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 1ryi_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKRHYEAVVI GGGIIGSAIA YYLAKENKNT ALFESGTMGG RTTSAAAGML DATA SEQUENCE GAHAECEERD AFFDFAMHSQ RLYKGLGEEL YALSGVDIRQ HNGGMFKLAF DATA SEQUENCE SEEDVLQLRQ MDDLDSVSWY SKEEVLEKEP YASGDIFGAS FIQDDVHVEP DATA SEQUENCE YFVCKAYVKA AKMLGAEIFE HTPVLHVERD GEALFIKTPS GDVWANHVVV DATA SEQUENCE ASGVWSGMFF KQLGLNNAFL PVKGECLSVW NDDIPLTKTL YHDHCYIVPR DATA SEQUENCE KSGRLVVGAT MKPGDWSETP DLGGLESVMK KAKTMLPAIQ NMKVDRFWAG DATA SEQUENCE LRPGTKDGKP YIGRHPEDSR ILFAAGHFRN GILLAPATGA LISDLIMNKE DATA SEQUENCE VNQDWLHAFR IDRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.405 176.300 0.175 0.000 1.140 1 M CA 0.000 55.471 55.300 0.286 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 K N 2.239 122.739 120.400 0.166 0.000 2.187 2 K HA 0.249 4.569 4.320 -0.000 0.000 0.247 2 K C 0.715 177.237 176.600 -0.130 0.000 1.019 2 K CA -0.107 56.125 56.287 -0.091 0.000 0.893 2 K CB 0.752 33.049 32.500 -0.339 0.000 1.025 2 K HN 0.640 nan 8.250 nan 0.000 0.500 3 R N -0.040 120.413 120.500 -0.078 0.000 2.112 3 R HA -0.001 4.339 4.340 -0.000 0.000 0.216 3 R C 0.658 177.032 176.300 0.123 0.000 1.080 3 R CA 0.703 56.838 56.100 0.057 0.000 0.996 3 R CB 0.160 30.543 30.300 0.138 0.000 0.902 3 R HN 0.502 nan 8.270 nan 0.000 0.449 4 H N -0.675 118.327 119.070 -0.114 0.000 2.667 4 H HA 0.249 4.805 4.556 -0.000 0.000 0.353 4 H C -1.592 173.566 175.328 -0.283 0.000 1.072 4 H CA -0.671 55.358 56.048 -0.030 0.000 1.214 4 H CB 1.042 30.841 29.762 0.061 0.000 1.600 4 H HN -0.099 nan 8.280 nan 0.000 0.527 5 Y N 2.789 122.935 120.300 -0.257 0.000 2.393 5 Y HA 0.139 4.689 4.550 -0.000 0.000 0.341 5 Y C 1.631 177.387 175.900 -0.241 0.000 0.988 5 Y CA -0.662 57.365 58.100 -0.122 0.000 1.078 5 Y CB 1.880 40.309 38.460 -0.051 0.000 1.203 5 Y HN 0.650 nan 8.280 nan 0.000 0.453 6 E N 2.075 122.370 120.200 0.158 0.000 2.085 6 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 6 E C 0.049 176.704 176.600 0.092 0.000 0.994 6 E CA 1.189 57.672 56.400 0.139 0.000 0.801 6 E CB 0.143 29.940 29.700 0.163 0.000 0.743 6 E HN 0.556 nan 8.360 nan 0.000 0.453 7 A N 0.474 123.358 122.820 0.106 0.000 2.449 7 A HA 0.555 4.875 4.320 -0.000 0.000 0.302 7 A C -1.021 176.570 177.584 0.011 0.000 1.048 7 A CA -0.595 51.490 52.037 0.081 0.000 0.708 7 A CB 2.031 21.084 19.000 0.089 0.000 1.274 7 A HN -0.020 nan 8.150 nan 0.000 0.410 8 V N 1.885 121.794 119.914 -0.008 0.000 2.540 8 V HA 0.529 4.649 4.120 -0.000 0.000 0.302 8 V C -0.576 175.476 176.094 -0.070 0.000 1.035 8 V CA -0.511 61.757 62.300 -0.055 0.000 0.873 8 V CB 1.821 33.667 31.823 0.038 0.000 0.992 8 V HN 0.711 nan 8.190 nan 0.000 0.428 9 V N 6.004 125.857 119.914 -0.103 0.000 2.417 9 V HA 0.510 4.630 4.120 -0.000 0.000 0.291 9 V C -0.196 175.860 176.094 -0.063 0.000 1.024 9 V CA -0.435 61.806 62.300 -0.098 0.000 0.861 9 V CB 1.789 33.550 31.823 -0.104 0.000 0.985 9 V HN 0.686 nan 8.190 nan 0.000 0.436 10 I N 4.665 125.173 120.570 -0.104 0.000 2.347 10 I HA 0.732 4.902 4.170 -0.000 0.000 0.283 10 I C 0.645 176.730 176.117 -0.053 0.000 1.058 10 I CA -0.009 61.229 61.300 -0.104 0.000 1.202 10 I CB 0.993 38.767 38.000 -0.376 0.000 1.386 10 I HN 0.881 nan 8.210 nan 0.000 0.475 11 G N 3.298 112.102 108.800 0.006 0.000 2.653 11 G HA2 0.176 4.136 3.960 -0.000 0.000 0.656 11 G HA3 0.176 4.136 3.960 -0.000 0.000 0.656 11 G C -0.231 174.667 174.900 -0.002 0.000 1.419 11 G CA -0.473 44.645 45.100 0.030 0.000 0.862 11 G HN 0.772 nan 8.290 nan 0.000 0.639 12 G N 0.166 108.963 108.800 -0.005 0.000 4.331 12 G HA2 0.686 4.646 3.960 -0.000 0.000 0.299 12 G HA3 0.686 4.646 3.960 -0.000 0.000 0.299 12 G C 0.804 175.689 174.900 -0.024 