.353 30.300 0.072 0.000 0.871 98 R HN 0.636 nan 8.270 nan 0.000 0.458 99 M N -0.219 119.450 119.600 0.116 0.000 2.066 99 M HA -0.157 4.323 4.480 -0.000 0.000 0.259 99 M C 1.404 177.748 176.300 0.074 0.000 1.074 99 M CA 1.898 57.189 55.300 -0.014 0.000 1.114 99 M CB -0.269 32.180 32.600 -0.251 0.000 1.306 99 M HN 0.046 nan 8.290 nan 0.000 0.411 100 W N 0.832 122.170 121.300 0.063 0.000 2.374 100 W HA -0.005 4.655 4.660 -0.000 0.000 0.288 100 W C 1.986 178.536 176.519 0.052 0.000 1.218 100 W CA 0.641 58.008 57.345 0.037 0.000 1.245 100 W CB -0.930 28.530 29.460 -0.000 0.000 1.126 100 W HN 0.222 nan 8.180 nan 0.000 0.545 101 I N -0.721 120.038 120.570 0.316 0.000 2.657 101 I HA -0.276 3.894 4.170 -0.000 0.000 0.261 101 I C 2.041 178.280 176.117 0.203 0.000 1.212 101 I CA 1.276 62.699 61.300 0.205 0.000 1.453 101 I CB -0.539 37.562 38.000 0.168 0.000 1.092 101 I HN 0.027 nan 8.210 nan 0.000 0.452 102 F N 0.942 120.930 119.950 0.064 0.000 2.293 102 F HA 0.035 4.562 4.527 -0.000 0.000 0.272 102 F C 2.198 178.030 175.800 0.053 0.000 1.053 102 F CA 0.790 58.809 58.000 0.032 0.000 1.152 102 F CB -0.153 38.838 39.000 -0.015 0.000 1.119 102 F HN -0.262 nan 8.300 nan 0.000 0.564 103 L N 0.671 121.930 121.223 0.061 0.000 2.137 103 L HA -0.271 4.069 4.340 -0.000 0.000 0.213 103 L C 2.240 179.035 176.870 -0.126 0.000 1.085 103 L CA 1.807 56.609 54.840 -0.062 0.000 0.760 103 L CB -0.704 41.356 42.059 0.002 0.000 0.893 103 L HN 0.345 nan 8.230 nan 0.000 0.434 104 E N 0.863 121.046 120.200 -0.028 0.000 1.998 104 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 104 E C 2.098 178.651 176.600 -0.080 0.000 1.003 104 E CA 1.455 57.838 56.400 -0.028 0.000 0.829 104 E CB -0.145 29.583 29.700 0.047 0.000 0.777 104 E HN 0.139 nan 8.360 nan 0.000 0.460 105 K N -0.364 119.995 120.400 -0.068 0.000 2.520 105 K HA -0.168 4.152 4.320 -0.000 0.000 0.197 105 K C 1.747 178.268 176.600 -0.131 0.000 1.044 105 K CA 0.662 56.906 56.287 -0.071 0.000 0.938 105 K CB -0.095 32.390 32.500 -0.025 0.000 0.767 105 K HN 0.153 nan 8.250 nan 0.000 0.481 106 L N 0.285 121.367 121.223 -0.235 0.000 2.121 106 L HA -0.007 4.333 4.340 -0.000 0.000 0.200 106 L C 1.558 178.335 176.870 -0.155 0.000 1.132 106 L CA 1.142 55.834 54.840 -0.246 0.000 0.782 106 L CB -0.482 41.352 42.059 -0.375 0.000 0.940 106 L HN 0.052 nan 8.230 nan 0.000 0.458 107 L N 0.370 121.500 121.223 -0.155 0.000 2.651 107 L HA -0.142 4.198 4.340 -0.000 0.000 0.236 107 L C 0.840 177.651 176.870 -0.098 0.000 1.173 107 L CA 0.812 55.574 54.840 -0.130 0.000 0.843 107 L CB -0.971 40.943 42.059 -0.242 0.000 0.964 107 L HN 0.442 nan 8.230 nan 0.000 0.454 108 N N -1.757 116.886 118.700 -0.096 0.000 2.234 108 N HA 0.179 4.919 4.740 -0.000 0.000 0.227 108 N C 0.320 175.793 175.510 -0.061 0.000 1.151 108 N CA 0.035 53.045 53.050 -0.068 0.000 0.865 108 N CB 0.929 39.380 38.487 -0.059 0.000 1.066 108 N HN 0.022 nan 8.380 nan 0.000 0.515 109 V N -2.492 117.372 119.914 -0.083 0.000 5.893 109 V HA 0.178 4.298 4.120 -0.000 0.000 0.099 109 V C 1.640 177.632 176.094 -0.170 0.000 1.101 109 V CA 0.269 62.510 62.300 -0.097 0.000 0.792 109 V CB -1.193 30.584 31.823 -0.077 0.000 1.048 109 V HN 0.036 nan 8.190 nan 0.000 0.700 110 A N 1.346 124.012 122.820 -0.255 0.000 2.654 110 A HA -0.322 3.998 4.320 -0.000 0.000 0.228 110 A C 1.974 179.337 177.584 -0.369 0.000 1.418 110 A CA 3.294 55.056 52.037 -0.458 0.000 1.034 110 A CB -1.291 17.431 19.000 -0.464 0.000 0.682 110 A HN 0.625 nan 8.150 nan 0.000 0.524 111 L N -0.214 120.812 121.223 -0.329 0.000 2.010 111 L HA -0.206 4.134 4.340 -0.000 0.000 0.219 111 L C -0.362 176.338 176.870 -0.284 0.000 1.077 111 L CA 2.400 56.955 54.840 -0.474 0.000 0.773 111 L CB -1.888 39.991 42.059 -0.299 0.000 0.892 111 L HN 0.308 nan 8.230 nan 0.000 0.436 112 P HA -0.172 nan 4.420 nan 0.000 0.220 112 P C 0.985 178.265 177.300 -0.034 0.000 1.144 112 P CA 1.319 64.436 63.100 0.027 0.000 0.800 112 P CB -0.010 31.693 31.700 0.004 0.000 0.772 113 R N -0.045 120.382 120.500 -0.121 0.000 2.865 113 R HA 0.301 4.641 4.340 -0.000 0.000 0.370 113 R C -0.539 175.664 176.300 -0.162 0.000 1.168 113 R CA -0.402 55.626 56.100 -0.120 0.000 1.058 113 R CB -0.548 29.676 30.300 -0.126 0.000 1.419 113 R HN 0.226 nan 8.270 nan 0.000 0.580 114 I N 1.438 121.900 120.570 -0.181 0.000 2.378 114 I HA 0.237 4.407 4.170 -0.000 0.000 0.291 114 I C 1.367 177.424 176.117 -0.101 0.000 0.992 114 I CA -0.679 60.500 61.300 -0.203 0.000 1.154 114 I CB 1.599 39.375 38.000 -0.373 0.000 1.315 114 I HN 0.076 nan 8.210 nan 0.000 0.448 115 R N 2.969 123.427 120.500 -0.069 0.000 2.562 115 R HA -0.252 4.088 4.340 -0.000 0.000 0.226 115 R C 0.075 176.382 176.300 0.012 0.000 0.907 115 R CA 1.904 57.989 56.100 -0.024 0.000 0.366 115 R CB -0.700 29.591 30.300 -0.016 0.000 0.654 115 R HN 0.644 nan 8.270 nan 0.000 0.255 116 D N -1.266 119.158 120.400 0.040 0.000 2.567 116 D HA 0.559 5.199 4.640 -0.000 0.000 0.275 116 D C -0.245 176.186 176.300 0.219 0.000 1.195 116 D CA -0.266 53.792 54.000 0.096 0.000 1.087 116 D CB 0.934 41.779 40.800 0.075 0.000 1.165 116 D HN 0.032 nan 8.370 nan 0.000 0.609 117 F N -0.642 119.307 119.950 -0.001 0.000 3.198 117 F HA 0.183 4.710 4.527 -0.000 0.000 0.333 117 F C -0.552 175.255 175.800 0.012 0.000 1.072 117 F CA -0.528 57.475 58.000 0.005 0.000 0.846 117 F CB 0.524 39.523 39.000 -0.001 0.000 1.557 117 F HN 0.426 nan 8.300 nan 0.000 0.446 118 R N 0.728 120.896 120.500 -0.553 0.000 2.273 118 R HA 0.493 4.833 4.340 -0.000 0.000 0.117 118 R C -0.122 175.737 176.300 -0.735 0.000 0.876 118 R CA 0.597 56.410 56.100 -0.479 0.000 2.412 118 R CB 0.807 31.008 30.300 -0.166 0.000 1.475 118 R HN 1.669 nan 8.270 nan 0.000 0.504 119 G N 0.647 108.763 108.800 -1.139 0.000 2.352 119 G HA2 0.161 4.121 3.960 -0.000 0.000 0.302 119 G HA3 0.161 4.121 3.960 -0.000 0.000 0.302 119 G C -1.922 173.039 174.900 0.101 0.000 1.370 119 G CA -0.895 43.852 