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 1nmo_1_F DATA FIRST_RESID 2 DATA SEQUENCE KNTELEQLIN EKLNSAAISD YAPNGLQVEG KETVQKIVTG VTASQALLDE DATA SEQUENCE AVRLGADAVI VHHGYFWKGE SPVIRGXKRN RLKTLLANDI NLYGWHLPLD DATA SEQUENCE AHPELGNNAQ LAALLGITVX GEIEPLVPWG ELTXPVPGLE LASWIEARLG DATA SEQUENCE RKPLWCGDTG PEVVQRVAWC TGGGQSFIDS AARFGVDAFI TGEVSEQTIH DATA SEQUENCE SAREQGLHFY AAGHHATERG GIRALSEWLN ENTDLDVTFI DIPNPA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.675 176.600 0.124 0.000 0.988 2 K CA 0.000 56.336 56.287 0.081 0.000 0.838 2 K CB 0.000 32.541 32.500 0.068 0.000 1.064 3 N N 0.373 119.161 118.700 0.147 0.000 2.258 3 N HA -0.209 4.531 4.740 -0.000 0.000 0.187 3 N C 1.062 176.731 175.510 0.265 0.000 1.012 3 N CA 2.525 55.721 53.050 0.244 0.000 0.870 3 N CB -0.640 37.938 38.487 0.152 0.000 0.977 3 N HN 0.735 nan 8.380 nan 0.000 0.434 4 T N -3.335 111.316 114.554 0.161 0.000 3.054 4 T HA 0.148 4.498 4.350 -0.000 0.000 0.259 4 T C 1.671 176.466 174.700 0.158 0.000 1.092 4 T CA 0.433 62.624 62.100 0.152 0.000 1.121 4 T CB -0.049 68.872 68.868 0.088 0.000 0.912 4 T HN 0.189 nan 8.240 nan 0.000 0.489 5 E N 0.599 120.879 120.200 0.132 0.000 2.046 5 E HA 0.054 4.404 4.350 -0.000 0.000 0.190 5 E C 1.949 178.625 176.600 0.126 0.000 0.982 5 E CA 0.707 57.172 56.400 0.108 0.000 0.800 5 E CB -0.206 29.541 29.700 0.078 0.000 0.756 5 E HN 0.307 nan 8.360 nan 0.000 0.449 6 L N 1.674 122.981 121.223 0.140 0.000 2.079 6 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 6 L C 2.142 179.105 176.870 0.156 0.000 1.081 6 L CA 1.921 56.817 54.840 0.093 0.000 0.752 6 L CB -0.318 41.751 42.059 0.017 0.000 0.896 6 L HN 0.126 nan 8.230 nan 0.000 0.433 7 E N -0.997 119.414 120.200 0.352 0.000 2.051 7 E HA -0.317 4.032 4.350 -0.000 0.000 0.192 7 E C 2.197 179.018 176.600 0.367 0.000 0.991 7 E CA 1.516 58.232 56.400 0.527 0.000 0.799 7 E CB -0.243 29.739 29.700 0.469 0.000 0.748 7 E HN 0.734 nan 8.360 nan 0.000 0.449 8 Q N 0.177 120.113 119.800 0.226 0.000 2.230 8 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 8 Q C 2.302 178.363 176.000 0.101 0.000 0.963 8 Q CA 0.777 56.673 55.803 0.155 0.000 0.866 8 Q CB 0.011 28.817 28.738 0.114 0.000 0.931 8 Q HN 0.339 nan 8.270 nan 0.000 0.452 9 L N 0.515 121.792 121.223 0.089 0.000 2.056 9 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 9 L C 1.946 178.801 176.870 -0.025 0.000 1.078 9 L CA 1.619 56.499 54.840 0.067 0.000 0.749 9 L CB -0.226 41.892 42.059 0.097 0.000 0.901 9 L HN 0.266 nan 8.230 nan 0.000 0.433 10 I N -0.711 119.778 120.570 -0.134 0.000 2.333 10 I HA -0.177 3.993 4.170 -0.000 0.000 0.246 10 I C 1.990 177.812 176.117 -0.491 0.000 1.106 10 I CA 0.643 61.633 61.300 -0.516 0.000 1.411 10 I CB -0.595 36.803 38.000 -1.002 0.000 1.082 10 I HN 0.302 nan 8.210 nan 0.000 0.420 11 N N 1.330 119.985 118.700 -0.075 0.000 2.104 11 N HA -0.198 4.542 4.740 -0.000 0.000 0.190 11 N C 1.703 177.203 175.510 -0.017 0.000 1.024 11 N CA 1.464 54.581 53.050 0.111 0.000 0.853 11 N CB -0.191 38.454 38.487 0.262 0.000 1.008 11 N HN 0.466 nan 8.380 nan 0.000 0.424 12 E N 0.086 120.265 120.200 -0.034 0.000 2.107 12 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 12 E C 1.695 178.227 176.600 -0.114 0.000 0.982 12 E CA 0.694 57.072 56.400 -0.037 0.000 0.809 12 E CB -0.008 29.692 29.700 0.000 0.000 0.756 12 E HN 0.135 nan 8.360 nan 0.000 0.459 13 K N 1.674 121.928 120.400 -0.245 0.000 2.097 13 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 13 K C 1.680 178.021 176.600 -0.432 0.000 1.049 13 K CA 1.131 57.162 56.287 -0.426 0.000 0.933 13 K CB -0.147 31.827 32.500 -0.877 0.000 0.717 13 K HN 0.110 nan 8.250 nan 0.000 0.442 14 L N 0.526 121.510 121.223 -0.398 0.000 2.592 14 L HA 0.125 4.465 4.340 -0.000 0.000 0.227 14 L C -0.235 176.626 176.870 -0.015 0.000 1.127 14 L CA -0.150 54.548 54.840 -0.237 0.000 0.884 14 L CB -0.436 41.404 42.059 -0.365 0.000 1.065 14 L HN 0.185 nan 8.230 nan 0.000 0.457 15 N N 0.032 118.721 118.700 -0.017 0.000 2.716 15 N HA -0.236 4.504 4.740 -0.000 0.000 0.250 15 N C 1.357 176.903 175.510 0.060 0.000 1.033 15 N CA 1.042 54.108 53.050 0.026 0.000 0.727 15 N CB -1.207 37.294 38.487 0.024 0.000 0.950 15 N HN 0.321 nan 8.380 nan 0.000 0.541 16 S N -0.309 115.448 115.700 0.094 0.000 2.370 16 S HA -0.055 4.415 4.470 -0.000 0.000 0.226 16 S C 2.030 176.713 174.600 0.139 0.000 1.033 16 S CA 1.395 59.700 58.200 0.175 0.000 1.011 16 S CB -0.017 63.398 63.200 0.358 0.000 0.852 16 S HN 0.612 nan 8.310 nan 0.000 0.457 17 A N 1.316 124.202 122.820 0.110 0.000 1.917 17 A HA 0.080 4.400 4.320 -0.000 0.000 0.219 17 A C 2.252 179.871 177.584 0.059 0.000 1.182 17 A CA 1.869 53.953 52.037 0.078 0.000 0.633 17 A CB -1.276 17.761 19.000 0.062 0.000 0.819 17 A HN 0.870 nan 8.150 nan 0.000 0.448 18 A N -1.069 121.783 122.820 0.053 0.000 2.258 18 A HA 0.409 4.729 4.320 -0.000 0.000 0.206 18 A C 0.573 178.181 177.584 0.040 0.000 1.222 18 A CA 0.162 52.222 52.037 0.038 0.000 0.822 18 A CB -0.532 18.484 19.000 0.027 0.000 0.804 18 A HN 0.438 nan 8.150 nan 0.000 0.483 19 I N 0.540 121.144 120.570 0.057 0.000 2.389 19 I HA 0.171 4.341 4.170 -0.000 0.000 0.288 19 I C -0.289 175.860 176.117 0.053 0.000 0.999 19 I CA -0.442 60.893 61.300 0.058 0.000 1.129 19 I CB 1.975 40.025 38.000 0.083 0.000 1.288 19 I HN -0.053 nan 8.210 nan 0.000 0.444 20 S N 4.591 120.308 115.700 0.029 0.000 2.564 20 S HA 0.206 4.676 4.470 -0.000 0.000 0.278 20 S C -0.359 174.240 174.600 -0.001 0.000 1.333 20 S CA -0.217 57.983 58.200 0.001 0.000 1.048 20 S CB 0.794 63.976 63.200 -0.029 0.000 0.900 20 S HN 0.536 nan 8.310 nan 0.000 0.505 21 D N -0.668 119.726 120.400 -0.010 0.000 2.579 21 D HA 0.315 4.955 4.640 -0.000 0.000 0.257 21 D C -0.580 175.711 176.300 -0.014 0.000 1.176 21 D CA -0.615 53.413 54.000 0.048 0.000 0.914 21 D CB 0.865 41.774 40.800 0.181 0.000 1.431 21 D HN 0.462 nan 8.370 nan 0.000 0.454 22 Y N -0.229 120.235 120.300 0.273 0.000 2.466 22 Y HA 0.498 5.048 4.550 0.000 0.000 0.272 22 Y C 0.663 176.659 175.900 0.160 0.000 1.169 22 Y CA 0.152 58.413 58.100 0.269 0.000 1.285 22 Y CB 0.580 39.295 38.460 0.426 0.000 1.078 22 Y HN 0.319 nan 8.280 nan 0.000 0.523 23 A N 0.203 123.077 122.820 0.089 0.000 2.589 23 A HA 0.513 4.833 4.320 -0.000 0.000 0.296 23 A C -2.888 174.582 177.584 -0.190 0.000 1.062 23 A CA -1.606 50.267 52.037 -0.274 0.000 0.686 23 A CB 0.797 19.126 19.000 -1.118 0.000 1.282 23 A HN -0.138 nan 8.150 nan 0.000 0.404 24 P HA 0.100 nan 4.420 nan 0.000 0.267 24 P C -0.903 176.271 177.300 -0.209 0.000 1.205 24 P CA 0.048 63.058 63.100 -0.149 0.000 0.765 24 P CB 0.454 32.075 31.700 -0.133 0.000 0.828 25 N N 1.390 119.979 118.700 -0.186 0.000 2.473 25 N HA 0.549 5.289 4.740 -0.000 0.000 0.291 25 N C 0.904 176.093 175.510 -0.536 0.000 1.083 25 N CA 0.451 53.290 53.050 -0.351 0.000 0.951 25 N CB 1.599 40.006 38.487 -0.133 0.000 1.164 25 N HN 0.772 nan 8.380 nan 0.000 0.480 26 G N 0.473 108.607 108.800 -1.108 0.000 2.378 26 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.198 26 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.198 26 G C -0.953 173.627 174.900 -0.533 0.000 1.223 26 G CA -0.880 43.717 45.100 -0.838 0.000 1.088 26 G HN 0.491 nan 8.290 nan 0.000 0.530 27 L N 1.843 122.898 121.223 -0.281 0.000 2.565 27 L HA 0.212 4.552 4.340 -0.000 0.000 0.275 27 L C 1.700 178.376 176.870 -0.323 0.000 1.137 27 L CA 0.248 54.816 54.840 -0.453 0.000 0.915 27 L CB 0.614 42.467 42.059 -0.344 0.000 1.232 27 L HN 0.765 nan 8.230 nan 0.000 0.473 28 Q N 2.740 122.363 119.800 -0.295 0.000 2.297 28 Q HA 0.130 4.470 4.340 -0.000 0.000 0.203 28 Q C -0.511 175.497 176.000 0.014 0.000 0.931 28 Q CA 0.525 56.272 55.803 -0.093 0.000 0.885 28 Q CB 1.002 29.717 28.738 -0.038 0.000 0.991 28 Q HN 0.483 nan 8.270 nan 0.000 0.498 29 V N 1.418 121.289 119.914 -0.072 0.000 2.524 29 V HA 0.179 4.299 4.120 -0.000 0.000 0.297 29 V C -0.708 175.324 176.094 -0.102 0.000 1.035 29 V CA -0.838 61.456 62.300 -0.009 0.000 0.867 29 V CB 1.806 33.680 31.823 0.085 0.000 1.004 29 V HN 0.126 nan 8.190 nan 0.000 0.426 30 E N 2.716 122.862 120.200 -0.090 0.000 2.338 30 E HA 0.581 4.931 4.350 -0.000 0.000 0.272 30 E C 0.309 176.881 176.600 -0.047 0.000 1.029 30 E CA 0.317 56.660 56.400 -0.095 0.000 0.872 30 E CB 1.498 31.153 29.700 -0.075 0.000 1.015 30 E HN 0.844 nan 8.360 nan 0.000 0.417 31 