0.000 1.158 12 G CA 1.021 46.100 45.100 -0.035 0.000 0.916 12 G HN 1.298 nan 8.290 nan 0.000 0.553 13 G N -0.157 108.646 108.800 0.005 0.000 2.516 13 G HA2 0.308 4.268 3.960 -0.000 0.000 0.276 13 G HA3 0.308 4.268 3.960 -0.000 0.000 0.276 13 G C 1.086 175.975 174.900 -0.017 0.000 1.390 13 G CA -0.567 44.542 45.100 0.014 0.000 1.050 13 G HN 0.179 nan 8.290 nan 0.000 0.519 14 I N -0.576 119.991 120.570 -0.005 0.000 2.361 14 I HA -0.136 4.034 4.170 -0.000 0.000 0.251 14 I C 2.176 178.255 176.117 -0.063 0.000 1.133 14 I CA 0.692 61.991 61.300 -0.002 0.000 1.413 14 I CB 0.020 38.049 38.000 0.049 0.000 1.073 14 I HN 0.228 nan 8.210 nan 0.000 0.424 15 I N 0.919 121.440 120.570 -0.082 0.000 2.133 15 I HA -0.168 4.002 4.170 -0.000 0.000 0.238 15 I C 2.723 178.780 176.117 -0.101 0.000 1.074 15 I CA 1.782 63.011 61.300 -0.118 0.000 1.342 15 I CB -2.241 35.655 38.000 -0.172 0.000 1.053 15 I HN 0.264 nan 8.210 nan 0.000 0.404 16 G N 0.205 108.962 108.800 -0.072 0.000 2.442 16 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 16 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 16 G C 1.807 176.641 174.900 -0.109 0.000 1.141 16 G CA 1.093 46.149 45.100 -0.073 0.000 0.763 16 G HN 0.411 nan 8.290 nan 0.000 0.554 17 S N 1.059 116.684 115.700 -0.126 0.000 2.368 17 S HA 0.026 4.496 4.470 -0.000 0.000 0.224 17 S C 2.799 177.220 174.600 -0.298 0.000 1.029 17 S CA 1.124 59.237 58.200 -0.146 0.000 0.988 17 S CB -0.378 62.772 63.200 -0.083 0.000 0.838 17 S HN 0.590 nan 8.310 nan 0.000 0.462 18 A N 1.610 124.111 122.820 -0.531 0.000 1.877 18 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 18 A C 2.081 179.502 177.584 -0.272 0.000 1.186 18 A CA 1.260 52.720 52.037 -0.963 0.000 0.620 18 A CB -0.778 17.770 19.000 -0.753 0.000 0.822 18 A HN 0.469 nan 8.150 nan 0.000 0.443 19 I N -0.193 120.312 120.570 -0.108 0.000 2.208 19 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 19 I C 2.944 179.056 176.117 -0.009 0.000 1.097 19 I CA 1.146 62.453 61.300 0.012 0.000 1.363 19 I CB -0.294 37.697 38.000 -0.015 0.000 1.051 19 I HN 0.366 nan 8.210 nan 0.000 0.413 20 A N -0.026 122.752 122.820 -0.071 0.000 1.930 20 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 20 A C 2.283 179.830 177.584 -0.062 0.000 1.175 20 A CA 1.474 53.467 52.037 -0.074 0.000 0.627 20 A CB -0.967 17.973 19.000 -0.100 0.000 0.815 20 A HN 0.526 nan 8.150 nan 0.000 0.443 21 Y N -0.582 119.590 120.300 -0.212 0.000 2.114 21 Y HA -0.287 4.263 4.550 -0.000 0.000 0.284 21 Y C 2.152 177.907 175.900 -0.242 0.000 1.143 21 Y CA 1.969 59.921 58.100 -0.247 0.000 1.135 21 Y CB -0.710 37.564 38.460 -0.309 0.000 0.980 21 Y HN 0.391 nan 8.280 nan 0.000 0.499 22 Y N -0.265 119.944 120.300 -0.152 0.000 2.224 22 Y HA -0.230 4.320 4.550 -0.000 0.000 0.289 22 Y C 2.442 178.235 175.900 -0.178 0.000 1.146 22 Y CA 1.440 59.417 58.100 -0.205 0.000 1.182 22 Y CB -0.472 37.957 38.460 -0.051 0.000 0.983 22 Y HN 0.129 nan 8.280 nan 0.000 0.524 23 L N -0.828 120.397 121.223 0.002 0.000 2.056 23 L HA -0.220 4.120 4.340 -0.000 0.000 0.207 23 L C 2.671 179.507 176.870 -0.057 0.000 1.078 23 L CA 1.067 55.900 54.840 -0.012 0.000 0.749 23 L CB -0.706 41.349 42.059 -0.005 0.000 0.901 23 L HN 0.230 nan 8.230 nan 0.000 0.433 24 A N -0.451 122.302 122.820 -0.113 0.000 1.969 24 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 24 A C 2.362 179.858 177.584 -0.147 0.000 1.169 24 A CA 1.499 53.468 52.037 -0.113 0.000 0.635 24 A CB -0.359 18.572 19.000 -0.115 0.000 0.810 24 A HN 0.277 nan 8.150 nan 0.000 0.445 25 K N -0.266 119.979 120.400 -0.257 0.000 2.211 25 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 25 K C 0.897 177.434 176.600 -0.105 0.000 1.050 25 K CA 0.994 57.131 56.287 -0.249 0.000 0.945 25 K CB 0.012 32.255 32.500 -0.429 0.000 0.732 25 K HN 0.410 nan 8.250 nan 0.000 0.451 26 E N 0.828 120.989 120.200 -0.064 0.000 2.445 26 E HA -0.026 4.324 4.350 -0.000 0.000 0.189 26 E C -0.237 176.360 176.600 -0.006 0.000 1.069 26 E CA -0.005 56.385 56.400 -0.016 0.000 0.871 26 E CB 0.061 29.766 29.700 0.008 0.000 0.991 26 E HN 0.277 nan 8.360 nan 0.000 0.481 27 N N 1.540 120.228 118.700 -0.019 0.000 2.714 27 N HA -0.152 4.588 4.740 -0.000 0.000 0.250 27 N C -0.469 175.054 175.510 0.021 0.000 1.117 27 N CA 0.823 53.872 53.050 -0.001 0.000 0.719 27 N CB -0.599 37.890 38.487 0.004 0.000 1.081 27 N HN 0.180 nan 8.380 nan 0.000 0.557 28 K N 1.539 121.954 120.400 0.025 0.000 2.339 28 K HA 0.091 4.411 4.320 -0.000 0.000 0.286 28 K C 0.451 177.087 176.600 0.061 0.000 1.050 28 K CA -0.376 55.944 56.287 0.054 0.000 0.956 28 K CB 0.470 33.007 32.500 0.062 0.000 0.990 28 K HN 0.122 nan 8.250 nan 0.000 0.475 29 N N 2.416 121.175 118.700 0.098 0.000 2.412 29 N HA -0.036 4.704 4.740 -0.000 0.000 0.279 29 N C -1.136 174.483 175.510 0.182 0.000 1.287 29 N CA 0.615 53.753 53.050 0.148 0.000 0.948 29 N CB 0.245 38.838 38.487 0.177 0.000 1.255 29 N HN 0.283 nan 8.380 nan 0.000 0.485 30 T N 1.833 116.443 114.554 0.095 0.000 2.856 30 T HA 0.784 5.134 4.350 -0.000 0.000 0.283 30 T C -0.564 173.994 174.700 -0.237 0.000 1.008 30 T CA -0.667 61.413 62.100 -0.034 0.000 0.997 30 T CB 1.587 70.418 68.868 -0.061 0.000 0.992 30 T HN 0.529 nan 8.240 nan 0.000 0.454 31 A N 2.537 125.065 122.820 -0.488 0.000 2.401 31 A HA 0.899 5.219 4.320 -0.000 0.000 0.310 31 A C -1.303 175.941 177.584 -0.566 0.000 1.075 31 A CA -0.755 50.836 52.037 -0.743 0.000 0.746 31 A CB 1.221 19.353 19.000 -1.448 0.000 1.277 31 A HN 0.840 nan 8.150 nan 0.000 0.425 32 L N 1.261 122.151 121.223 -0.554 0.000 2.386 32 L HA 0.817 5.156 4.340 -0.000 0.000 0.271 32 L C -1.893 174.705 176.870 -0.453 0.000 0.993 32 L CA -0.576 54.020 54.840 -0.407 0.000 0.819 32 L CB 1.481 43.395 42.059 -0.241 0.000 1.294 32 L HN 0.683 nan 8.230 nan 0.000 0.414 33 F N 3.057 122.990 119.950 -0.028 0.000 2.467 33 F HA 0.516 5.043 4.527 -0.000 0.000 0.336 33 F C -0.182 175.598 175.800 -0.034 0.000 1.123 33 F CA -0.569 57.429 58.000 -0.003 0.000 0.964 33 F CB 1.912 40.876 39.000 -0.059 0.000 1.136 33 F HN 0.395 nan 8.300 nan 0.000 0.447 34 E N 1.134 121.417 120.200 0.138 0.000 2.256 34 E HA 0.402 4.752 4.350 -0.000 0.000 0.268 34 E C -0.333 176.268 176.600 0.003 0.000 0.877 34 E CA -0.518 55.901 56.400 0.032 0.000 0.757 34 E CB 1.930 31.606 29.700 -0.040 0.000 1.183 34 E HN 0.395 nan 8.360 nan 0.000 0.418 35 S N 2.128 117.814 115.700 -0.023 0.000 2.382 35 S HA 0.053 4.523 4.470 -0.000 0.000 0.228 35 S C 0.899 175.464 174.600 -0.059 0.000 1.027 35 S CA 1.248 59.424 58.200 -0.040 0.000 0.991 35 S CB -0.058 63.087 63.200 -0.092 0.000 0.823 35 S HN 0.652 nan 8.310 nan 0.000 0.469 36 G N 0.566 109.295 108.800 -0.118 0.000 3.407 36 G HA2 0.476 4.436 3.960 -0.000 0.000 0.187 36 G HA3 0.476 4.436 3.960 -0.000 0.000 0.187 36 G C -0.328 174.376 174.900 -0.326 0.000 1.262 36 G CA 0.124 45.141 45.100 -0.139 0.000 0.808 36 G HN 0.401 nan 8.290 nan 0.000 0.687 37 T N -0.828 113.615 114.554 -0.184 0.000 2.943 37 T HA 0.587 4.937 4.350 -0.000 0.000 0.284 37 T C 0.326 174.978 174.700 -0.081 0.000 1.015 37 T CA -0.711 61.293 62.100 -0.160 0.000 1.042 37 T CB 1.469 70.315 68.868 -0.037 0.000 1.055 37 T HN 0.173 nan 8.240 nan 0.000 0.500 38 M N 1.983 121.538 119.600 -0.074 0.000 2.260 38 M HA 0.249 4.729 4.480 -0.000 0.000 0.348 38 M C 1.676 177.974 176.300 -0.003 0.000 1.342 38 M CA 0.970 56.233 55.300 -0.062 0.000 1.040 38 M CB -0.852 31.687 32.600 -0.102 0.000 1.810 38 M HN 1.326 nan 