45.100 -0.588 0.000 0.918 119 G HN -0.012 nan 8.290 nan 0.000 0.610 120 L N 1.879 123.311 121.223 0.348 0.000 2.290 120 L HA 0.309 4.649 4.340 -0.000 0.000 0.284 120 L C 1.122 178.164 176.870 0.286 0.000 1.078 120 L CA -0.948 54.153 54.840 0.434 0.000 0.815 120 L CB 1.256 43.614 42.059 0.499 0.000 1.162 120 L HN 0.725 nan 8.230 nan 0.000 0.435 121 N N 5.911 124.712 118.700 0.168 0.000 2.294 121 N HA -0.039 4.701 4.740 -0.000 0.000 0.248 121 N C -2.017 173.399 175.510 -0.157 0.000 1.242 121 N CA -0.707 52.341 53.050 -0.003 0.000 0.848 121 N CB 1.147 39.602 38.487 -0.053 0.000 1.084 121 N HN 0.390 nan 8.380 nan 0.000 0.457 122 P HA -0.100 nan 4.420 nan 0.000 0.196 122 P C -0.085 176.903 177.300 -0.520 0.000 1.065 122 P CA 0.956 63.736 63.100 -0.533 0.000 0.803 122 P CB -0.505 31.009 31.700 -0.311 0.000 0.673 123 N N 0.183 118.724 118.700 -0.266 0.000 2.961 123 N HA -0.039 4.701 4.740 -0.000 0.000 0.319 123 N C 0.700 176.045 175.510 -0.276 0.000 1.277 123 N CA 0.437 53.393 53.050 -0.156 0.000 1.125 123 N CB -1.112 37.342 38.487 -0.054 0.000 1.406 123 N HN 0.057 nan 8.380 nan 0.000 0.572 124 S N -0.628 114.694 115.700 -0.629 0.000 2.527 124 S HA 0.124 4.594 4.470 -0.000 0.000 0.227 124 S C 0.864 175.145 174.600 -0.532 0.000 1.059 124 S CA -0.333 57.461 58.200 -0.676 0.000 0.919 124 S CB -0.097 62.469 63.200 -1.056 0.000 0.805 124 S HN 0.500 nan 8.310 nan 0.000 0.500 125 F N 1.981 121.754 119.950 -0.294 0.000 2.146 125 F HA 0.239 4.766 4.527 -0.000 0.000 0.298 125 F C 0.566 176.317 175.800 -0.082 0.000 1.096 125 F CA -0.636 57.297 58.000 -0.112 0.000 1.275 125 F CB -1.744 37.297 39.000 0.067 0.000 1.008 125 F HN -0.034 nan 8.300 nan 0.000 0.480 126 D N 0.674 121.374 120.400 0.500 0.000 5.149 126 D HA 0.046 4.686 4.640 -0.000 0.000 0.201 126 D C 1.178 177.549 176.300 0.119 0.000 0.960 126 D CA 1.371 55.510 54.000 0.233 0.000 1.121 126 D CB -0.450 40.396 40.800 0.076 0.000 1.010 126 D HN 0.754 nan 8.370 nan 0.000 0.557 127 G N 4.119 112.963 108.800 0.075 0.000 4.608 127 G HA2 -0.444 3.516 3.960 -0.000 0.000 0.352 127 G HA3 -0.444 3.516 3.960 -0.000 0.000 0.352 127 G C 0.339 175.254 174.900 0.026 0.000 1.395 127 G CA 0.597 45.716 45.100 0.031 0.000 1.148 127 G HN 0.681 nan 8.290 nan 0.000 0.804 128 R N 3.434 123.955 120.500 0.036 0.000 2.723 128 R HA 0.240 4.580 4.340 -0.000 0.000 0.358 128 R C 1.427 177.758 176.300 0.053 0.000 0.966 128 R CA 0.606 56.725 56.100 0.033 0.000 1.022 128 R CB -1.060 29.257 30.300 0.028 0.000 0.945 128 R HN 0.829 nan 8.270 nan 0.000 0.420 129 G N 2.748 111.561 108.800 0.022 0.000 2.902 129 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.240 129 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.240 129 G C -0.261 174.685 174.900 0.076 0.000 1.244 129 G CA -0.243 44.863 45.100 0.010 0.000 0.862 129 G HN 0.787 nan 8.290 nan 0.000 0.603 130 N N -2.543 116.221 118.700 0.107 0.000 4.213 130 N HA -0.176 4.564 4.740 -0.000 0.000 0.325 130 N C -1.119 174.581 175.510 0.317 0.000 2.172 130 N CA 0.535 53.685 53.050 0.167 0.000 2.937 130 N CB -0.733 37.806 38.487 0.087 0.000 0.317 130 N HN 0.833 nan 8.380 nan 0.000 0.727 131 Y N 1.349 121.748 120.300 0.165 0.000 2.377 131 Y HA 0.564 5.114 4.550 -0.000 0.000 0.339 131 Y C -0.647 175.244 175.900 -0.014 0.000 1.011 131 Y CA -0.820 57.335 58.100 0.092 0.000 1.093 131 Y CB 1.110 39.615 38.460 0.076 0.000 1.201 131 Y HN 0.472 nan 8.280 nan 0.000 0.455 132 N N 6.831 125.451 118.700 -0.133 0.000 2.342 132 N HA 0.511 5.251 4.740 -0.000 0.000 0.293 132 N C -1.802 173.641 175.510 -0.112 0.000 1.026 132 N CA -0.539 52.485 53.050 -0.044 0.000 0.857 132 N CB 2.555 40.995 38.487 -0.078 0.000 1.256 132 N HN 0.663 nan 8.380 nan 0.000 0.484 133 L N -1.866 119.411 121.223 0.089 0.000 2.424 133 L HA 0.922 5.262 4.340 -0.000 0.000 0.258 133 L C -0.070 176.856 176.870 0.093 0.000 0.995 133 L CA -0.734 54.171 54.840 0.108 0.000 0.821 133 L CB 1.723 43.965 42.059 0.306 0.000 1.383 133 L HN 0.475 nan 8.230 nan 0.000 0.410 134 G N 1.306 110.145 108.800 0.065 0.000 2.597 134 G HA2 0.780 4.740 3.960 -0.000 0.000 0.317 134 G HA3 0.780 4.740 3.960 -0.000 0.000 0.317 134 G C -1.629 173.309 174.900 0.063 0.000 1.230 134 G CA -0.814 44.321 45.100 0.058 0.000 0.996 134 G HN 0.562 nan 8.290 nan 0.000 0.490 135 L N 0.348 121.607 121.223 0.059 0.000 2.541 135 L HA 0.450 4.790 4.340 -0.000 0.000 0.266 135 L C 1.161 178.049 176.870 0.029 0.000 0.966 135 L CA -0.658 54.206 54.840 0.040 0.000 0.871 135 L CB 1.829 43.939 42.059 0.086 0.000 1.232 135 L HN 0.401 nan 8.230 nan 0.000 0.408 136 R N 0.667 121.169 120.500 0.004 0.000 2.241 136 R HA 0.030 4.370 4.340 -0.000 0.000 0.224 136 R C 0.392 176.698 176.300 0.010 0.000 1.101 136 R CA 0.822 56.925 56.100 0.005 0.000 0.995 136 R CB 0.206 30.504 30.300 -0.002 0.000 0.870 136 R HN 0.629 nan 8.270 nan 0.000 0.463 137 E N -1.024 119.179 120.200 0.006 0.000 2.518 137 E HA 0.129 4.479 4.350 -0.000 0.000 0.241 137 E C 0.790 177.429 176.600 0.065 0.000 0.899 137 E CA -0.364 56.045 56.400 0.016 0.000 0.888 137 E CB 0.939 30.628 29.700 -0.019 0.000 1.426 137 E HN 0.062 nan 8.360 nan 0.000 0.401 138 Q N -0.673 119.176 119.800 0.082 0.000 2.353 138 Q HA 0.004 4.344 4.340 -0.000 0.000 0.226 138 Q C 0.973 177.091 176.000 0.197 0.000 0.741 138 Q CA 0.136 56.059 55.803 0.201 0.000 0.934 138 Q CB -0.472 28.365 28.738 0.166 0.000 1.292 138 Q HN 0.277 nan 8.270 nan 0.000 0.481 139 L N 1.754 123.036 121.223 0.098 0.000 2.930 139 L HA 0.330 4.670 4.340 -0.000 0.000 0.250 139 L C 1.098 177.955 176.870 -0.022 0.000 1.320 139 L CA 0.363 55.254 54.840 0.085 0.000 1.163 139 L CB -0.790 41.339 42.059 0.117 0.000 1.542 139 L HN 0.488 nan 8.230 nan 0.000 0.428 140 I N -5.305 115.157 120.570 -0.179 0.000 4.082 140 I HA 0.396 4.566 4.170 -0.000 0.000 0.337 140 I C -0.325 175.492 176.117 -0.500 0.000 1.352 140 I CA -0.266 60.815 61.300 -0.365 0.000 1.097 140 I CB 0.058 37.753 38.000 -0.509 