G N 3.191 111.970 108.800 -0.036 0.000 3.259 31 G HA2 0.216 4.176 3.960 -0.000 0.000 0.178 31 G HA3 0.216 4.176 3.960 -0.000 0.000 0.178 31 G C -0.925 173.981 174.900 0.010 0.000 1.129 31 G CA -0.744 44.355 45.100 -0.001 0.000 0.816 31 G HN 0.635 nan 8.290 nan 0.000 0.634 32 K N 0.311 120.726 120.400 0.026 0.000 2.440 32 K HA 0.125 4.445 4.320 -0.000 0.000 0.270 32 K C 0.708 177.331 176.600 0.038 0.000 0.980 32 K CA 0.424 56.729 56.287 0.030 0.000 0.953 32 K CB 1.750 34.271 32.500 0.036 0.000 0.925 32 K HN 0.613 nan 8.250 nan 0.000 0.497 33 E N 1.424 121.645 120.200 0.035 0.000 2.150 33 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 33 E C -0.379 176.255 176.600 0.058 0.000 0.985 33 E CA 0.873 57.298 56.400 0.042 0.000 0.814 33 E CB 0.285 30.004 29.700 0.033 0.000 0.752 33 E HN 0.678 nan 8.360 nan 0.000 0.466 34 T N 1.262 115.847 114.554 0.053 0.000 2.743 34 T HA 0.379 4.729 4.350 -0.000 0.000 0.292 34 T C -0.792 173.946 174.700 0.064 0.000 0.972 34 T CA -0.530 61.602 62.100 0.054 0.000 0.967 34 T CB 1.769 70.660 68.868 0.039 0.000 0.926 34 T HN -0.151 nan 8.240 nan 0.000 0.459 35 V N 4.063 124.023 119.914 0.076 0.000 2.417 35 V HA 0.394 4.514 4.120 -0.000 0.000 0.291 35 V C 0.449 176.578 176.094 0.058 0.000 1.024 35 V CA -0.410 61.941 62.300 0.084 0.000 0.861 35 V CB 1.706 33.605 31.823 0.126 0.000 0.985 35 V HN 0.794 nan 8.190 nan 0.000 0.436 36 Q N 3.815 123.645 119.800 0.049 0.000 2.445 36 Q HA 0.267 4.607 4.340 -0.000 0.000 0.257 36 Q C 0.541 176.561 176.000 0.033 0.000 0.806 36 Q CA 0.665 56.487 55.803 0.033 0.000 0.987 36 Q CB 0.530 29.283 28.738 0.026 0.000 1.248 36 Q HN 0.629 nan 8.270 nan 0.000 0.542 37 K N 1.135 121.560 120.400 0.042 0.000 2.307 37 K HA 0.515 4.835 4.320 -0.000 0.000 0.263 37 K C -1.089 175.544 176.600 0.056 0.000 0.973 37 K CA -0.382 55.930 56.287 0.041 0.000 0.846 37 K CB 0.685 33.207 32.500 0.036 0.000 1.100 37 K HN 0.158 nan 8.250 nan 0.000 0.438 38 I N 4.124 124.727 120.570 0.055 0.000 2.474 38 I HA 0.349 4.519 4.170 -0.000 0.000 0.294 38 I C -0.592 175.570 176.117 0.076 0.000 1.005 38 I CA -1.364 59.980 61.300 0.072 0.000 1.113 38 I CB 1.982 40.019 38.000 0.062 0.000 1.289 38 I HN 0.308 nan 8.210 nan 0.000 0.436 39 V N 4.255 124.223 119.914 0.089 0.000 2.628 39 V HA 0.632 4.752 4.120 -0.000 0.000 0.306 39 V C 0.091 176.253 176.094 0.114 0.000 1.045 39 V CA -0.163 62.187 62.300 0.082 0.000 0.905 39 V CB 2.419 34.280 31.823 0.062 0.000 0.997 39 V HN 0.974 nan 8.190 nan 0.000 0.436 40 T N 1.176 115.812 114.554 0.136 0.000 2.865 40 T HA 0.966 5.316 4.350 -0.000 0.000 0.294 40 T C -0.302 174.523 174.700 0.208 0.000 1.119 40 T CA -0.193 62.029 62.100 0.205 0.000 1.007 40 T CB 2.149 71.177 68.868 0.267 0.000 1.225 40 T HN 1.309 nan 8.240 nan 0.000 0.515 41 G N -0.418 108.552 108.800 0.284 0.000 2.495 41 G HA2 0.468 4.428 3.960 -0.000 0.000 0.294 41 G HA3 0.468 4.428 3.960 -0.000 0.000 0.294 41 G C 0.172 175.293 174.900 0.368 0.000 1.397 41 G CA -0.054 45.210 45.100 0.272 0.000 0.790 41 G HN 0.780 nan 8.290 nan 0.000 0.486 42 V N -0.217 119.931 119.914 0.389 0.000 2.427 42 V HA 0.138 4.258 4.120 -0.000 0.000 0.248 42 V C 1.264 177.591 176.094 0.389 0.000 1.051 42 V CA 2.203 64.727 62.300 0.372 0.000 1.048 42 V CB -0.219 31.812 31.823 0.346 0.000 0.666 42 V HN 0.737 nan 8.190 nan 0.000 0.456 43 T N -0.615 114.145 114.554 0.343 0.000 2.933 43 T HA 0.599 4.949 4.350 -0.000 0.000 0.305 43 T C -0.266 174.560 174.700 0.210 0.000 1.092 43 T CA 0.030 62.318 62.100 0.313 0.000 1.008 43 T CB 1.711 70.761 68.868 0.304 0.000 1.102 43 T HN 0.215 nan 8.240 nan 0.000 0.469 44 A N 2.801 125.724 122.820 0.171 0.000 3.048 44 A HA 0.502 4.822 4.320 -0.000 0.000 0.264 44 A C 0.933 178.658 177.584 0.235 0.000 1.796 44 A CA -0.557 51.560 52.037 0.133 0.000 1.445 44 A CB -1.013 17.941 19.000 -0.077 0.000 1.074 44 A HN 0.773 nan 8.150 nan 0.000 0.621 45 S N 0.064 115.863 115.700 0.166 0.000 2.669 45 S HA 0.297 4.767 4.470 -0.000 0.000 0.270 45 S C 0.981 175.641 174.600 0.100 0.000 1.225 45 S CA -0.231 58.044 58.200 0.125 0.000 0.991 45 S CB 0.970 64.215 63.200 0.074 0.000 0.987 45 S HN 0.545 nan 8.310 nan 0.000 0.552 46 Q N 1.150 120.987 119.800 0.062 0.000 2.135 46 Q HA -0.070 4.270 4.340 -0.000 0.000 0.204 46 Q C 2.119 178.142 176.000 0.037 0.000 0.981 46 Q CA 2.128 57.958 55.803 0.044 0.000 0.856 46 Q CB -1.057 27.691 28.738 0.015 0.000 0.902 46 Q HN 0.926 nan 8.270 nan 0.000 0.425 47 A N 0.235 123.072 122.820 0.028 0.000 1.908 47 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 47 A C 2.086 179.683 177.584 0.023 0.000 1.181 47 A CA 1.436 53.483 52.037 0.016 0.000 0.627 47 A CB -0.772 18.230 19.000 0.003 0.000 0.818 47 A HN 0.509 nan 8.150 nan 0.000 0.445 48 L N -1.151 120.096 121.223 0.041 0.000 2.072 48 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 48 L C 2.361 179.260 176.870 0.049 0.000 1.079 48 L CA 1.024 55.890 54.840 0.042 0.000 0.752 48 L CB -0.369 41.732 42.059 0.069 0.000 0.906 48 L HN 0.306 nan 8.230 nan 0.000 0.436 49 L N 0.080 121.341 121.223 0.064 0.000 2.012 49 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 49 L C 2.231 179.129 176.870 0.046 0.000 1.073 49 L CA 1.733 56.613 54.840 0.066 0.000 0.748 49 L CB -1.101 41.007 42.059 0.082 0.000 0.891 49 L HN 0.250 nan 8.230 nan 0.000 0.431 50 D N -0.825 119.596 120.400 0.035 0.000 2.178 50 D HA -0.160 4.480 4.640 -0.000 0.000 0.201 50 D C 2.167 178.478 176.300 0.020 0.000 0.980 50 D CA 0.698 54.713 54.000 0.024 0.000 0.842 50 D CB 0.054 40.864 40.800 0.016 0.000 0.948 50 D HN 0.311 nan 8.370 nan 0.000 0.472 51 E N 0.388 120.599 120.200 0.018 0.000 2.107 51 E HA -0.006 4.344 4.350 -0.000 0.000 0.191 51 E C 2.057 178.668 176.600 0.019 0.000 0.982 51 E CA 0.594 57.001 56.400 0.011 0.000 0.809 51 E CB -0.102 29.598 29.700 -0.000 0.000 0.756 51 E HN 0.196 nan 8.360 nan 0.000 0.459 52 A N 0.809 123.648 122.820 0.031 0.000 1.898 52 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 52 A C 2.576 180.181 177.584 0.035 0.000 1.181 52 A CA 1.362 53.423 52.037 0.039 0.000 0.620 52 A CB -0.664 18.369 19.000 0.055 0.000 0.819 52 A HN 0.129 nan 8.150 nan 0.000 0.442 53 V N 0.218 120.152 119.914 0.034 0.000 2.287 53 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 53 V C 2.663 178.770 176.094 0.023 0.000 1.053 53 V CA 2.375 64.693 62.300 0.029 0.000 1.027 53 V CB -0.837 31.003 31.823 0.027 0.000 0.646 53 V HN 0.689 nan 8.190 nan 0.000 0.447 54 R N -0.137 120.374 120.500 0.019 0.000 2.105 54 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 54 R C 2.048 178.356 176.300 0.014 0.000 1.135 54 R CA 1.605 57.713 56.100 0.014 0.000 0.967 54 R CB -0.231 30.075 30.300 0.010 0.000 0.861 54 R HN 0.477 nan 8.270 nan 0.000 0.442 55 L N -0.301 120.932 121.223 0.017 0.000 2.599 55 L HA 0.195 4.535 4.340 -0.000 0.000 0.230 55 L C 1.067 177.950 176.870 0.022 0.000 1.141 55 L CA 0.502 55.352 54.840 0.017 0.000 0.877 55 L CB 0.266 42.335 42.059 0.017 0.000 1.009 55 L HN 0.571 nan 8.230 nan 0.000 0.447 56 G N 0.497 109.312 108.800 0.024 0.000 2.176 56 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.252 56 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.252 56 G C 0.397 175.317 174.900 0.034 0.000 1.024 56 G CA 0.075 45.191 45.100 0.027 0.000 0.755 56 G HN 0.507 nan 8.290 nan 0.000 0.507 57 A N -0.618 122.226 122.820 0.040 0.000 2.406 57 A HA 0.562 4.882 4.320 -0.000 0.000 0.243 57 A C 1.186 178.806 177.584 0.060 0.000 1.082 57 A CA 0.760 52.828 52.037 0.052 0.000 0.786 57 A CB 0.399 19.435 19.000 0.059 0.000 1.029 57 A HN 0.231 nan 8.150 nan 0.000 0.495 58 D N -0.138 120.305 120.400 0.072 0.000 2.379 58 D HA 0.337 4.977 4.640 -0.000 0.000 0.218 58 D C 0.546 176.916 176.300 0.116 0.000 1.006 58 D CA 1.475 55.524 54.000 0.082 0.000 0.893 58 D CB 0.363 41.211 40.800 0.081 0.000 1.019 58 D HN 0.682 nan 8.370 nan 0.000 0.503 59 A N 0.293 123.200 122.820 0.145 0.000 2.539 59 A HA 0.624 4.944 4.320 -0.000 0.000 0.296 59 A C -1.208 176.491 177.584 0.192 0.000 1.073 59 A CA -0.509 51.663 52.037 0.224 0.000 0.700 59 A CB 2.165 21.372 19.000 0.344 0.000 1.296 59 A HN -0.095 nan 8.150 nan 0.000 0.405 60 V N 2.159 122.208 119.914 0.227 0.000 2.588 60 V HA 0.513 4.633 4.120 -0.000 0.000 0.304 60 V C -0.773 175.466 176.094 0.242 0.000 1.042 60 V CA -0.263 62.143 62.300 0.178 0.000 0.877 60 V CB 1.639 33.534 31.823 