8.290 nan 0.000 0.453 39 G N 2.755 111.554 108.800 -0.000 0.000 2.168 39 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.263 39 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.263 39 G C 0.841 175.819 174.900 0.130 0.000 0.977 39 G CA 0.505 45.640 45.100 0.058 0.000 0.659 39 G HN 1.072 nan 8.290 nan 0.000 0.533 40 G N -0.965 107.881 108.800 0.077 0.000 2.920 40 G HA2 0.323 4.283 3.960 -0.000 0.000 0.208 40 G HA3 0.323 4.283 3.960 -0.000 0.000 0.208 40 G C 1.437 176.366 174.900 0.047 0.000 1.159 40 G CA 1.141 46.266 45.100 0.042 0.000 0.784 40 G HN 0.476 nan 8.290 nan 0.000 0.535 41 R N -0.435 120.121 120.500 0.093 0.000 1.996 41 R HA 0.275 4.615 4.340 -0.000 0.000 0.120 41 R C 2.250 178.662 176.300 0.186 0.000 1.829 41 R CA 0.355 56.562 56.100 0.178 0.000 1.637 41 R CB -1.281 29.191 30.300 0.287 0.000 1.313 41 R HN 0.012 nan 8.270 nan 0.000 0.487 42 T N 1.856 116.548 114.554 0.230 0.000 2.788 42 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 42 T C 1.774 176.544 174.700 0.116 0.000 1.044 42 T CA 1.999 64.194 62.100 0.158 0.000 1.139 42 T CB -0.359 68.582 68.868 0.120 0.000 0.867 42 T HN 0.383 nan 8.240 nan 0.000 0.454 43 T N 1.905 116.522 114.554 0.105 0.000 2.699 43 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 43 T C 2.260 176.999 174.700 0.064 0.000 1.036 43 T CA 1.499 63.646 62.100 0.078 0.000 1.147 43 T CB -0.417 68.492 68.868 0.067 0.000 0.862 43 T HN 0.319 nan 8.240 nan 0.000 0.446 44 S N 0.467 116.197 115.700 0.050 0.000 2.515 44 S HA 0.178 4.648 4.470 -0.000 0.000 0.231 44 S C 2.193 176.720 174.600 -0.121 0.000 0.987 44 S CA 0.563 58.733 58.200 -0.049 0.000 0.936 44 S CB -0.160 62.969 63.200 -0.117 0.000 0.766 44 S HN 0.564 nan 8.310 nan 0.000 0.528 45 A N 0.880 123.722 122.820 0.037 0.000 2.132 45 A HA 0.609 4.929 4.320 -0.000 0.000 0.213 45 A C 1.098 178.887 177.584 0.341 0.000 1.154 45 A CA 0.326 52.498 52.037 0.223 0.000 0.753 45 A CB -0.249 18.950 19.000 0.332 0.000 0.826 45 A HN 0.446 nan 8.150 nan 0.000 0.469 46 A N -0.676 122.245 122.820 0.169 0.000 2.407 46 A HA 0.569 4.889 4.320 -0.000 0.000 0.248 46 A C 1.481 179.149 177.584 0.139 0.000 1.082 46 A CA 0.265 52.388 52.037 0.145 0.000 0.785 46 A CB 0.241 19.286 19.000 0.075 0.000 1.020 46 A HN 0.999 nan 8.150 nan 0.000 0.489 47 A N 1.218 124.094 122.820 0.094 0.000 1.898 47 A HA 0.380 4.700 4.320 -0.000 0.000 0.216 47 A C 1.811 179.377 177.584 -0.030 0.000 1.181 47 A CA 1.728 53.784 52.037 0.032 0.000 0.620 47 A CB -0.792 18.111 19.000 -0.163 0.000 0.819 47 A HN 2.657 nan 8.150 nan 0.000 0.442 48 G N -2.313 106.460 108.800 -0.045 0.000 2.138 48 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.193 48 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.193 48 G C 0.118 174.989 174.900 -0.048 0.000 0.998 48 G CA 0.084 45.172 45.100 -0.019 0.000 0.668 48 G HN 0.352 nan 8.290 nan 0.000 0.516 49 M N 0.721 120.259 119.600 -0.103 0.000 2.239 49 M HA 0.311 4.791 4.480 -0.000 0.000 0.348 49 M C 0.962 177.186 176.300 -0.126 0.000 1.239 49 M CA 0.484 55.722 55.300 -0.104 0.000 1.114 49 M CB 0.471 32.980 32.600 -0.152 0.000 1.641 49 M HN 0.088 nan 8.290 nan 0.000 0.453 50 L N 3.649 124.775 121.223 -0.162 0.000 2.466 50 L HA 0.280 4.620 4.340 -0.000 0.000 0.248 50 L C 0.950 177.744 176.870 -0.126 0.000 1.240 50 L CA -0.476 54.252 54.840 -0.187 0.000 1.180 50 L CB -0.594 41.286 42.059 -0.298 0.000 1.413 50 L HN 0.888 nan 8.230 nan 0.000 0.406 51 G N 0.567 109.305 108.800 -0.103 0.000 3.458 51 G HA2 0.322 4.282 3.960 -0.000 0.000 0.256 51 G HA3 0.322 4.282 3.960 -0.000 0.000 0.256 51 G C 1.083 175.965 174.900 -0.031 0.000 0.938 51 G CA 0.303 45.341 45.100 -0.103 0.000 1.890 51 G HN 0.655 nan 8.290 nan 0.000 0.639 52 A