0.000 1.048 140 I HN -0.004 nan 8.210 nan 0.000 0.393 141 F N 3.924 123.871 119.950 -0.006 0.000 2.404 141 F HA 0.528 5.055 4.527 -0.000 0.000 0.354 141 F C -1.363 174.439 175.800 0.004 0.000 1.122 141 F CA -2.490 55.506 58.000 -0.006 0.000 1.080 141 F CB 0.484 39.505 39.000 0.035 0.000 1.131 141 F HN -0.205 nan 8.300 nan 0.000 0.471 142 P HA -0.340 nan 4.420 nan 0.000 0.241 142 P C 1.280 178.635 177.300 0.092 0.000 0.811 142 P CA 2.036 65.188 63.100 0.086 0.000 1.119 142 P CB 0.022 31.767 31.700 0.075 0.000 0.732 143 E N -0.224 120.028 120.200 0.088 0.000 2.449 143 E HA -0.214 4.136 4.350 -0.000 0.000 0.206 143 E C 0.814 177.463 176.600 0.082 0.000 1.064 143 E CA 0.718 57.163 56.400 0.074 0.000 0.875 143 E CB -1.329 28.410 29.700 0.065 0.000 0.796 143 E HN 0.285 nan 8.360 nan 0.000 0.550 144 I N 2.043 122.679 120.570 0.111 0.000 2.471 144 I HA -0.017 4.153 4.170 -0.000 0.000 0.286 144 I C 1.172 177.350 176.117 0.101 0.000 1.079 144 I CA 0.090 61.458 61.300 0.113 0.000 1.398 144 I CB 1.159 39.256 38.000 0.162 0.000 1.403 144 I HN 0.013 nan 8.210 nan 0.000 0.530 145 T N 5.772 120.381 114.554 0.092 0.000 5.825 145 T HA 0.034 4.384 4.350 -0.000 0.000 0.383 145 T C 0.456 175.264 174.700 0.180 0.000 0.920 145 T CA 1.781 63.946 62.100 0.109 0.000 0.947 145 T CB 0.122 69.038 68.868 0.080 0.000 1.292 145 T HN 0.671 nan 8.240 nan 0.000 0.356 146 Y N -1.013 119.298 120.300 0.018 0.000 3.078 146 Y HA 0.066 4.616 4.550 -0.000 0.000 0.146 146 Y C 1.570 177.478 175.900 0.012 0.000 0.993 146 Y CA 1.065 59.173 58.100 0.014 0.000 1.845 146 Y CB -0.716 37.749 38.460 0.009 0.000 1.319 146 Y HN 0.638 nan 8.280 nan 0.000 0.262 147 D N 1.535 122.020 120.400 0.141 0.000 2.369 147 D HA -0.238 4.402 4.640 -0.000 0.000 0.213 147 D C 1.610 177.870 176.300 -0.066 0.000 0.982 147 D CA 2.114 56.135 54.000 0.033 0.000 0.931 147 D CB -0.379 40.496 40.800 0.126 0.000 0.889 147 D HN 0.554 nan 8.370 nan 0.000 0.487 148 M N -0.067 119.494 119.600 -0.065 0.000 2.313 148 M HA 0.200 4.680 4.480 -0.000 0.000 0.273 148 M C 0.010 176.260 176.300 -0.083 0.000 1.049 148 M CA -0.231 55.036 55.300 -0.055 0.000 1.004 148 M CB 0.870 33.462 32.600 -0.013 0.000 1.461 148 M HN -0.042 nan 8.290 nan 0.000 0.514 149 V N 1.426 121.251 119.914 -0.148 0.000 2.953 149 V HA 0.113 4.233 4.120 -0.000 0.000 0.304 149 V C 0.279 176.286 176.094 -0.144 0.000 1.073 149 V CA 0.343 62.561 62.300 -0.136 0.000 1.064 149 V CB 1.198 32.925 31.823 -0.161 0.000 1.047 149 V HN 0.565 nan 8.190 nan 0.000 0.478 150 D N 3.235 123.578 120.400 -0.095 0.000 2.455 150 D HA 0.409 5.049 4.640 -0.000 0.000 0.228 150 D C 0.259 176.517 176.300 -0.070 0.000 1.070 150 D CA 0.887 54.841 54.000 -0.077 0.000 0.881 150 D CB 1.175 41.946 40.800 -0.049 0.000 1.087 150 D HN 0.761 nan 8.370 nan 0.000 0.498 151 A N 0.583 123.365 122.820 -0.063 0.000 2.549 151 A HA 0.452 4.772 4.320 -0.000 0.000 0.297 151 A C -1.646 175.921 177.584 -0.027 0.000 0.983 151 A CA -1.061 50.951 52.037 -0.043 0.000 0.654 151 A CB 0.117 19.100 19.000 -0.028 0.000 1.319 151 A HN 0.176 nan 8.150 nan 0.000 0.428 152 L N -0.321 120.896 121.223 -0.010 0.000 2.360 152 L HA 0.956 5.296 4.340 -0.000 0.000 0.271 152 L C 0.344 177.221 176.870 0.010 0.000 1.057 152 L CA -0.834 54.011 54.840 0.009 0.000 0.803 152 L CB 1.224 43.298 42.059 0.026 0.000 1.207 152 L HN 0.791 nan 8.230 nan 0.000 0.445 153 R N 1.806 122.318 120.500 0.020 0.000 2.435 153 R HA 0.533 4.873 4.340 -0.000 0.000 0.308 153 R C 0.014 176.335 176.300 0.035 0.000 0.975 153 R CA -0.308 55.801 56.100 0.016 0.000 0.867 153 R CB 0.998 31.300 30.300 0.005 0.000 1.171 153 R HN 0.900 nan 8.270 nan 0.000 0.470 154 G N 3.679 112.498 108.800 0.032 0.000 2.224 154 G HA2 0.196 4.156 3.960 -0.000 0.000 0.357 154 G HA3 0.196 4.156 3.960 -0.000 0.000 0.357 154 G C 0.335 175.269 174.900 0.056 0.000 1.436 154 G CA 0.594 45.724 45.100 0.050 0.000 1.070 154 G HN 0.848 nan 8.290 nan 0.000 0.556 155 M N -3.162 116.472 119.600 0.057 0.000 3.142 155 M HA 0.259 4.739 4.480 -0.000 0.000 0.246 155 M C -2.711 173.621 176.300 0.055 0.000 0.834 155 M CA -0.823 54.506 55.300 0.048 0.000 0.808 155 M CB 1.243 33.878 32.600 0.058 0.000 1.572 155 M HN 0.356 nan 8.290 nan 0.000 0.580 156 D N 2.327 122.748 120.400 0.034 0.000 2.278 156 D HA 0.717 5.357 4.640 -0.000 0.000 0.245 156 D C -1.014 175.313 176.300 0.045 0.000 1.052 156 D CA -0.182 53.840 54.000 0.036 0.000 0.834 156 D CB 2.528 43.335 40.800 0.011 0.000 1.194 156 D HN 0.553 nan 8.370 nan 0.000 0.481 157 I N 1.527 122.147 120.570 0.083 0.000 2.389 157 I HA 0.424 4.594 4.170 -0.000 0.000 0.288 157 I C -0.236 175.942 176.117 0.102 0.000 0.999 157 I CA -0.738 60.624 61.300 0.103 0.000 1.129 157 I CB 1.841 39.964 38.000 0.205 0.000 1.288 157 I HN 0.266 nan 8.210 nan 0.000 0.444 158 A N 6.298 129.156 122.820 0.063 0.000 2.291 158 A HA 0.618 4.938 4.320 -0.000 0.000 0.311 158 A C -0.875 176.745 177.584 0.061 0.000 1.224 158 A CA -0.562 51.514 52.037 0.065 0.000 0.821 158 A CB 1.493 20.509 19.000 0.026 0.000 1.172 158 A HN 0.504 nan 8.150 nan 0.000 0.494 159 V N 5.119 125.091 119.914 0.096 0.000 2.350 159 V HA 0.505 4.625 4.120 -0.000 0.000 0.276 159 V C -0.166 175.960 176.094 0.053 0.000 1.028 159 V CA -0.155 62.179 62.300 0.056 0.000 0.860 159 V CB 1.101 32.948 31.823 0.039 0.000 0.990 159 V HN 0.700 nan 8.190 nan 0.000 0.453 160 V N 6.136 126.055 119.914 0.009 0.000 3.134 160 V HA 0.704 4.824 4.120 -0.000 0.000 0.313 160 V C 0.454 176.541 176.094 -0.013 0.000 1.069 160 V CA -0.016 62.288 62.300 0.007 0.000 1.048 160 V CB 2.254 34.071 31.823 -0.010 0.000 1.119 160 V HN 1.062 nan 8.190 nan 0.000 0.461 161 T N 0.393 114.944 114.554 -0.007 0.000 2.840 161 T HA 0.195 4.545 4.350 -0.000 0.000 0.317 161 T C 0.597 175.288 174.700 -0.015 0.000 1.401 161 T CA -0.326 61.761 62.100 -0.022 0.000 1.028 161 T CB 1.714 70.572 68.868 -0.016 0.000 1.317 161 T HN 0.630 nan 8.240 nan 0.000 0.495 