0.121 0.000 0.996 60 V HN 0.725 nan 8.190 nan 0.000 0.425 61 I N 5.676 126.379 120.570 0.221 0.000 2.465 61 I HA 0.760 4.930 4.170 -0.000 0.000 0.291 61 I C -0.421 175.842 176.117 0.243 0.000 1.014 61 I CA -0.856 60.607 61.300 0.271 0.000 1.093 61 I CB 1.979 40.129 38.000 0.250 0.000 1.267 61 I HN 0.504 nan 8.210 nan 0.000 0.431 62 V N 1.256 121.316 119.914 0.243 0.000 3.167 62 V HA 0.462 4.582 4.120 -0.000 0.000 0.310 62 V C 0.110 176.374 176.094 0.283 0.000 1.207 62 V CA -0.449 61.993 62.300 0.237 0.000 1.059 62 V CB 2.017 33.947 31.823 0.179 0.000 1.079 62 V HN 0.789 nan 8.190 nan 0.000 0.446 63 H N 0.165 119.314 119.070 0.133 0.000 2.418 63 H HA 0.351 4.907 4.556 -0.000 0.000 0.300 63 H C 0.443 175.804 175.328 0.056 0.000 1.041 63 H CA 1.477 57.560 56.048 0.058 0.000 1.364 63 H CB -0.094 29.610 29.762 -0.097 0.000 1.439 63 H HN 0.825 nan 8.280 nan 0.000 0.540 64 H N -0.044 119.139 119.070 0.188 0.000 2.581 64 H HA 0.483 5.039 4.556 -0.000 0.000 0.308 64 H C 0.523 175.973 175.328 0.204 0.000 1.040 64 H CA -0.099 56.099 56.048 0.250 0.000 1.231 64 H CB 1.684 31.547 29.762 0.168 0.000 1.396 64 H HN 0.464 nan 8.280 nan 0.000 0.467 65 G N 1.736 110.665 108.800 0.214 0.000 3.134 65 G HA2 0.224 4.184 3.960 -0.000 0.000 0.158 65 G HA3 0.224 4.184 3.960 -0.000 0.000 0.158 65 G C -1.033 173.762 174.900 -0.174 0.000 1.334 65 G CA -0.148 44.814 45.100 -0.230 0.000 1.001 65 G HN 0.346 nan 8.290 nan 0.000 0.600 66 Y N -2.202 117.823 120.300 -0.459 0.000 2.772 66 Y HA 0.580 5.130 4.550 -0.000 0.000 0.324 66 Y C 0.108 175.434 175.900 -0.956 0.000 1.169 66 Y CA -2.102 55.555 58.100 -0.740 0.000 1.198 66 Y CB 0.164 37.855 38.460 -1.282 0.000 1.402 66 Y HN 0.345 nan 8.280 nan 0.000 0.577 67 F N -2.544 117.365 119.950 -0.069 0.000 3.056 67 F HA -0.228 4.299 4.527 -0.000 0.000 0.301 67 F C -0.923 174.714 175.800 -0.272 0.000 0.907 67 F CA -0.829 57.076 58.000 -0.158 0.000 1.113 67 F CB -2.499 36.404 39.000 -0.162 0.000 1.123 67 F HN 0.318 nan 8.300 nan 0.000 0.661 68 W N 1.616 122.993 121.300 0.129 0.000 2.266 68 W HA 0.435 5.095 4.660 -0.000 0.000 0.317 68 W C 1.039 177.624 176.519 0.110 0.000 1.310 68 W CA -0.691 56.709 57.345 0.092 0.000 1.207 68 W CB 0.363 29.834 29.460 0.019 0.000 1.199 68 W HN -0.072 nan 8.180 nan 0.000 0.544 69 K N 1.907 122.491 120.400 0.307 0.000 2.530 69 K HA 0.126 4.446 4.320 -0.000 0.000 0.280 69 K C 1.120 177.844 176.600 0.207 0.000 1.004 69 K CA 1.556 57.976 56.287 0.222 0.000 1.071 69 K CB 0.085 32.713 32.500 0.214 0.000 0.876 69 K HN 0.876 nan 8.250 nan 0.000 0.487 70 G N 2.173 111.060 108.800 0.145 0.000 2.268 70 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.240 70 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.240 70 G C -0.058 174.907 174.900 0.108 0.000 1.010 70 G CA 0.433 45.603 45.100 0.116 0.000 0.618 70 G HN 0.736 nan 8.290 nan 0.000 0.516 71 E N 1.014 121.298 120.200 0.141 0.000 2.366 71 E HA 0.576 4.926 4.350 -0.000 0.000 0.266 71 E C 0.397 177.054 176.600 0.095 0.000 1.051 71 E CA 0.094 56.565 56.400 0.119 0.000 0.884 71 E CB 1.168 30.963 29.700 0.159 0.000 1.006 71 E HN 0.298 nan 8.360 nan 0.000 0.417 72 S N 2.364 118.104 115.700 0.067 0.000 2.552 72 S HA 0.041 4.511 4.470 -0.000 0.000 0.289 72 S C -1.253 173.389 174.600 0.070 0.000 1.304 72 S CA -1.098 57.134 58.200 0.054 0.000 1.063 72 S CB 0.590 63.810 63.200 0.033 0.000 0.848 72 S HN 0.588 nan 8.310 nan 0.000 0.499 73 P HA 0.062 nan 4.420 nan 0.000 0.235 73 P C 0.104 177.442 177.300 0.063 0.000 1.177 73 P CA 0.090 63.236 63.100 0.078 0.000 0.785 73 P CB -0.146 31.581 31.700 0.045 0.000 0.885 74 V N 2.449 122.386 119.914 0.040 0.000 2.625 74 V HA -0.117 4.003 4.120 -0.000 0.000 0.305 74 V C 1.188 177.296 176.094 0.022 0.000 1.055 74 V CA 0.840 63.154 62.300 0.025 0.000 1.209 74 V CB -0.471 31.361 31.823 0.015 0.000 0.877 74 V HN 0.037 nan 8.190 nan 0.000 0.489 75 I N 7.442 128.023 120.570 0.017 0.000 2.276 75 I HA 0.411 4.581 4.170 -0.000 0.000 0.290 75 I C 0.539 176.652 176.117 -0.008 0.000 1.109 75 I CA 0.102 61.406 61.300 0.007 0.000 1.229 75 I CB -0.054 37.958 38.000 0.021 0.000 1.452 75 I HN 0.632 nan 8.210 nan 0.000 0.497 76 R N 3.266 123.754 120.500 -0.020 0.000 2.836 76 R HA 0.689 5.029 4.340 -0.000 0.000 0.269 76 R C 0.104 176.382 176.300 -0.036 0.000 1.010 76 R CA -0.733 55.353 56.100 -0.023 0.000 0.930 76 R CB 1.911 32.202 30.300 -0.016 0.000 1.218 76 R HN 0.641 nan 8.270 nan 0.000 0.473 80 R N 1.332 121.786 120.500 -0.078 0.000 2.062 80 R HA 0.064 4.404 4.340 -0.000 0.000 0.229 80 R C 1.345 177.621 176.300 -0.041 0.000 1.128 80 R CA 2.200 58.273 56.100 -0.044 0.000 0.960 80 R CB -0.494 29.790 30.300 -0.026 0.000 0.855 80 R HN 0.083 nan 8.270 nan 0.000 0.432 81 N N 0.842 119.515 118.700 -0.046 0.000 2.061 81 N HA -0.184 4.556 4.740 -0.000 0.000 0.193 81 N C 1.781 177.275 175.510 -0.026 0.000 1.030 81 N CA 1.913 54.944 53.050 -0.031 0.000 0.856 81 N CB -0.353 38.116 38.487 -0.030 0.000 1.023 81 N HN 0.354 nan 8.380 nan 0.000 0.424 82 R N 0.636 121.099 120.500 -0.062 0.000 2.070 82 R HA 0.046 4.386 4.340 -0.000 0.000 0.232 82 R C 2.437 178.748 176.300 0.020 0.000 1.138 82 R CA 0.955 57.034 56.100 -0.036 0.000 0.936 82 R CB -0.584 29.606 30.300 -0.184 0.000 0.839 82 R HN 0.173 nan 8.270 nan 0.000 0.429 83 L N 0.976 122.191 121.223 -0.014 0.000 2.127 83 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 83 L C 2.642 179.543 176.870 0.051 0.000 1.089 83 L CA 1.336 56.211 54.840 0.058 0.000 0.757 83 L CB -0.412 41.677 42.059 0.050 0.000 0.899 83 L HN 0.244 nan 8.230 nan 0.000 0.434 84 K N -0.227 120.188 120.400 0.025 0.000 2.103 84 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 84 K C 1.977 178.595 176.600 0.031 0.000 1.052 84 K CA 1.581 57.882 56.287 0.024 0.000 0.945 84 K CB 0.029 32.536 32.500 0.012 0.000 0.722 84 K HN 0.163 nan 8.250 nan 0.000 0.443 85 T N 1.781 116.355 114.554 0.034 0.000 2.788 85 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 85 T C 1.792 176.522 174.700 0.051 0.000 1.044 85 T CA 1.193 63.317 62.100 0.039 0.000 1.139 85 T CB -0.063 68.831 68.868 0.043 0.000 0.867 85 T HN 0.131 nan 8.240 nan 0.000 0.454 86 L N 0.094 121.357 121.223 0.068 0.000 2.023 86 L HA 0.050 4.390 4.340 -0.000 0.000 0.205 86 L C 2.444 179.345 176.870 0.053 0.000 1.073 86 L CA 1.078 55.961 54.840 0.070 0.000 0.745 86 L CB -0.498 41.619 42.059 0.097 0.000 0.900 86 L HN 0.198 nan 8.230 nan 0.000 0.435 87 L N -0.419 120.835 121.223 0.053 0.000 2.056 87 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 87 L C 2.779 179.666 176.870 0.029 0.000 1.078 87 L CA 1.087 55.950 54.840 0.038 0.000 0.749 87 L CB -0.737 41.344 42.059 0.038 0.000 0.901 87 L HN 0.231 nan 8.230 nan 0.000 0.433 88 A N -0.342 122.495 122.820 0.028 0.000 2.070 88 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 88 A C 1.718 179.316 177.584 0.023 0.000 1.159 88 A CA 1.452 53.502 52.037 0.022 0.000 0.656 88 A CB -0.394 18.618 19.000 0.020 0.000 0.800 88 A HN 0.486 nan 8.150 nan 0.000 0.453 89 N N 0.012 118.729 118.700 0.028 0.000 2.214 89 N HA 0.047 4.787 4.740 -0.000 0.000 0.214 89 N C -0.838 174.691 175.510 0.031 0.000 1.132 89 N CA 0.349 53.416 53.050 0.029 0.000 0.856 89 N CB 0.398 38.905 38.487 0.032 0.000 1.020 89 N HN 0.277 nan 8.380 nan 0.000 0.509 90 D N 0.798 121.215 120.400 0.028 0.000 2.882 90 D HA -0.190 4.450 4.640 -0.000 0.000 0.229 90 D C -0.017 176.303 176.300 0.033 0.000 1.167 90 D CA 0.781 54.797 54.000 0.027 0.000 0.759 90 D CB -1.474 39.340 40.800 0.025 0.000 1.088 90 D HN 0.449 nan 8.370 nan 0.000 0.425 91 I N 0.929 121.523 120.570 0.039 0.000 2.395 91 I HA 0.067 4.237 4.170 -0.000 0.000 0.289 91 I C 1.053 177.192 176.117 0.037 0.000 1.023 91 I CA -0.402 60.929 61.300 0.051 0.000 1.350 91 I CB 0.726 38.761 38.000 0.059 0.000 1.409 91 I HN -0.173 nan 8.210 nan 0.000 0.507 92 N N 5.989 124.715 118.700 0.042 0.000 2.529 92 N HA 0.299 5.039 4.740 -0.000 0.000 0.278 92 N C -0.905 174.585 175.510 -0.033 0.000 1.146 92 N CA -0.502 52.520 53.050 -0.048 0.000 0.980 92 N CB 2.158 40.606 38.487 -0.064 0.000 1.124 92 N HN 0.266 nan 8.380 nan 0.000 0.458 93 L N 3.435 124.572 121.223 -0.143 0.000 2.305 93 L HA 0.430 4.770 4.340 -0.000 0.000 0.284 93 L C -1.568 175.180 176.870 -0.204 0.000 1.013 93 L CA -0.571 54.215 54.840 -0.090 0.000 0.819 93 L CB 0.461 42.442 42.059 -0.130 0.000 1.227 93 L HN 