N 0.510 123.357 122.820 0.045 0.000 1.972 52 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 52 A C 1.819 179.544 177.584 0.236 0.000 1.169 52 A CA 1.058 53.159 52.037 0.107 0.000 0.635 52 A CB -0.359 18.699 19.000 0.097 0.000 0.810 52 A HN 0.690 nan 8.150 nan 0.000 0.446 53 H N -1.481 117.611 119.070 0.038 0.000 2.562 53 H HA 0.246 4.802 4.556 -0.000 0.000 0.267 53 H C 2.407 177.672 175.328 -0.105 0.000 0.959 53 H CA 0.354 56.409 56.048 0.012 0.000 1.204 53 H CB 0.100 29.851 29.762 -0.019 0.000 1.430 53 H HN 0.554 nan 8.280 nan 0.000 0.545 54 A N 1.831 124.618 122.820 -0.055 0.000 1.971 54 A HA -0.226 4.094 4.320 -0.000 0.000 0.222 54 A C 1.155 178.699 177.584 -0.067 0.000 1.182 54 A CA 1.090 53.002 52.037 -0.209 0.000 0.649 54 A CB -0.548 18.320 19.000 -0.220 0.000 0.818 54 A HN 0.445 nan 8.150 nan 0.000 0.458 55 E N -0.229 119.968 120.200 -0.005 0.000 2.406 55 E HA 0.077 4.427 4.350 -0.000 0.000 0.247 55 E C -0.273 176.328 176.600 0.002 0.000 1.160 55 E CA -0.471 55.948 56.400 0.031 0.000 0.950 55 E CB -0.081 29.619 29.700 0.000 0.000 0.993 55 E HN 0.370 nan 8.360 nan 0.000 0.472 56 C N 5.786 125.112 119.300 0.043 0.000 3.305 56 C HA 0.100 4.560 4.460 -0.000 0.000 0.566 56 C C 0.334 175.348 174.990 0.039 0.000 1.178 56 C CA -0.113 58.920 59.018 0.026 0.000 1.317 56 C CB -1.847 25.922 27.740 0.049 0.000 1.634 56 C HN 0.688 nan 8.230 nan 0.000 0.643 57 E N 0.286 120.493 120.200 0.013 0.000 2.646 57 E HA 0.380 4.730 4.350 -0.000 0.000 0.181 57 E C -0.595 175.990 176.600 -0.025 0.000 0.715 57 E CA -0.764 55.654 56.400 0.030 0.000 1.031 57 E CB 0.777 30.533 29.700 0.093 0.000 1.878 57 E HN 0.430 nan 8.360 nan 0.000 0.370 58 E N 0.413 120.614 120.200 0.001 0.000 2.239 58 E HA 0.323 4.673 4.350 -0.000 0.000 0.261 58 E C -0.516 176.053 176.600 -0.050 0.000 1.016 58 E CA -0.539 55.845 56.400 -0.027 0.000 0.882 58 E CB 1.120 30.830 29.700 0.016 0.000 1.190 58 E HN 0.103 nan 8.360 nan 0.000 0.415 59 R N 2.416 122.879 120.500 -0.062 0.000 4.071 59 R HA 0.092 4.432 4.340 -0.000 0.000 0.220 59 R C -0.800 175.592 176.300 0.154 0.000 1.614 59 R CA -0.146 55.942 56.100 -0.020 0.000 1.505 59 R CB -0.643 29.617 30.300 -0.065 0.000 1.384 59 R HN 0.461 nan 8.270 nan 0.000 0.758 60 D N -0.276 120.253 120.400 0.216 0.000 2.624 60 D HA 0.241 4.881 4.640 -0.000 0.000 0.257 60 D C 1.000 177.472 176.300 0.286 0.000 1.167 60 D CA -0.742 53.381 54.000 0.205 0.000 1.086 60 D CB 0.029 40.920 40.800 0.152 0.000 1.210 60 D HN -0.047 nan 8.370 nan 0.000 0.631 61 A N -0.763 122.203 122.820 0.244 0.000 1.978 61 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 61 A C 1.877 179.705 177.584 0.406 0.000 1.170 61 A CA 1.189 53.420 52.037 0.323 0.000 0.636 61 A CB -1.087 18.037 19.000 0.207 0.000 0.810 61 A HN 0.466 nan 8.150 nan 0.000 0.448 62 F N -0.660 119.385 119.950 0.158 0.000 2.186 62 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 62 F C 1.830 177.801 175.800 0.285 0.000 1.090 62 F CA 0.784 58.917 58.000 0.220 0.000 1.307 62 F CB -0.781 38.324 39.000 0.174 0.000 1.019 62 F HN 0.347 nan 8.300 nan 0.000 0.489 63 F N 1.234 121.285 119.950 0.168 0.000 2.146 63 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 63 F C 2.157 178.001 175.800 0.075 0.000 1.096 63 F CA 1.775 59.786 58.000 0.018 0.000 1.275 63 F CB -0.709 38.290 39.000 -0.003 0.000 1.008 63 F HN -0.123 nan 8.300 nan 0.000 0.480 64 D N 0.027 120.471 120.400 0.072 0.000 2.117 64 D HA -0.227 4.413 4.640 -0.000 0.000 0.197 64 D C 2.169 178.506 176.300 0.061 0.000 0.987 64 D CA 1.382 55.430 54.000 0.080 0.000 0.829 64 D CB -0.842 40.219 40.800 0.436 0.000 0.961 64 D HN 0.333 nan 8.370 nan 0.000 0.460 65 F N 1.806 121.633 119.950 -0.206 0.000 2.134 65 