162 T N 1.319 115.863 114.554 -0.016 0.000 2.951 162 T HA 0.185 4.535 4.350 -0.000 0.000 0.268 162 T C 1.071 175.762 174.700 -0.016 0.000 1.073 162 T CA 0.804 62.902 62.100 -0.004 0.000 1.134 162 T CB -0.155 68.721 68.868 0.013 0.000 0.884 162 T HN 0.797 nan 8.240 nan 0.000 0.479 163 A N 1.534 124.333 122.820 -0.035 0.000 2.450 163 A HA 0.334 4.654 4.320 -0.000 0.000 0.255 163 A C 0.909 178.467 177.584 -0.044 0.000 1.096 163 A CA -0.439 51.566 52.037 -0.053 0.000 0.778 163 A CB 0.383 19.332 19.000 -0.086 0.000 1.031 163 A HN 0.276 nan 8.150 nan 0.000 0.494 164 E N 1.081 121.261 120.200 -0.034 0.000 2.011 164 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 164 E C 1.114 177.688 176.600 -0.044 0.000 0.979 164 E CA 1.605 57.990 56.400 -0.024 0.000 0.822 164 E CB -0.670 29.026 29.700 -0.007 0.000 0.782 164 E HN 0.810 nan 8.360 nan 0.000 0.459 165 T N 1.557 116.083 114.554 -0.047 0.000 2.829 165 T HA -0.042 4.308 4.350 -0.000 0.000 0.293 165 T C 0.637 175.252 174.700 -0.142 0.000 0.970 165 T CA 0.017 62.080 62.100 -0.062 0.000 1.168 165 T CB 0.516 69.367 68.868 -0.028 0.000 0.911 165 T HN 0.192 nan 8.240 nan 0.000 0.535 166 D N 1.914 122.191 120.400 -0.205 0.000 2.271 166 D HA -0.236 4.403 4.640 -0.000 0.000 0.207 166 D C 1.361 177.333 176.300 -0.547 0.000 0.983 166 D CA 1.138 54.828 54.000 -0.518 0.000 0.878 166 D CB -0.113 40.359 40.800 -0.546 0.000 0.920 166 D HN 0.756 nan 8.370 nan 0.000 0.479 167 E N 1.852 121.917 120.200 -0.225 0.000 2.007 167 E HA -0.280 4.070 4.350 -0.000 0.000 0.203 167 E C 1.912 178.483 176.600 -0.048 0.000 1.020 167 E CA 2.057 58.419 56.400 -0.063 0.000 0.845 167 E CB -0.347 29.390 29.700 0.063 0.000 0.779 167 E HN 0.451 nan 8.360 nan 0.000 0.466 168 E N 0.347 120.480 120.200 -0.111 0.000 2.033 168 E HA -0.277 4.073 4.350 -0.000 0.000 0.199 168 E C 2.196 178.716 176.600 -0.134 0.000 1.011 168 E CA 1.264 57.512 56.400 -0.253 0.000 0.815 168 E CB -0.519 28.938 29.700 -0.405 0.000 0.755 168 E HN 0.434 nan 8.360 nan 0.000 0.451 169 A N 1.811 124.524 122.820 -0.178 0.000 1.929 169 A HA -0.360 3.960 4.320 -0.000 0.000 0.221 169 A C 2.166 179.708 177.584 -0.070 0.000 1.211 169 A CA 2.377 54.324 52.037 -0.150 0.000 0.657 169 A CB -0.853 17.993 19.000 -0.257 0.000 0.827 169 A HN 0.225 nan 8.150 nan 0.000 0.462 170 R N -0.544 119.853 120.500 -0.171 0.000 2.083 170 R HA -0.123 4.217 4.340 -0.000 0.000 0.237 170 R C 2.346 178.819 176.300 0.289 0.000 1.137 170 R CA 1.694 57.924 56.100 0.217 0.000 0.951 170 R CB -0.516 29.922 30.300 0.229 0.000 0.851 170 R HN 0.482 nan 8.270 nan 0.000 0.434 171 A N 1.656 124.596 122.820 0.200 0.000 1.841 171 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 171 A C 2.230 179.927 177.584 0.188 0.000 1.199 171 A CA 1.602 53.775 52.037 0.227 0.000 0.621 171 A CB -1.001 18.172 19.000 0.289 0.000 0.835 171 A HN 0.504 nan 8.150 nan 0.000 0.445 172 L N -0.766 120.545 121.223 0.146 0.000 2.270 172 L HA -0.203 4.137 4.340 -0.000 0.000 0.217 172 L C 2.133 179.104 176.870 0.167 0.000 1.107 172 L CA 1.381 56.307 54.840 0.144 0.000 0.772 172 L CB -0.155 41.957 42.059 0.088 0.000 0.902 172 L HN 0.473 nan 8.230 nan 0.000 0.439 173 L N -0.981 120.362 121.223 0.200 0.000 2.121 173 L HA -0.096 4.244 4.340 -0.000 0.000 0.200 173 L C 2.470 179.548 176.870 0.347 0.000 1.077 173 L CA 1.071 56.115 54.840 0.340 0.000 0.766 173 L CB -0.557 41.544 42.059 0.070 0.000 0.931 173 L HN 0.195 nan 8.230 nan 0.000 0.452 174 E N 0.724 120.972 120.200 0.080 0.000 2.110 174 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 174 E C 2.148 178.758 176.600 0.017 0.000 0.988 174 E CA 0.823 57.191 56.400 -0.054 0.000 0.804 174 E CB 0.010 29.738 29.700 0.047 0.000 0.745 174 E HN 0.392 nan 8.360 nan 0.000 0.458 175 L N 0.773 122.044 121.223 0.080 0.000 2.642 175 L HA -0.107 4.233 4.340 -0.000 0.000 0.236 175 L C 1.581 178.469 176.870 0.030 0.000 1.169 175 L CA 0.298 55.180 54.840 0.070 0.000 0.851 175 L CB -0.042 42.086 42.059 0.116 0.000 0.968 175 L HN 0.234 nan 8.230 nan 0.000 0.453 176 L N -1.110 120.095 121.223 -0.029 0.000 2.731 176 L HA 0.318 4.658 4.340 -0.000 0.000 0.240 176 L C 1.007 177.715 176.870 -0.270 0.000 1.120 176 L CA 0.272 55.033 54.840 -0.131 0.000 0.913 176 L CB 0.422 42.367 42.059 -0.191 0.000 1.213 176 L HN 0.295 nan 8.230 nan 0.000 0.515 177 G N 0.551 109.206 108.800 -0.242 0.000 2.392 177 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.215 177 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.215 177 G C -0.334 174.357 174.900 -0.349 0.000 1.097 177 G CA -0.713 44.242 45.100 -0.242 0.000 0.840 177 G HN 0.111 nan 8.290 nan 0.000 0.492 178 F N 1.611 121.389 119.950 -0.286 0.000 2.335 178 F HA 0.367 4.894 4.527 -0.000 0.000 0.365 178 F C -1.082 174.492 175.800 -0.377 0.000 1.122 178 F CA -2.325 55.424 58.000 -0.420 0.000 1.151 178 F CB 1.593 40.122 39.000 -0.785 0.000 1.282 178 F HN -0.011 nan 8.300 nan 0.000 0.513 179 P HA -0.178 nan 4.420 nan 0.000 0.219 179 P C -0.233 177.180 177.300 0.189 0.000 1.501 179 P CA 0.709 63.865 63.100 0.093 0.000 1.124 179 P CB -0.797 31.011 31.700 0.180 0.000 1.848 180 F N 1.308 121.303 119.950 0.075 0.000 2.541 180 F HA 0.070 4.597 4.527 -0.000 0.000 0.378 180 F C 1.833 177.631 175.800 -0.003 0.000 1.068 180 F CA -0.899 57.132 58.000 0.052 0.000 1.199 180 F CB 0.650 39.699 39.000 0.081 0.000 1.091 180 F HN 0.017 nan 8.300 nan 0.000 0.555 181 R N 5.282 125.881 120.500 0.165 0.000 4.576 181 R HA 0.017 4.357 4.340 -0.000 0.000 0.185 181 R C 0.320 176.632 176.300 0.020 0.000 1.837 181 R CA -0.465 55.649 56.100 0.023 0.000 1.520 181 R CB -0.359 29.934 30.300 -0.012 0.000 1.403 181 R HN 0.569 nan 8.270 nan 0.000 0.831 182 K N 0.000 120.436 120.400 0.060 0.000 2.780 182 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 182 K CA 0.000 56.312 56.287 0.042 0.000 0.838 182 K CB 0.000 32.528 32.500 0.047 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543