0.357 nan 8.230 nan 0.000 0.417 94 Y N 2.995 123.251 120.300 -0.073 0.000 2.409 94 Y HA 0.807 5.357 4.550 -0.000 0.000 0.339 94 Y C 0.725 176.501 175.900 -0.205 0.000 1.033 94 Y CA -0.613 57.377 58.100 -0.183 0.000 1.094 94 Y CB 2.377 40.830 38.460 -0.011 0.000 1.210 94 Y HN 0.697 nan 8.280 nan 0.000 0.456 95 G N 2.017 110.656 108.800 -0.268 0.000 2.687 95 G HA2 0.448 4.408 3.960 -0.000 0.000 0.301 95 G HA3 0.448 4.408 3.960 -0.000 0.000 0.301 95 G C -2.092 172.646 174.900 -0.269 0.000 1.416 95 G CA -0.588 44.424 45.100 -0.147 0.000 1.005 95 G HN 0.492 nan 8.290 nan 0.000 0.509 96 W N 2.960 124.349 121.300 0.148 0.000 2.554 96 W HA 0.356 5.016 4.660 -0.000 0.000 0.324 96 W C -0.061 176.651 176.519 0.322 0.000 1.018 96 W CA -0.581 56.869 57.345 0.175 0.000 1.243 96 W CB 1.866 31.395 29.460 0.114 0.000 1.345 96 W HN 0.777 nan 8.180 nan 0.000 0.441 97 H N 2.117 121.388 119.070 0.336 0.000 2.923 97 H HA 0.127 4.683 4.556 0.000 0.000 0.290 97 H C 1.826 177.433 175.328 0.466 0.000 1.365 97 H CA 0.335 56.596 56.048 0.355 0.000 1.982 97 H CB 0.168 30.124 29.762 0.323 0.000 1.551 97 H HN 0.295 nan 8.280 nan 0.000 0.591 98 L N 0.580 121.848 121.223 0.074 0.000 2.081 98 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 98 L C -0.613 176.334 176.870 0.128 0.000 1.080 98 L CA 1.297 56.168 54.840 0.051 0.000 0.754 98 L CB -1.582 40.543 42.059 0.109 0.000 0.893 98 L HN 0.394 nan 8.230 nan 0.000 0.433 99 P HA -0.184 nan 4.420 nan 0.000 0.218 99 P C 1.673 179.036 177.300 0.105 0.000 1.148 99 P CA 1.043 64.237 63.100 0.155 0.000 0.822 99 P CB 0.067 31.905 31.700 0.230 0.000 0.784 100 L N -0.882 120.428 121.223 0.145 0.000 2.478 100 L HA -0.005 4.335 4.340 -0.000 0.000 0.223 100 L C 1.321 178.136 176.870 -0.093 0.000 1.140 100 L CA 1.791 56.640 54.840 0.016 0.000 0.842 100 L CB -1.030 41.075 42.059 0.077 0.000 0.953 100 L HN -0.134 nan 8.230 nan 0.000 0.452 101 D N -1.028 119.359 120.400 -0.022 0.000 2.240 101 D HA 0.115 4.755 4.640 -0.000 0.000 0.206 101 D C 1.897 178.181 176.300 -0.027 0.000 0.963 101 D CA 1.076 55.044 54.000 -0.053 0.000 0.863 101 D CB 0.548 41.360 40.800 0.020 0.000 0.973 101 D HN 0.389 nan 8.370 nan 0.000 0.501 102 A N -0.159 122.657 122.820 -0.007 0.000 2.115 102 A HA -0.043 4.277 4.320 -0.000 0.000 0.211 102 A C 1.046 178.593 177.584 -0.061 0.000 1.169 102 A CA -0.086 51.929 52.037 -0.036 0.000 0.787 102 A CB -0.390 18.592 19.000 -0.030 0.000 0.858 102 A HN 0.191 nan 8.150 nan 0.000 0.474 103 H N 1.150 120.163 119.070 -0.096 0.000 3.192 103 H HA -0.010 4.546 4.556 0.000 0.000 0.295 103 H C -1.713 173.550 175.328 -0.107 0.000 0.943 103 H CA -0.532 55.444 56.048 -0.121 0.000 1.416 103 H CB 0.864 30.522 29.762 -0.173 0.000 1.434 103 H HN 0.053 nan 8.280 nan 0.000 0.565 104 P HA -0.136 nan 4.420 nan 0.000 0.221 104 P C 1.122 178.334 177.300 -0.148 0.000 1.145 104 P CA 1.360 64.287 63.100 -0.289 0.000 0.795 104 P CB 0.282 31.799 31.700 -0.306 0.000 0.775 105 E N -1.356 118.801 120.200 -0.071 0.000 2.192 105 E HA -0.006 4.344 4.350 -0.000 0.000 0.196 105 E C 1.307 177.958 176.600 0.084 0.000 0.922 105 E CA 0.312 56.749 56.400 0.062 0.000 0.924 105 E CB -0.202 29.579 29.700 0.135 0.000 0.911 105 E HN -0.036 nan 8.360 nan 0.000 0.478 106 L N 1.065 122.407 121.223 0.199 0.000 2.513 106 L HA 0.290 4.630 4.340 -0.000 0.000 0.222 106 L C 1.223 178.060 176.870 -0.056 0.000 1.096 106 L CA 0.716 55.534 54.840 -0.036 0.000 0.857 106 L CB -0.112 41.758 42.059 -0.314 0.000 1.026 106 L HN 0.072 nan 8.230 nan 0.000 0.469 107 G N -0.859 107.951 108.800 0.016 0.000 2.569 107 G HA2 0.042 4.002 3.960 -0.000 0.000 0.249 107 G HA3 0.042 4.002 3.960 -0.000 0.000 0.249 107 G C 0.876 175.737 174.900 -0.064 0.000 1.216 107 G CA -0.360 44.717 45.100 -0.039 0.000 0.845 107 G HN 0.135 nan 8.290 nan 0.000 0.568 108 N N 1.031 119.662 118.700 -0.116 0.000 2.060 108 N HA -0.177 4.563 4.740 -0.000 0.000 0.195 108 N C 2.027 177.548 175.510 0.017 0.000 1.028 108 N CA 1.457 54.451 53.050 -0.092 0.000 0.861 108 N CB -0.208 38.201 38.487 -0.131 0.000 1.029 108 N HN 0.503 nan 8.380 nan 0.000 0.428 109 N N 1.039 119.781 118.700 0.069 0.000 2.025 109 N HA -0.084 4.656 4.740 -0.000 0.000 0.194 109 N C 1.743 177.437 175.510 0.305 0.000 1.044 109 N CA 1.470 54.670 53.050 0.251 0.000 0.851 109 N CB -0.675 37.860 38.487 0.080 0.000 1.036 109 N HN 0.275 nan 8.380 nan 0.000 0.422 110 A N 1.433 124.335 122.820 0.136 0.000 1.908 110 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 110 A C 2.127 179.738 177.584 0.046 0.000 1.181 110 A CA 1.288 53.388 52.037 0.105 0.000 0.627 110 A CB -0.430 18.585 19.000 0.025 0.000 0.818 110 A HN 0.273 nan 8.150 nan 0.000 0.445 111 Q N -0.634 119.166 119.800 0.001 0.000 2.119 111 Q HA -0.060 4.280 4.340 -0.000 0.000 0.201 111 Q C 2.181 178.133 176.000 -0.081 0.000 0.972 111 Q CA 0.876 56.649 55.803 -0.051 0.000 0.847 111 Q CB -0.469 28.219 28.738 -0.083 0.000 0.903 111 Q HN 0.682 nan 8.270 nan 0.000 0.433 112 L N 0.357 121.536 121.223 -0.073 0.000 2.017 112 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 112 L C 2.237 178.939 176.870 -0.280 0.000 1.073 112 L CA 1.493 56.234 54.840 -0.166 0.000 0.745 112 L CB -0.634 41.329 42.059 -0.160 0.000 0.894 112 L HN 0.141 nan 8.230 nan 0.000 0.432 113 A N -0.125 122.518 122.820 -0.295 0.000 1.908 113 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 113 A C 2.458 179.907 177.584 -0.225 0.000 1.181 113 A CA 1.997 53.767 52.037 -0.446 0.000 0.627 113 A CB -0.800 18.055 19.000 -0.241 0.000 0.818 113 A HN 0.563 nan 8.150 nan 0.000 0.445 114 A N -0.516 122.233 122.820 -0.118 0.000 1.865 114 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 114 A C 2.150 179.684 177.584 -0.082 0.000 1.191 114 A CA 1.821 53.811 52.037 -0.079 0.000 0.623 114 A CB -0.750 18.217 19.000 -0.056 0.000 0.826 114 A HN 0.806 nan 8.150 nan 0.000 0.444 115 L N -0.313 120.841 121.223 -0.115 0.000 2.081 115 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 115 L C 1.881 178.674 176.870 -0.129 0.000 1.080 115 L CA 1.761 56.519 54.840 -0.137 0.000 0.754 115 L CB -0.329 41.625 42.059 -0.175 0.000 0.893 115 L HN 0.406 nan 8.230 nan 0.000 0.433 116 L N -0.639 120.512 121.223 -0.120 0.000 2.612 116 L HA 0.261 4.601 4.340 -0.000 0.000 0.230 116 L C 1.382 178.410 176.870 0.263 0.000 1.140 116 L CA 0.440 55.306 54.840 0.044 0.000 0.896 116 L CB -0.804 41.186 42.059 -0.115 0.000 1.065 116 L HN 0.532 nan 8.230 nan 0.000 0.447 117 G N 1.356 110.218 108.800 0.103 0.000 2.176 117 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 117 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 117 G C 0.098 174.955 174.900 -0.072 0.000 1.024 117 G CA -0.063 45.068 45.100 0.050 0.000 0.755 117 G HN 0.337 nan 8.290 nan 0.000 0.507 118 I N 1.116 121.597 120.570 -0.149 0.000 2.365 118 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 118 I C 0.697 176.753 176.117 -0.103 0.000 1.004 118 I CA -0.428 60.761 61.300 -0.186 0.000 1.311 118 I CB 1.504 39.249 38.000 -0.424 0.000 1.401 118 I HN -0.005 nan 8.210 nan 0.000 0.491 119 T N 6.177 120.701 114.554 -0.049 0.000 2.727 119 T HA 0.228 4.578 4.350 -0.000 0.000 0.295 119 T C 0.517 175.210 174.700 -0.012 0.000 0.915 119 T CA -0.386 61.695 62.100 -0.033 0.000 1.066 119 T CB 0.373 69.219 68.868 -0.037 0.000 0.891 119 T HN 0.208 nan 8.240 nan 0.000 0.516 123 E N -0.817 119.304 120.200 -0.132 0.000 2.304 123 E HA 0.517 4.867 4.350 -0.000 0.000 0.277 123 E C 0.117 176.635 176.600 -0.137 0.000 0.898 123 E CA -0.796 55.503 56.400 -0.169 0.000 0.764 123 E CB 1.992 31.585 29.700 -0.179 0.000 1.216 123 E HN 0.324 nan 8.360 nan 0.000 0.419 124 I N 2.026 122.424 120.570 -0.287 0.000 2.400 124 I HA 0.103 4.273 4.170 -0.000 0.000 0.248 124 I C 0.656 176.641 176.117 -0.218 0.000 1.109 124 I CA 0.771 61.818 61.300 -0.422 0.000 1.425 124 I CB 0.209 37.876 38.000 -0.555 0.000 1.094 124 I HN 0.543 nan 8.210 nan 0.000 0.425 125 E N -1.283 118.776 120.200 -0.235 0.000 2.430 125 E HA 0.208 4.558 4.350 -0.000 0.000 0.279 125 E C -2.039 174.423 176.600 -0.229 0.000 1.003 125 E CA -1.608 54.679 56.400 -0.188 0.000 0.801 125 E CB 2.241 31.812 29.700 -0.216 0.000 1.313 125 E HN -0.318 nan 8.360 nan 0.000 0.459 126 P HA -0.223 nan 4.420 nan 0.000 0.222 126 P C 0.539 177.731 177.300 -0.179 0.000 1.159 126 P CA 1.694 64.714 63.100 -0.132 0.000 0.920 126 P CB 0.160 31.830 