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 65 F C 2.261 177.868 175.800 -0.323 0.000 1.097 65 F CA 1.270 58.890 58.000 -0.633 0.000 1.264 65 F CB -0.417 38.327 39.000 -0.427 0.000 1.001 65 F HN -0.069 nan 8.300 nan 0.000 0.479 66 A N 0.099 122.794 122.820 -0.209 0.000 1.902 66 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 66 A C 2.216 179.615 177.584 -0.309 0.000 1.181 66 A CA 1.879 53.745 52.037 -0.286 0.000 0.623 66 A CB -0.634 18.226 19.000 -0.234 0.000 0.818 66 A HN 0.365 nan 8.150 nan 0.000 0.443 67 M N -1.275 118.096 119.600 -0.382 0.000 2.175 67 M HA -0.090 4.390 4.480 -0.000 0.000 0.264 67 M C 2.048 178.256 176.300 -0.153 0.000 1.063 67 M CA 1.925 57.040 55.300 -0.309 0.000 1.119 67 M CB -1.536 30.782 32.600 -0.470 0.000 1.377 67 M HN 0.749 nan 8.290 nan 0.000 0.415 68 H N -0.018 118.909 119.070 -0.239 0.000 2.319 68 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 68 H C 2.287 177.473 175.328 -0.238 0.000 1.092 68 H CA 2.386 58.326 56.048 -0.181 0.000 1.302 68 H CB -0.151 29.496 29.762 -0.192 0.000 1.373 68 H HN 0.238 nan 8.280 nan 0.000 0.497 69 S N -0.726 114.651 115.700 -0.538 0.000 2.368 69 S HA -0.226 4.244 4.470 -0.000 0.000 0.225 69 S C 2.176 176.673 174.600 -0.172 0.000 1.030 69 S CA 1.536 59.450 58.200 -0.477 0.000 0.999 69 S CB -0.338 62.585 63.200 -0.461 0.000 0.844 69 S HN 0.687 nan 8.310 nan 0.000 0.459 70 Q N 0.269 120.003 119.800 -0.109 0.000 2.096 70 Q HA -0.115 4.225 4.340 -0.000 0.000 0.204 70 Q C 2.302 178.315 176.000 0.021 0.000 0.982 70 Q CA 1.341 57.146 55.803 0.004 0.000 0.850 70 Q CB -0.084 28.625 28.738 -0.049 0.000 0.901 70 Q HN 0.460 nan 8.270 nan 0.000 0.422 71 R N -0.153 120.319 120.500 -0.046 0.000 2.120 71 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 71 R C 2.297 178.572 176.300 -0.042 0.000 1.123 71 R CA 1.072 57.156 56.100 -0.026 0.000 0.975 71 R CB -0.193 30.103 30.300 -0.007 0.000 0.866 71 R HN 0.337 nan 8.270 nan 0.000 0.446 72 L N -0.759 120.383 121.223 -0.136 0.000 2.275 72 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 72 L C 1.657 178.460 176.870 -0.111 0.000 1.119 72 L CA 0.966 55.715 54.840 -0.152 0.000 0.790 72 L CB -0.306 41.581 42.059 -0.288 0.000 0.919 72 L HN 0.196 nan 8.230 nan 0.000 0.443 73 Y N 0.234 120.487 120.300 -0.078 0.000 2.421 73 Y HA -0.239 4.311 4.550 -0.000 0.000 0.292 73 Y C 2.585 178.452 175.900 -0.055 0.000 1.136 73 Y CA 1.132 59.195 58.100 -0.061 0.000 1.255 73 Y CB -0.074 38.344 38.460 -0.069 0.000 0.991 73 Y HN 0.100 nan 8.280 nan 0.000 0.552 74 K N -0.126 120.322 120.400 0.081 0.000 2.034 74 K HA -0.184 4.136 4.320 -0.000 0.000 0.214 74 K C 1.997 178.611 176.600 0.023 0.000 1.051 74 K CA 1.757 58.070 56.287 0.042 0.000 0.931 74 K CB -0.573 31.941 32.500 0.024 0.000 0.715 74 K HN 0.340 nan 8.250 nan 0.000 0.446 75 G N 0.319 109.127 108.800 0.012 0.000 3.126 75 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.224 75 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.224 75 G C 1.099 175.990 174.900 -0.015 0.000 1.142 75 G CA -0.368 44.734 45.100 0.004 0.000 0.759 75 G HN 0.189 nan 8.290 nan 0.000 0.550 76 L N 1.210 122.411 121.223 -0.036 0.000 2.056 76 L HA 0.045 4.385 4.340 -0.000 0.000 0.207 76 L C 2.592 179.387 176.870 -0.126 0.000 1.078 76 L CA 2.053 56.824 54.840 -0.114 0.000 0.749 76 L CB -1.053 40.874 42.059 -0.219 0.000 0.901 76 L HN 0.272 nan 8.230 nan 0.000 0.433 77 G N -0.362 108.401 108.800 -0.061 0.000 2.491 77 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 77 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 77 G C 1.401 176.281 174.900 -0.032 0.000 1.180 77 G CA 0.517 45.584 45.100 -0.055 0.000 0.774 77 G HN 0.408 nan 8.290 nan 0.000 0.562 78 E N 0.193 120.381 120.200 -0.020 0.000 2.107 78 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 78 E C 2.285 178.902 176.600 0.029 0.000 0.982 78 E CA 0.826 57.237 56.400 0.019 0.000 0.809 78 E CB -0.180 29.523 29.700 0.005 0.000 0.756 78 E HN 0.704 nan 8.360 nan 0.000 0.459 79 E N 0.954 121.145 120.200 -0.014 0.000 2.051 79 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 79 E C 2.261 178.819 176.600 -0.069 0.000 0.991 79 E CA 0.791 57.180 56.400 -0.018 0.000 0.799 79 E CB 0.009 29.702 29.700 -0.012 0.000 0.748 79 E HN 0.167 nan 8.360 nan 0.000 0.449 80 L N -0.155 120.967 121.223 -0.168 0.000 2.109 80 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 80 L C 2.548 179.341 176.870 -0.127 0.000 1.086 80 L CA 0.951 55.638 54.840 -0.255 0.000 0.760 80 L CB -0.526 41.275 42.059 -0.430 0.000 0.910 80 L HN 0.275 nan 8.230 nan 0.000 0.437 81 Y N 1.071 121.284 120.300 -0.145 0.000 2.224 81 Y HA -0.237 4.313 4.550 -0.000 0.000 0.289 81 Y C 2.479 178.334 175.900 -0.075 0.000 1.146 81 Y CA 1.170 59.208 58.100 -0.103 0.000 1.182 81 Y CB -0.132 38.275 38.460 -0.089 0.000 0.983 81 Y HN 0.103 nan 8.280 nan 0.000 0.524 82 A N -0.389 122.397 122.820 -0.057 0.000 2.015 82 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 82 A C 2.104 179.601 177.584 -0.145 0.000 1.163 82 A CA 1.618 53.601 52.037 -0.089 0.000 0.646 82 A CB -0.785 18.216 19.000 0.002 0.000 0.806 82 A HN 0.545 nan 8.150 nan 0.000 0.448 83 L N -0.664 120.480 121.223 -0.132 0.000 2.416 83 L HA 0.009 4.349 4.340 -0.000 0.000 0.216 83 L C 2.488 179.265 176.870 -0.154 0.000 1.098 83 L CA 1.147 55.922 54.840 -0.107 0.000 0.840 83 L CB 0.162 42.202 42.059 -0.032 0.000 0.981 83 L HN 0.554 nan 8.230 nan 0.000 0.462 84 S N -2.026 113.538 115.700 -0.227 0.000 2.575 84 S HA 0.202 4.672 4.470 -0.000 0.000 0.230 84 S C 1.558 176.001 174.600 -0.262 0.000 1.062 84 S CA 0.488 58.566 58.200 -0.203 0.000 0.913 84 S CB 0.870 63.970 63.200 -0.166 0.000 0.837 84 S HN 0.334 nan 8.310 nan 0.000 0.487 85 G N 1.008 109.499 108.800 -0.515 0.000 2.155 85 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.257 85 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.257 85 G C -0.015 174.785 174.900 -0.167 0.000 0.983 85 G CA 0.331 45.066 45.100 -0.609 0.000 0.676 85 G HN 0.914 nan 8.290 nan 0.000 0.528 86 V N 0.854 120.740 119.914 -0.048 0.000 2.370 86 V HA 0.485 4.605 4.120 -0.000 0.000 0.283 86 V C 0.044 176.263 176.094 0.208 0.000 1.023 86 V CA -0.741 61.617 62.300 0.097 0.000 0.857 86 V CB 1.785 33.634 31.823 0.043 0.000 0.985 86 V HN 0.342 nan 8.190 nan 0.000 0.443 87 D N 3.820 124.293 120.400 0.123 0.000 2.317 87 D HA 0.200 4.840 4.640 -0.000 0.000 0.252 87 D C 1.119 177.391 176.300 -0.048 0.000 1.174 87 D CA -0.354 53.636 54.000 -0.017 0.000 0.866 87 D CB 1.194 41.906 40.800 -0.148 0.000 1.127 87 D HN 0.575 nan 8.370 nan 0.000 0.467 88 I N 0.422 120.983 120.570 -0.016 0.000 3.291 88 I HA 0.132 4.302 4.170 -0.000 0.000 0.279 88 I C 0.325 176.461 176.117 0.031 0.000 1.294 88 I CA -0.209 61.112 61.300 0.035 0.000 1.428 88 I CB -0.208 37.802 38.000 0.017 0.000 1.070 88 I HN 0.326 nan 8.210 nan 0.000 0.478 89 R N 1.879 122.356 120.500 -0.038 0.000 3.144 89 R HA -0.182 4.158 4.340 -0.000 0.000 0.255 89 R C -0.112 176.180 176.300 -0.013 0.000 0.949 89 R CA 0.503 56.582 56.100 -0.036 0.000 0.649 89 R CB -1.900 28.392 30.300 -0.014 0.000 1.229 89 R HN 0.709 nan 8.270 nan 0.000 0.440 90 Q N 1.189 120.956 119.800 -0.054 0.000 2.288 90 Q HA 0.195 4.535 4.340 -0.000 0.000 0.254 90 Q C -0.664 175.266 176.000 -0.116 0.000 0.932 90 Q CA -0.361 55.391 55.803 -0.086 0.000 0.902 90 Q CB 0.812 29.503 28.738 -0.079 0.000 1.203 90 Q HN 0.455 nan 8.270 nan 0.000 0.415 91 H N 4.157 123.014 119.070 -0.356 