31.700 -0.050 0.000 0.793 127 L N -2.286 118.785 121.223 -0.254 0.000 2.872 127 L HA 0.148 4.488 4.340 -0.000 0.000 0.245 127 L C -0.213 176.408 176.870 -0.414 0.000 1.211 127 L CA -0.225 54.468 54.840 -0.245 0.000 1.013 127 L CB 0.435 42.448 42.059 -0.077 0.000 1.326 127 L HN -0.246 nan 8.230 nan 0.000 0.525 128 V N 0.755 120.376 119.914 -0.489 0.000 2.383 128 V HA 0.282 4.402 4.120 -0.000 0.000 0.264 128 V C -2.248 173.542 176.094 -0.506 0.000 1.001 128 V CA -1.277 60.715 62.300 -0.514 0.000 0.828 128 V CB 0.897 32.393 31.823 -0.545 0.000 1.069 128 V HN 0.021 nan 8.190 nan 0.000 0.451 129 P HA 0.233 nan 4.420 nan 0.000 0.274 129 P C -0.652 176.152 177.300 -0.826 0.000 1.246 129 P CA -0.058 62.559 63.100 -0.805 0.000 0.795 129 P CB 1.454 32.546 31.700 -1.014 0.000 1.006 130 W N -0.173 120.785 121.300 -0.570 0.000 3.032 130 W HA 0.760 5.420 4.660 -0.000 0.000 0.341 130 W C -1.056 175.548 176.519 0.142 0.000 1.202 130 W CA -0.900 56.327 57.345 -0.196 0.000 1.132 130 W CB 1.246 30.622 29.460 -0.139 0.000 1.465 130 W HN 0.759 nan 8.180 nan 0.000 0.576 131 G N 0.403 109.542 108.800 0.564 0.000 2.348 131 G HA2 0.422 4.382 3.960 -0.000 0.000 0.296 131 G HA3 0.422 4.382 3.960 -0.000 0.000 0.296 131 G C -2.063 173.068 174.900 0.386 0.000 1.258 131 G CA -0.880 44.363 45.100 0.239 0.000 0.868 131 G HN 0.514 nan 8.290 nan 0.000 0.488 132 E N -0.394 119.918 120.200 0.187 0.000 2.317 132 E HA 0.490 4.840 4.350 -0.000 0.000 0.270 132 E C -0.582 176.035 176.600 0.028 0.000 0.885 132 E CA -0.795 55.693 56.400 0.147 0.000 0.760 132 E CB 2.800 32.586 29.700 0.144 0.000 1.227 132 E HN 0.381 nan 8.360 nan 0.000 0.434 133 L N 1.476 122.690 121.223 -0.015 0.000 2.467 133 L HA 0.123 4.463 4.340 -0.000 0.000 0.270 133 L C 1.069 177.884 176.870 -0.093 0.000 1.205 133 L CA 0.081 54.857 54.840 -0.107 0.000 0.828 133 L CB 0.155 42.114 42.059 -0.166 0.000 1.101 133 L HN 0.578 nan 8.230 nan 0.000 0.479 137 V N -0.530 119.297 119.914 -0.145 0.000 3.074 137 V HA 0.848 4.968 4.120 -0.000 0.000 0.314 137 V C -2.929 173.074 176.094 -0.152 0.000 1.117 137 V CA -2.653 59.551 62.300 -0.159 0.000 1.014 137 V CB 1.980 33.668 31.823 -0.226 0.000 1.057 137 V HN 0.272 nan 8.190 nan 0.000 0.438 138 P HA 0.261 nan 4.420 nan 0.000 0.272 138 P C 1.066 178.213 177.300 -0.255 0.000 1.223 138 P CA 0.616 63.646 63.100 -0.118 0.000 0.784 138 P CB 0.906 32.574 31.700 -0.054 0.000 0.923 139 G N 1.373 109.975 108.800 -0.330 0.000 2.469 139 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 139 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 139 G C 1.249 175.539 174.900 -1.016 0.000 1.150 139 G CA 0.630 45.345 45.100 -0.641 0.000 0.763 139 G HN 0.479 nan 8.290 nan 0.000 0.561 140 L N 0.761 121.498 121.223 -0.809 0.000 2.046 140 L HA 0.051 4.391 4.340 -0.000 0.000 0.208 140 L C 2.567 179.227 176.870 -0.350 0.000 1.077 140 L CA 2.598 57.057 54.840 -0.635 0.000 0.747 140 L CB -0.739 41.255 42.059 -0.109 0.000 0.896 140 L HN 0.458 nan 8.230 nan 0.000 0.432 141 E N -0.985 119.062 120.200 -0.255 0.000 2.150 141 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 141 E C 2.134 178.620 176.600 -0.189 0.000 0.985 141 E CA 1.232 57.530 56.400 -0.170 0.000 0.814 141 E CB -0.204 29.405 29.700 -0.151 0.000 0.752 141 E HN 0.439 nan 8.360 nan 0.000 0.466 142 L N 0.453 121.491 121.223 -0.308 0.000 2.156 142 L HA 0.067 4.407 4.340 -0.000 0.000 0.208 142 L C 2.147 178.808 176.870 -0.349 0.000 1.095 142 L CA 1.895 56.534 54.840 -0.336 0.000 0.770 142 L CB -0.609 41.159 42.059 -0.484 0.000 0.914 142 L HN 0.169 nan 8.230 nan 0.000 0.439 143 A N -1.324 121.290 122.820 -0.345 0.000 1.933 143 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 143 A C 2.363 179.907 177.584 -0.065 0.000 1.175 143 A CA 1.912 53.873 52.037 -0.127 0.000 0.628 143 A CB -0.839 18.120 19.000 -0.068 0.000 0.814 143 A HN 0.519 nan 8.150 nan 0.000 0.444 144 S N -1.599 114.067 115.700 -0.057 0.000 2.383 144 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 144 S C 1.600 176.215 174.600 0.026 0.000 1.026 144 S CA 0.774 58.972 58.200 -0.003 0.000 0.981 144 S CB -0.441 62.766 63.200 0.011 0.000 0.818 144 S HN 0.782 nan 8.310 nan 0.000 0.472 145 W N 2.496 123.690 121.300 -0.177 0.000 2.354 145 W HA -0.158 4.502 4.660 0.000 0.000 0.315 145 W C 1.431 177.841 176.519 -0.182 0.000 1.206 145 W CA 0.916 58.154 57.345 -0.177 0.000 1.290 145 W CB -0.236 29.095 29.460 -0.215 0.000 1.152 145 W HN 0.171 nan 8.180 nan 0.000 0.489 146 I N 1.395 121.887 120.570 -0.131 0.000 2.118 146 I HA -0.324 3.846 4.170 -0.000 0.000 0.241 146 I C 2.392 178.385 176.117 -0.207 0.000 1.070 146 I CA 2.183 63.342 61.300 -0.235 0.000 1.327 146 I CB -1.824 36.054 38.000 -0.204 0.000 1.034 146 I HN 0.179 nan 8.210 nan 0.000 0.405 147 E N 0.900 121.027 120.200 -0.121 0.000 2.070 147 E HA -0.238 4.112 4.350 -0.000 0.000 0.197 147 E C 2.254 178.774 176.600 -0.133 0.000 1.004 147 E CA 1.781 58.129 56.400 -0.087 0.000 0.805 147 E CB 0.007 29.689 29.700 -0.030 0.000 0.744 147 E HN 0.455 nan 8.360 nan 0.000 0.451 148 A N 0.989 123.700 122.820 -0.181 0.000 1.897 148 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 148 A C 2.114 179.508 177.584 -0.316 0.000 1.181 148 A CA 1.130 53.039 52.037 -0.213 0.000 0.620 148 A CB -0.305 18.572 19.000 -0.205 0.000 0.821 148 A HN 0.127 nan 8.150 nan 0.000 0.443 149 R N -0.269 119.930 120.500 -0.501 0.000 2.148 149 R HA 0.100 4.440 4.340 -0.000 0.000 0.223 149 R C 1.552 177.679 176.300 -0.290 0.000 1.088 149 R CA 0.859 56.664 56.100 -0.491 0.000 0.985 149 R CB -0.854 29.040 30.300 -0.677 0.000 0.880 149 R HN 0.550 nan 8.270 nan 0.000 0.451 150 L N -0.770 120.315 121.223 -0.229 0.000 2.590 150 L HA 0.247 4.587 4.340 -0.000 0.000 0.227 150 L C 0.962 177.786 176.870 -0.076 0.000 1.099 150 L CA 0.450 55.209 54.840 -0.135 0.000 0.872 150 L CB 0.147 42.138 42.059 -0.114 0.000 1.088 150 L HN 0.367 nan 8.230 nan 0.000 0.479 151 G N 1.371 110.120 108.800 -0.085 0.000 2.148 151 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.254 151 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.254 151 G C 0.293 175.184 174.900 -0.014 0.000 0.981 151 G CA 0.511 45.585 45.100 -0.043 0.000 0.670 151 G HN 0.406 nan 8.290 nan 0.000 0.528 152 R N -0.317 120.174 120.500 -0.015 0.000 2.651 152 R HA 0.536 4.876 4.340 -0.000 0.000 0.278 152 R C -0.427 175.879 176.300 0.011 0.000 1.010 152 R CA -0.906 55.201 56.100 0.011 0.000 0.896 152 R CB 0.989 31.309 30.300 0.034 0.000 1.211 152 R HN 0.101 nan 8.270 nan 0.000 0.456 153 K N 5.288 125.705 120.400 0.028 0.000 2.383 153 K HA 0.228 4.548 4.320 -0.000 0.000 0.286 153 K C -2.011 174.628 176.600 0.065 0.000 1.051 153 K CA -1.346 54.969 56.287 0.045 0.000 0.974 153 K CB 0.765 33.297 32.500 0.053 0.000 0.968 153 K HN 0.395 nan 8.250 nan 0.000 0.475 154 P HA 0.080 nan 4.420 nan 0.000 0.279 154 P C -0.985 176.402 177.300 0.144 0.000 1.252 154 P CA -0.783 62.380 63.100 0.105 0.000 0.811 154 P CB 0.802 32.577 31.700 0.126 0.000 1.035 155 L N 2.756 124.045 121.223 0.111 0.000 2.319 155 L HA 0.466 4.806 4.340 -0.000 0.000 0.280 155 L C -1.014 175.930 176.870 0.123 0.000 1.099 155 L CA -0.062 54.847 54.840 0.114 0.000 0.828 155 L CB -0.132 41.989 42.059 0.104 0.000 1.150 155 L HN 0.432 nan 8.230 nan 0.000 0.442 156 W N 7.042 128.298 121.300 -0.072 0.000 2.683 156 W HA 0.521 5.180 4.660 -0.000 0.000 0.329 156 W C -1.672 174.778 176.519 -0.115 0.000 1.037 156 W CA -1.664 55.538 57.345 -0.239 0.000 1.232 156 W CB 1.275 30.649 29.460 -0.144 0.000 1.390 156 W HN 0.785 nan 8.180 nan 0.000 0.465 157 C N 6.312 125.371 119.300 -0.402 0.000 2.293 157 C HA 0.795 5.255 4.460 -0.000 0.000 0.323 157 C C 0.822 175.504 174.990 -0.513 0.000 1.240 157 C CA 0.212 58.964 59.018 -0.443 0.000 1.497 157 C CB -0.055 27.638 27.740 -0.078 0.000 2.171 157 C HN 1.010 nan 8.230 nan 0.000 0.465 158 G N 3.833 112.150 108.800 -0.805 0.000 3.829 158 G HA2 0.124 4.084 3.960 -0.000 0.000 0.279 158 G HA3 0.124 4.084 3.960 -0.000 0.000 0.279 158 G C 0.658 175.391 174.900 -0.278 0.000 1.008 158 G CA 0.079 44.963 45.100 -0.360 0.000 0.840 158 G HN 0.703 nan 8.290 nan 0.000 0.474 159 D N 1.525 121.756 120.400 -0.282 0.000 2.191 159 D HA -0.189 4.451 4.640 -0.000 0.000 0.190 159 D C 2.457 178.696 176.300 -0.103 0.000 1.007 159 D CA 2.221 56.124 54.000 -0.162 0.000 0.865 159 D CB -0.156 40.562 40.800 -0.136 0.000 0.929 159 D HN 0.495 nan 8.370 nan 0.000 0.447 160 T N -3.197 111.286 114.554 -0.120 0.000 3.085 160 T HA 0.419 4.769 4.350 -0.000 0.000 0.264 160 T C 0.933 175.566 174.700 -0.112 0.000 1.019 160 T CA -0.098 61.953 62.100 -0.081 0.000 0.910 160 T CB 0.433 69.270 68.868 -0.052 0.000 1.059 160 T HN 0.120 nan 8.240 nan 0.000 0.542 161 G N 2.765 111.396 108.800 -0.281 0.000 2.636 161 G HA2 0.519 4.479 3.960 -0.000 0.000 0.246 161 G HA3 0.519 4.479 3.960 -0.000 0.000 0.246 161 G C -2.593 172.300 174.900 -0.010 0.000 1.216 161 G CA -1.193 43.654 45.100 -0.422 0.000 0.854 161 G HN 0.228 nan 8.290 nan 0.000 0.572 162 P HA 0.129 nan 4.420 nan 0.000 0.272 162 P C 0.710 178.225 177.300 0.358 0.000 1.240 162 P CA -0.431 62.815 63.100 0.243 0.000 0.791 162 P CB 0.946 32.767 31.700 0.201 0.000 0.978 163 E N 0.150 120.477 120.200 0.210 0.000 2.219 163 E HA -0.097 4.253 4.350 -0.000 0.000 0.198 163 E C -0.360 176.316 176.600 0.127 0.000 0.998 163 E CA 0.961 57.464 56.400 0.172 0.000 0.818 163 E CB 0.133 29.897 29.700 0.107 0.000 0.741 163 E HN 0.130 nan 8.360 nan 0.000 0.477 164 V N 0.972 120.951 119.914 0.107 0.000 2.808 164 V HA 0.263 4.383 4.120 -0.000 0.000 0.308 164 V C -0.799 175.320 176.094 0.042 0.000 1.099 164 V CA -0.725 61.594 62.300 0.031 0.000 0.920 164 V CB 2.007 33.841 31.823 0.018 0.000 1.014 164 V HN 0.147 nan 8.190 nan 0.000 0.425 165 V N 3.821 123.719 119.914 -0.026 0.000 2.547 165 V HA 0.712 4.832 4.120 -0.000 0.000 0.299 165 V C -0.027 176.071 176.094 0.007 0.000 1.040 165 V CA 0.319 62.634 62.300 0.025 0.000 0.913 165 V CB 1.652 33.487 31.823 0.020 0.000 0.992 165 V HN 1.043 nan 8.190 nan 0.000 0.449 166 Q N 3.959 123.798 119.800 0.064 0.000 2.536 166 Q HA 0.383 4.723 4.340 -0.000 0.000 0.212 166 Q C 1.006 177.079 176.000 0.122 0.000 0.743 166 Q CA -0.342 55.494 55.803 0.055 0.000 0.929 166 Q CB 0.476 29.248 28.738 0.057 0.000 1.313 166 Q HN 0.816 nan 8.270 nan 0.000 0.524 167 R N 1.255 121.862 120.500 0.178 0.000 2.221 167 R HA 0.500 4.840 4.340 -0.000 0.000 0.327 167 R C -1.454 175.035 176.300 0.315 0.000 1.033 167 R CA -0.167 56.099 56.100 0.276 0.000 0.887 167 R CB 1.116 31.565 30.300 0.249 0.000 1.057 167 R HN 0.085 nan 8.270 nan 0.000 0.455 168 V N 3.027 123.181 119.914 0.401 0.000 2.823 168 V HA 0.790 4.910 4.120 -0.000 0.000 0.312 168 V C -0.484 176.000 176.094 0.650 0.000 1.072 168 V CA -0.805 61.761 62.300 0.443 0.000 0.937 168 V CB 1.831 33.830 31.823 0.292 0.000 1.013 168 V HN 0.962 nan 8.190 nan 0.000 0.430 169 A N 2.774 125.990 122.820 0.659 0.000 2.479 169 A HA 1.087 5.407 4.320 -0.000 0.000 0.296 169 A C -1.537 176.476 177.584 0.714 0.000 1.121 169 A CA -0.595 51.809 52.037 0.611 0.000 0.743 169 A CB 1.944 21.200 19.000 0.425 0.000 1.323 169 A HN 1.626 nan 8.150 nan 0.000 0.415 170 W N -1.761 119.655 121.300 0.194 0.000 2.982 170 W HA 0.593 5.253 4.660 -0.000 0.000 0.344 170 W C -1.746 174.802 176.519 0.047 0.000 1.215 170 W CA -0.916 56.384 57.345 -0.075 0.000 1.182 170 W CB 0.644 30.032 29.460 -0.119 0.000 1.437 170 W HN 1.109 nan 8.180 nan 0.000 0.570 171 C N 3.410 122.804 119.300 0.157 0.000 2.716 171 C HA 0.670 5.130 4.460 -0.000 0.000 0.366 171 C C 0.487 175.591 174.990 0.191 0.000 1.073 171 C CA 0.417 59.535 59.018 0.166 0.000 1.260 171 C CB 0.334 28.308 27.740 0.390 0.000 1.755 171 C HN 1.012 nan 8.230 nan 0.000 0.475 172 T N 3.263 117.916 114.554 0.165 0.000 2.766 172 T HA 0.631 4.981 4.350 -0.000 0.000 0.295 172 T C 0.987 175.698 174.700 0.018 0.000 1.024 172 T CA 1.267 63.420 62.100 0.088 0.000 1.018 172 T CB 0.996 69.903 68.868 0.064 0.000 1.002 172 T HN 2.681 nan 8.240 nan 0.000 0.532 173 G N 0.833 109.542 108.800 -0.151 0.000 2.528 173 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.262 173 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.262 173 G C 0.474 175.139 174.900 -0.392 0.000 1.200 173 G CA 0.036 44.773 45.100 -0.605 0.000 0.951 173 G HN 1.813 nan 8.290 nan 0.000 0.566 174 G N 0.684 109.335 108.800 -0.249 0.000 3.316 174 G HA2 0.556 4.516 3.960 -0.000 0.000 0.255 174 G HA3 0.556 4.516 3.960 -0.000 0.000 0.255 174 G C 0.853 175.811 174.900 0.095 0.000 0.880 174 G CA 0.979 46.105 45.100 0.043 0.000 1.956 174 G HN 1.721 nan 8.290 nan 0.000 0.634 175 G N 0.200 109.117 108.800 0.194 0.000 3.502 175 G HA2 0.196 4.156 3.960 -0.000 0.000 0.267 175 G HA3 0.196 4.156 3.960 -0.000 0.000 0.267 175 G C 1.185 176.361 174.900 0.461 0.000 1.090 175 G CA -0.188 45.129 45.100 0.362 0.000 0.795 175 G HN 0.485 nan 8.290 nan 0.000 0.535 176 Q N 1.304 121.311 119.800 0.344 0.000 2.112 176 Q HA -0.182 4.158 4.340 -0.000 0.000 0.206 176 Q C 2.615 178.695 176.000 0.134 0.000 0.987 176 Q CA 1.865 57.891 55.803 0.372 0.000 0.858 176 Q CB -0.536 28.303 28.738 0.169 0.000 0.905 176 Q HN 0.531 nan 8.270 nan 0.000 0.420 177 S N -0.534 115.134 115.700 -0.053 0.000 2.528 177 S HA -0.100 4.370 4.470 -0.000 0.000 0.244 177 S C 1.081 175.563 174.600 -0.196 0.000 0.982 177 S CA 0.611 58.700 58.200 -0.184 0.000 0.953 177 S CB -0.353 62.669 63.200 -0.296 0.000 0.754 177 S HN 0.286 nan 8.310 nan 0.000 0.529 178 F N 0.799 120.716 119.950 -0.055 0.000 2.765 178 F HA 0.450 4.977 4.527 -0.000 0.000 0.302 178 F C 1.629 177.072 175.800 -0.595 0.000 1.111 178 F CA -1.356 56.521 58.000 -0.206 0.000 1.359 178 F CB -0.476 38.501 39.000 -0.039 0.000 1.097 178 F HN 0.236 nan 8.300 nan 0.000 0.577 179 I N 0.013 120.282 120.570 -0.503 0.000 2.208 179 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 179 I C 1.883 177.818 176.117 -0.303 0.000 1.097 179 I CA 1.675 62.575 61.300 -0.668 0.000 1.363 179 I CB -0.029 37.774 38.000 -0.330 0.000 1.051 179 I HN -0.035 nan 8.210 nan 0.000 0.413 180 D N -0.035 120.271 120.400 -0.156 0.000 2.117 180 D HA -0.188 4.452 4.640 -0.000 0.000 0.198 180 D C 2.317 178.592 176.300 -0.041 0.000 0.982 180 D CA 1.582 55.539 54.000 -0.072 0.000 0.828 180 D CB -0.327 40.448 40.800 -0.042 0.000 0.967 180 D HN 0.365 nan 8.370 nan 0.000 0.464 181 S N 0.506 116.190 115.700 -0.027 0.000 2.370 181 S HA -0.186 4.284 4.470 -0.000 0.000 0.226 181 S C 2.067 176.667 174.600 0.001 0.000 1.033 181 S CA 1.773 59.978 58.200 0.008 0.000 1.011 181 S CB -0.169 63.058 63.200 0.046 0.000 0.852 181 S HN 0.222 nan 8.310 nan 0.000 0.457 182 A N 1.525 124.297 122.820 -0.080 0.000 1.898 182 A HA 0.302 4.622 4.320 -0.000 0.000 0.216 182 A C 2.571 180.210 177.584 0.091 0.000 1.181 182 A CA 1.800 53.836 52.037 -0.002 0.000 0.620 182 A CB -1.540 17.420 19.000 -0.066 0.000 0.819 182 A HN 0.893 nan 8.150 nan 0.000 0.442 183 A N -0.263 122.575 122.820 0.029 0.000 1.883 183 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 183 A C 2.224 179.833 177.584 0.041 0.000 1.186 183 A CA 1.999 54.065 52.037 0.048 0.000 0.624 183 A CB -0.497 18.512 19.000 0.015 0.000 0.822 183 A HN 0.497 nan 8.150 nan 0.000 0.444 184 R N -1.948 118.573 120.500 0.035 0.000 2.105 184 R HA -0.137 4.203 4.340 -0.000 0.000 0.239 184 R C 1.885 178.199 176.300 0.023 0.000 1.135 184 R CA 1.749 57.863 56.100 0.024 0.000 0.967 184 R CB -0.491 29.828 30.300 0.032 0.000 0.861 184 R HN 0.579 nan 8.270 nan 0.000 0.442 185 F N -0.202 119.698 119.950 -0.082 0.000 2.134 185 F HA 0.050 4.577 4.527 0.000 0.000 0.299 185 F C 0.788 176.496 175.800 -0.153 0.000 1.097 185 F CA 1.851 59.771 58.000 -0.134 0.000 1.264 185 F CB 0.128 39.026 39.000 -0.170 0.000 1.001 185 F HN 0.148 nan 8.300 nan 0.000 0.479 186 G N 1.011 109.788 108.800 -0.039 0.000 2.768 186 G HA2 0.258 4.218 3.960 -0.000 0.000 0.666 186 G HA3 0.258 4.218 3.960 -0.000 0.000 0.666 186 G C -1.113 173.796 174.900 0.016 0.000 1.162 186 G CA -0.436 44.595 45.100 -0.115 0.000 1.226 186 G HN 1.002 nan 8.290 nan 0.000 0.535 187 V N -1.425 118.567 119.914 0.130 0.000 3.167 187 V HA 0.882 5.002 4.120 -0.000 0.000 0.310 187 V C 0.390 176.609 176.094 0.208 0.000 1.207 187 V CA -0.340 62.083 62.300 0.206 0.000 1.059 187 V CB 2.112 34.126 31.823 0.319 0.000 1.079 187 V HN 0.196 nan 8.190 nan 0.000 0.446 188 D N 0.745 121.294 120.400 0.247 0.000 2.277 188 D HA 0.494 5.134 4.640 -0.000 0.000 0.209 188 D C 0.621 177.159 176.300 0.397 0.000 0.970 188 D CA 1.646 55.813 54.000 0.278 0.000 0.874 188 D CB 1.000 41.943 40.800 0.239 0.000 0.982 188 D HN 1.008 nan 8.370 nan 0.000 0.504 189 A N -0.038 123.029 122.820 0.410 0.000 2.515 189 A HA 0.570 4.890 4.320 -0.000 0.000 0.298 189 A C -1.793 176.131 177.584 0.566 0.000 1.059 189 A CA -0.601 51.745 52.037 0.516 0.000 0.698 189 A CB 1.680 20.973 19.000 0.487 0.000 1.289 189 A HN -0.009 nan 8.150 nan 0.000 0.404 190 F N 1.576 121.801 119.950 0.459 0.000 2.540 190 F HA 0.817 5.344 4.527 0.000 0.000 0.317 190 F C -1.100 174.969 175.800 0.448 0.000 1.104 190 F CA -1.290 56.979 58.000 0.448 0.000 0.913 190 F CB 1.361 40.636 39.000 0.458 0.000 1.170 190 F HN 0.451 nan 8.300 nan 0.000 0.450 191 I N 5.238 125.526 120.570 -0.470 0.000 2.498 191 I HA 0.486 4.656 4.170 -0.000 0.000 0.290 191 I C -0.213 175.557 176.117 -0.580 0.000 1.032 191 I CA -0.395 60.680 61.300 -0.375 0.000 1.073 191 I CB 2.149 40.063 38.000 -0.143 0.000 1.251 191 I HN 0.703 nan 8.210 nan 0.000 0.426 192 T N 2.220 116.578 114.554 -0.327 0.000 2.590 192 T HA 0.521 4.871 4.350 -0.000 0.000 0.282 192 T C 0.763 175.449 174.700 -0.022 0.000 0.989 192 T CA 0.246 62.280 62.100 -0.111 0.000 1.091 192 T CB 1.314 70.247 68.868 0.109 0.000 1.460 192 T HN 0.665 nan 8.240 nan 0.000 0.499 193 G N -0.262 108.555 108.800 0.029 0.000 2.524 193 G HA2 0.288 4.248 3.960 -0.000 0.000 0.210 193 G HA3 0.288 4.248 3.960 -0.000 0.000 0.210 193 G C 0.294 175.255 174.900 0.102 0.000 1.187 193 G CA 0.200 45.314 45.100 0.023 0.000 0.825 193 G HN 0.690 nan 8.290 nan 0.000 0.558 194 E N -1.166 119.122 120.200 0.148 0.000 2.284 194 E HA 0.608 4.958 4.350 -0.000 0.000 0.255 194 E C -1.409 175.356 176.600 0.274 0.000 1.052 194 E CA -0.744 55.770 56.400 0.191 0.000 0.904 194 E CB 2.804 32.612 29.700 0.179 0.000 1.217 194 E HN 0.024 nan 8.360 nan 0.000 0.438 195 V N 0.234 120.283 119.914 0.225 0.000 2.971 195 V HA 0.469 4.589 4.120 -0.000 0.000 0.309 195 V C -1.311 174.836 176.094 0.089 0.000 1.130 195 V CA -0.282 62.155 62.300 0.228 0.000 0.964 195 V CB 2.339 34.346 31.823 0.307 0.000 1.029 195 V HN 0.710 nan 8.190 nan 0.000 0.427 196 S N 2.775 118.481 115.700 0.010 0.000 2.638 196 S HA 0.415 4.885 4.470 -0.000 0.000 0.302 196 S C 0.681 175.238 174.600 -0.072 0.000 1.096 196 S CA -0.390 57.797 58.200 -0.021 0.000 0.953 196 S CB 1.789 64.973 63.200 -0.026 0.000 1.107 196 S HN 0.909 nan 8.310 nan 0.000 0.503 197 E N 1.627 121.793 120.200 -0.056 0.000 2.097 197 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 197 E C 1.782 178.280 176.600 -0.170 0.000 1.000 197 E CA 1.893 58.244 56.400 -0.082 0.000 0.804 197 E CB -0.129 29.565 29.700 -0.011 0.000 0.740 197 E HN 0.775 nan 8.360 nan 0.000 0.454 198 Q N -0.698 119.048 119.800 -0.091 0.000 2.369 198 Q HA -0.033 4.307 4.340 -0.000 0.000 0.206 198 Q C 1.733 177.631 176.000 -0.171 0.000 0.963 198 Q CA 1.419 57.189 55.803 -0.055 0.000 0.894 198 Q CB -0.241 28.500 28.738 0.004 0.000 0.965 198 Q HN 0.051 nan 8.270 nan 0.000 0.475 199 T N 1.599 116.008 114.554 -0.242 0.000 2.867 199 T HA -0.029 4.321 4.350 -0.000 0.000 0.268 199 T C 1.763 176.203 174.700 -0.433 0.000 1.057 199 T CA 0.742 62.623 62.100 -0.366 0.000 1.136 199 T CB 0.004 68.578 68.868 -0.490 0.000 0.874 199 T HN 0.233 nan 8.240 nan 0.000 0.466 200 I N 1.201 121.514 120.570 -0.428 0.000 2.394 200 I HA -0.109 4.061 4.170 -0.000 0.000 0.251 200 I C 2.227 178.154 176.117 -0.318 0.000 1.136 200 I CA 1.375 62.449 61.300 -0.376 0.000 1.425 200 I CB -1.035 36.739 38.000 -0.378 0.000 1.079 200 I HN 0.332 nan 8.210 nan 0.000 0.425 201 H N -0.121 118.893 119.070 -0.094 0.000 2.436 201 H HA 0.093 4.649 4.556 0.000 0.000 0.294 201 H C 2.422 177.705 175.328 -0.076 0.000 1.048 201 H CA 0.987 56.992 56.048 -0.072 0.000 1.353 201 H CB -0.263 29.462 29.762 -0.060 0.000 1.414 201 H HN 0.196 nan 8.280 nan 0.000 0.536 202 S N 0.694 116.373 115.700 -0.034 0.000 2.383 202 S HA -0.079 4.391 4.470 -0.000 0.000 0.227 202 S C 2.405 176.981 174.600 -0.039 0.000 1.026 202 S CA 0.859 59.033 58.200 -0.044 0.000 0.981 202 S CB -0.129 63.014 63.200 -0.095 0.000 0.818 202 S HN 0.545 nan 8.310 nan 0.000 0.472 203 A N 1.775 124.553 122.820 -0.071 0.000 1.929 203 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 203 A C 2.151 179.728 177.584 -0.011 0.000 1.176 203 A CA 0.962 52.993 52.037 -0.009 0.000 0.628 203 A CB -0.311 18.705 19.000 0.027 0.000 0.816 203 A HN 0.403 nan 8.150 nan 0.000 0.444 204 R N -0.359 120.127 120.500 -0.023 0.000 2.062 204 R HA -0.038 4.302 4.340 -0.000 0.000 0.229 204 R C 1.872 178.168 176.300 -0.007 0.000 1.128 204 R CA 1.448 57.536 56.100 -0.019 0.000 0.960 204 R CB -0.252 30.047 30.300 -0.001 0.000 0.855 204 R HN 0.606 nan 8.270 nan 0.000 0.432 205 E N 0.364 120.569 120.200 0.008 0.000 2.358 205 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 205 E C 1.237 177.838 176.600 0.002 0.000 1.010 205 E CA 0.581 56.984 56.400 0.005 0.000 0.856 205 E CB 0.300 30.006 29.700 0.011 0.000 0.795 205 E HN 0.319 nan 8.360 nan 0.000 0.504 206 Q N -0.618 119.185 119.800 0.004 0.000 2.219 206 Q HA 0.144 4.484 4.340 -0.000 0.000 0.209 206 Q C 0.363 176.374 176.000 0.017 0.000 0.854 206 Q CA 0.157 55.965 55.803 0.010 0.000 0.960 206 Q CB 1.316 30.062 28.738 0.012 0.000 1.116 206 Q HN 0.303 nan 8.270 nan 0.000 0.500 207 G N 1.729 110.533 108.800 0.007 0.000 2.273 207 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.280 207 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.280 207 G C -0.147 174.766 174.900 0.021 0.000 1.047 207 G CA 0.761 45.862 45.100 0.003 0.000 0.869 207 G HN 0.375 nan 8.290 nan 0.000 0.502 208 L N -3.428 117.818 121.223 0.038 0.000 2.333 208 L HA 0.811 5.151 4.340 -0.000 0.000 0.263 208 L C 0.182 177.107 176.870 0.091 0.000 1.014 208 L CA -1.629 53.279 54.840 0.113 0.000 0.820 208 L CB 1.377 43.564 42.059 0.213 0.000 1.352 208 L HN 0.085 nan 8.230 nan 0.000 0.421 209 H N 1.048 120.303 119.070 0.309 0.000 2.629 209 H HA 0.370 4.926 4.556 -0.000 0.000 0.357 209 H C -1.457 174.080 175.328 0.349 0.000 1.121 209 H CA 0.262 56.519 56.048 0.348 0.000 1.406 209 H CB 2.020 32.071 29.762 0.483 0.000 1.456 209 H HN 0.573 nan 8.280 nan 0.000 0.579 210 F N 2.822 122.842 119.950 0.117 0.000 2.547 210 F HA 0.314 4.841 4.527 -0.000 0.000 0.316 210 F C -1.855 173.858 175.800 -0.145 0.000 1.121 210 F CA -0.987 57.084 58.000 0.118 0.000 0.911 210 F CB 0.981 40.057 39.000 0.126 0.000 1.179 210 F HN 0.315 nan 8.300 nan 0.000 0.443 211 Y N 4.359 124.209 120.300 -0.750 0.000 2.331 211 Y HA 0.678 5.228 4.550 -0.000 0.000 0.334 211 Y C -0.199 175.160 175.900 -0.902 0.000 0.960 211 Y CA -1.103 56.653 58.100 -0.573 0.000 1.130 211 Y CB 2.009 40.317 38.460 -0.254 0.000 1.164 211 Y HN 0.802 nan 8.280 nan 0.000 0.458 212 A N 2.043 124.569 122.820 -0.489 0.000 2.412 212 A HA 0.675 4.995 4.320 -0.000 0.000 0.334 212 A C 0.645 178.209 177.584 -0.033 0.000 1.419 212 A CA -0.175 51.748 52.037 -0.190 0.000 0.930 212 A CB -0.046 18.996 19.000 0.069 0.000 1.149 212 A HN 0.919 nan 8.150 nan 0.000 0.515 213 A N 1.984 124.787 122.820 -0.028 0.000 2.307 213 A HA 0.545 4.865 4.320 -0.000 0.000 0.218 213 A C 1.125 178.728 177.584 0.032 0.000 1.228 213 A CA 0.515 52.553 52.037 0.001 0.000 0.857 213 A CB -0.682 18.292 19.000 -0.042 0.000 0.897 213 A HN 2.516 nan 8.150 nan 0.000 0.495 214 G N -1.672 107.166 108.800 0.064 0.000 3.225 214 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.686 214 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.686 214 G C 0.009 175.001 174.900 0.153 0.000 1.105 214 G CA 0.185 45.354 45.100 0.116 0.000 0.831 214 G HN 0.632 nan 8.290 nan 0.000 0.578 215 H N 1.148 120.294 119.070 0.127 0.000 2.270 215 H HA -0.130 4.426 4.556 0.000 0.000 0.299 215 H C 2.264 177.704 175.328 0.187 0.000 1.077 215 H CA 2.583 58.721 56.048 0.150 0.000 1.294 215 H CB 0.139 29.977 29.762 0.126 0.000 1.371 215 H HN 0.847 nan 8.280 nan 0.000 0.491 216 H N -0.150 119.122 119.070 0.336 0.000 2.293 216 H HA -0.091 4.465 4.556 0.000 0.000 0.300 216 H C 2.230 177.675 175.328 0.195 0.000 1.082 216 H CA 1.900 58.107 56.048 0.264 0.000 1.308 216 H CB -0.536 29.327 29.762 0.169 0.000 1.375 216 H HN 0.450 nan 8.280 nan 0.000 0.495 217 A N -0.469 122.485 122.820 0.223 0.000 1.958 217 A HA -0.227 4.093 4.320 -0.000 0.000 0.221 217 A C 2.322 179.912 177.584 0.009 0.000 1.178 217 A CA 2.419 54.520 52.037 0.107 0.000 0.642 217 A CB -1.088 17.974 19.000 0.103 0.000 0.816 217 A HN 0.722 nan 8.150 nan 0.000 0.453 218 T N -3.326 111.239 114.554 0.018 0.000 3.122 218 T HA 0.274 4.624 4.350 -0.000 0.000 0.250 218 T C 0.560 175.246 174.700 -0.022 0.000 1.067 218 T CA 0.499 62.586 62.100 -0.022 0.000 0.966 218 T CB 0.163 69.020 68.868 -0.018 0.000 1.002 218 T HN 0.545 nan 8.240 nan 0.000 0.542 219 E N 0.528 120.724 120.200 -0.007 0.000 2.789 219 E HA 0.279 4.629 4.350 -0.000 0.000 0.208 219 E C 1.168 177.730 176.600 -0.062 0.000 0.988 219 E CA -0.250 56.154 56.400 0.007 0.000 1.092 219 E CB 0.550 30.381 29.700 0.218 0.000 1.066 219 E HN 0.378 nan 8.360 nan 0.000 0.465 220 R N -0.111 120.314 120.500 -0.125 0.000 2.206 220 R HA 0.073 4.413 4.340 -0.000 0.000 0.198 220 R C 2.212 178.345 176.300 -0.278 0.000 0.986 220 R CA 0.663 56.676 56.100 -0.145 0.000 1.029 220 R CB 0.119 30.386 30.300 -0.055 0.000 0.966 220 R HN 0.132 nan 8.270 nan 0.000 0.487 221 G N 0.642 109.319 108.800 -0.205 0.000 2.529 221 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.219 221 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.219 221 G C 1.416 176.178 174.900 -0.230 0.000 1.177 221 G CA 1.162 46.135 45.100 -0.211 0.000 0.773 221 G HN 0.448 nan 8.290 nan 0.000 0.573 222 G N 0.379 109.049 108.800 -0.217 0.000 2.394 222 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.215 222 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.215 222 G C 1.733 176.510 174.900 -0.205 0.000 1.165 222 G CA 0.903 45.879 45.100 -0.208 0.000 0.784 222 G HN 0.385 nan 8.290 nan 0.000 0.535 223 I N 0.447 120.898 120.570 -0.199 0.000 2.353 223 I HA 0.075 4.245 4.170 -0.000 0.000 0.248 223 I C 2.596 178.560 176.117 -0.254 0.000 1.119 223 I CA 0.936 62.164 61.300 -0.120 0.000 1.417 223 I CB -0.302 37.730 38.000 0.054 0.000 1.078 223 I HN 0.133 nan 8.210 nan 0.000 0.421 224 R N 0.613 120.766 120.500 -0.579 0.000 2.082 224 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 224 R C 2.331 178.462 176.300 -0.281 0.000 1.136 224 R CA 1.865 57.545 56.100 -0.701 0.000 0.935 224 R CB -0.636 29.166 30.300 -0.832 0.000 0.842 224 R HN 0.414 nan 8.270 nan 0.000 0.430 225 A N 0.833 123.518 122.820 -0.226 0.000 1.948 225 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 225 A C 2.061 179.611 177.584 -0.057 0.000 1.177 225 A CA 1.634 53.600 52.037 -0.119 0.000 0.636 225 A CB -0.709 18.221 19.000 -0.116 0.000 0.815 225 A HN 0.433 nan 8.150 nan 0.000 0.449 226 L N -0.089 121.076 121.223 -0.096 0.000 2.093 226 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 226 L C 2.450 179.354 176.870 0.056 0.000 1.085 226 L CA 2.549 57.352 54.840 -0.061 0.000 0.755 226 L CB -0.654 41.312 42.059 -0.154 0.000 0.904 226 L HN 0.284 nan 8.230 nan 0.000 0.435 227 S N -0.273 115.441 115.700 0.023 0.000 2.368 227 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 227 S C 1.768 176.400 174.600 0.053 0.000 1.030 227 S CA 1.618 59.854 58.200 0.059 0.000 0.999 227 S CB -0.367 62.890 63.200 0.094 0.000 0.844 227 S HN 0.573 nan 8.310 nan 0.000 0.459 228 E N -0.084 120.138 120.200 0.036 0.000 2.107 228 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 228 E C 1.676 178.298 176.600 0.036 0.000 0.982 228 E CA 0.850 57.263 56.400 0.022 0.000 0.809 228 E CB -0.163 29.541 29.700 0.007 0.000 0.756 228 E HN 0.672 nan 8.360 nan 0.000 0.459 229 W N 1.352 122.594 121.300 -0.097 0.000 2.358 229 W HA -0.152 4.508 4.660 -0.000 0.000 0.303 229 W C 1.565 178.024 176.519 -0.100 0.000 1.208 229 W CA 1.293 58.574 57.345 -0.106 0.000 1.274 229 W CB -0.106 29.267 29.460 -0.146 0.000 1.138 229 W HN -0.022 nan 8.180 nan 0.000 0.515 230 L N 0.659 121.924 121.223 0.071 0.000 2.093 230 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 230 L C 2.232 178.998 176.870 -0.173 0.000 1.085 230 L CA 1.275 56.063 54.840 -0.086 0.000 0.755 230 L CB -0.953 41.127 42.059 0.034 0.000 0.904 230 L HN 0.012 nan 8.230 nan 0.000 0.435 231 N N 0.083 118.719 118.700 -0.107 0.000 2.381 231 N HA -0.145 4.595 4.740 -0.000 0.000 0.182 231 N C 1.469 176.887 175.510 -0.153 0.000 1.025 231 N CA 1.031 54.021 53.050 -0.099 0.000 0.888 231 N CB 0.060 38.518 38.487 -0.049 0.000 0.965 231 N HN 0.498 nan 8.380 nan 0.000 0.438 232 E N -0.331 119.735 120.200 -0.223 0.000 2.447 232 E HA 0.154 4.504 4.350 -0.000 0.000 0.195 232 E C 0.493 176.877 176.600 -0.359 0.000 1.028 232 E CA 0.190 56.441 56.400 -0.248 0.000 0.876 232 E CB 0.293 29.859 29.700 -0.223 0.000 0.885 232 E HN 0.293 nan 8.360 nan 0.000 0.500 233 N N 0.650 119.036 118.700 -0.524 0.000 2.197 233 N HA 0.040 4.780 4.740 -0.000 0.000 0.228 233 N C -0.178 175.095 175.510 -0.394 0.000 1.212 233 N CA 0.350 53.063 53.050 -0.562 0.000 0.883 233 N CB 1.468 39.321 38.487 -1.057 0.000 1.107 233 N HN 0.094 nan 8.380 nan 0.000 0.519 234 T N -3.315 111.066 114.554 -0.288 0.000 2.731 234 T HA 0.293 4.643 4.350 -0.000 0.000 0.300 234 T C -0.852 173.772 174.700 -0.126 0.000 1.283 234 T CA -0.558 61.434 62.100 -0.180 0.000 1.005 234 T CB 2.053 70.831 68.868 -0.150 0.000 1.420 234 T HN -0.291 nan 8.240 nan 0.000 0.503 235 D N 0.453 120.803 120.400 -0.083 0.000 2.402 235 D HA 0.304 4.944 4.640 -0.000 0.000 0.216 235 D C 0.490 176.765 176.300 -0.041 0.000 1.128 235 D CA -0.092 53.872 54.000 -0.059 0.000 0.833 235 D CB 0.176 40.949 40.800 -0.044 0.000 0.971 235 D HN 0.426 nan 8.370 nan 0.000 0.503 236 L N 0.902 122.099 121.223 -0.044 0.000 2.467 236 L HA 0.061 4.401 4.340 -0.000 0.000 0.270 236 L C 0.739 177.598 176.870 -0.017 0.000 1.205 236 L CA 0.021 54.848 54.840 -0.022 0.000 0.828 236 L CB 0.409 42.456 42.059 -0.021 0.000 1.101 236 L HN -0.150 nan 8.230 nan 0.000 0.479 237 D N 1.952 122.351 120.400 -0.000 0.000 2.485 237 D HA 0.311 4.951 4.640 -0.000 0.000 0.221 237 D C -0.920 175.391 176.300 0.020 0.000 1.112 237 D CA -0.301 53.703 54.000 0.006 0.000 0.911 237 D CB 0.736 41.542 40.800 0.010 0.000 1.019 237 D HN 0.064 nan 8.370 nan 0.000 0.516 238 V N 3.344 123.270 119.914 0.021 0.000 2.398 238 V HA 0.481 4.601 4.120 -0.000 0.000 0.286 238 V C 0.438 176.570 176.094 0.062 0.000 1.026 238 V CA -0.591 61.736 62.300 0.044 0.000 0.868 238 V CB 1.647 33.494 31.823 0.041 0.000 0.982 238 V HN 0.500 nan 8.190 nan 0.000 0.443 239 T N 5.752 120.353 114.554 0.077 0.000 2.815 239 T HA 0.445 4.795 4.350 -0.000 0.000 0.289 239 T C -0.668 174.111 174.700 0.133 0.000 1.000 239 T CA -0.212 61.942 62.100 0.089 0.000 0.958 239 T CB 0.863 69.760 68.868 0.049 0.000 0.944 239 T HN 0.468 nan 8.240 nan 0.000 0.442 240 F N 5.655 125.624 119.950 0.032 0.000 2.427 240 F HA 0.585 5.112 4.527 0.000 0.000 0.352 240 F C -0.901 174.925 175.800 0.045 0.000 1.100 240 F CA -1.334 56.691 58.000 0.041 0.000 1.191 240 F CB 0.325 39.344 39.000 0.032 0.000 1.128 240 F HN 0.281 nan 8.300 nan 0.000 0.533 241 I N 5.949 126.060 120.570 -0.765 0.000 2.389 241 I HA 0.174 4.344 4.170 -0.000 0.000 0.288 241 I C -0.675 174.863 176.117 -0.965 0.000 0.999 241 I CA -0.847 60.060 61.300 -0.654 0.000 1.129 241 I CB 1.112 38.952 38.000 -0.267 0.000 1.288 241 I HN 0.496 nan 8.210 nan 0.000 0.444 242 D N 7.896 127.835 120.400 -0.769 0.000 2.380 242 D HA 0.332 4.972 4.640 -0.000 0.000 0.230 242 D C -0.401 175.860 176.300 -0.065 0.000 1.154 242 D CA -0.178 53.637 54.000 -0.308 0.000 0.859 242 D CB 0.551 41.353 40.800 0.004 0.000 1.045 242 D HN 0.354 nan 8.370 nan 0.000 0.495 243 I N 5.548 126.123 120.570 0.007 0.000 2.307 243 I HA 0.222 4.392 4.170 -0.000 0.000 0.287 243 I C -1.902 174.135 176.117 -0.133 0.000 1.054 243 I CA -2.043 59.235 61.300 -0.037 0.000 1.218 243 I CB 1.279 39.261 38.000 -0.029 0.000 1.398 243 I HN 0.149 nan 8.210 nan 0.000 0.475 244 P HA -0.116 nan 4.420 nan 0.000 0.263 244 P C -0.662 176.405 177.300 -0.389 0.000 1.162 244 P CA 0.501 63.450 63.100 -0.252 0.000 0.758 244 P CB 0.298 31.942 31.700 -0.093 0.000 0.773 245 N N 3.571 121.944 118.700 -0.544 0.000 2.533 245 N HA 0.184 4.924 4.740 -0.000 0.000 0.289 245 N C -2.050 173.382 175.510 -0.130 0.000 1.103 245 N CA -2.171 50.685 53.050 -0.325 0.000 0.877 245 N CB 1.303 39.576 38.487 -0.358 0.000 1.419 245 N HN 0.102 nan 8.380 nan 0.000 0.517 246 P HA 0.027 nan 4.420 nan 0.000 0.226 246 P C 0.355 177.686 177.300 0.050 0.000 1.153 246 P CA 0.399 63.504 63.100 0.007 0.000 0.777 246 P CB 0.408 32.108 31.700 -0.001 0.000 0.794 247 A N 0.000 122.849 122.820 0.049 0.000 2.254 247 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 247 A CA 0.000 52.087 52.037 0.084 0.000 0.836 247 A CB 0.000 19.021 19.000 0.035 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486