0.000 2.708 91 H HA 0.308 4.864 4.556 -0.000 0.000 0.320 91 H C -0.573 174.530 175.328 -0.376 0.000 0.991 91 H CA -0.794 55.011 56.048 -0.405 0.000 1.243 91 H CB 0.764 30.133 29.762 -0.654 0.000 1.446 91 H HN 0.678 nan 8.280 nan 0.000 0.502 92 N N 3.449 122.137 118.700 -0.021 0.000 2.346 92 N HA 0.016 4.756 4.740 -0.000 0.000 0.225 92 N C 1.587 177.135 175.510 0.064 0.000 1.144 92 N CA 0.418 53.459 53.050 -0.015 0.000 0.837 92 N CB 0.873 39.325 38.487 -0.057 0.000 1.069 92 N HN 0.887 nan 8.380 nan 0.000 0.487 93 G N 0.192 109.139 108.800 0.245 0.000 2.422 93 G HA2 0.120 4.080 3.960 -0.000 0.000 0.218 93 G HA3 0.120 4.080 3.960 -0.000 0.000 0.218 93 G C 0.886 175.835 174.900 0.082 0.000 1.140 93 G CA 0.633 45.835 45.100 0.170 0.000 0.775 93 G HN 0.561 nan 8.290 nan 0.000 0.545 94 G N -1.030 107.771 108.800 0.002 0.000 2.725 94 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.220 94 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.220 94 G C -0.377 174.484 174.900 -0.066 0.000 1.357 94 G CA 0.017 45.074 45.100 -0.071 0.000 0.866 94 G HN 0.797 nan 8.290 nan 0.000 0.548 95 M N -0.347 119.176 119.600 -0.128 0.000 2.393 95 M HA 0.728 5.208 4.480 -0.000 0.000 0.299 95 M C -1.327 174.981 176.300 0.013 0.000 1.103 95 M CA -0.803 54.455 55.300 -0.070 0.000 0.910 95 M CB 1.517 34.056 32.600 -0.103 0.000 1.659 95 M HN 0.482 nan 8.290 nan 0.000 0.445 96 F N 4.245 124.243 119.950 0.079 0.000 2.334 96 F HA 0.383 4.910 4.527 -0.000 0.000 0.367 96 F C 0.275 176.119 175.800 0.075 0.000 1.115 96 F CA -0.897 57.122 58.000 0.032 0.000 1.116 96 F CB 1.065 40.045 39.000 -0.033 0.000 1.230 96 F HN 0.387 nan 8.300 nan 0.000 0.484 97 K N 6.181 126.740 120.400 0.264 0.000 2.292 97 K HA 0.301 4.621 4.320 -0.000 0.000 0.290 97 K C -0.320 176.420 176.600 0.233 0.000 1.083 97 K CA -0.248 56.190 56.287 0.252 0.000 0.918 97 K CB 0.800 33.398 32.500 0.162 0.000 1.089 97 K HN 0.574 nan 8.250 nan 0.000 0.473 98 L N 2.138 123.520 121.223 0.266 0.000 2.436 98 L HA 0.277 4.617 4.340 -0.000 0.000 0.265 98 L C 0.432 177.455 176.870 0.255 0.000 1.168 98 L CA -0.419 54.502 54.840 0.136 0.000 0.815 98 L CB 0.933 43.032 42.059 0.067 0.000 1.109 98 L HN 0.576 nan 8.230 nan 0.000 0.462 99 A N 1.836 124.715 122.820 0.098 0.000 2.330 99 A HA 0.651 4.971 4.320 -0.000 0.000 0.327 99 A C -0.443 177.093 177.584 -0.081 0.000 1.155 99 A CA -0.349 51.796 52.037 0.180 0.000 0.803 99 A CB 0.514 19.703 19.000 0.314 0.000 1.208 99 A HN 0.690 nan 8.150 nan 0.000 0.477 100 F N 1.310 121.302 119.950 0.070 0.000 2.688 100 F HA 0.249 4.776 4.527 -0.000 0.000 0.310 100 F C 1.076 176.687 175.800 -0.315 0.000 1.098 100 F CA 0.803 58.793 58.000 -0.016 0.000 1.228 100 F CB 0.823 39.745 39.000 -0.130 0.000 1.042 100 F HN 0.651 nan 8.300 nan 0.000 0.557 101 S N -2.082 113.310 115.700 -0.513 0.000 2.615 101 S HA 0.327 4.797 4.470 -0.000 0.000 0.269 101 S C 0.284 174.403 174.600 -0.802 0.000 1.161 101 S CA -0.676 57.040 58.200 -0.806 0.000 0.817 101 S CB 1.739 64.794 63.200 -0.241 0.000 1.131 101 S HN -0.073 nan 8.310 nan 0.000 0.467 102 E N 0.818 120.675 120.200 -0.571 0.000 2.106 102 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 102 E C 1.699 178.217 176.600 -0.136 0.000 0.984 102 E CA 1.677 57.943 56.400 -0.224 0.000 0.806 102 E CB -0.139 29.532 29.700 -0.048 0.000 0.750 102 E HN 0.721 nan 8.360 nan 0.000 0.458 103 E N 0.083 120.214 120.200 -0.116 0.000 2.085 103 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 103 E C 1.257 177.828 176.600 -0.048 0.000 0.994 103 E CA 1.497 57.859 56.400 -0.063 0.000 0.801 103 E CB -0.013 29.664 29.700 -0.038 0.000 0.743 103 E HN 0.276 nan 8.360 nan 0.000 0.453 104 D N -0.159 120.216 120.400 -0.042 0.000 2.097 104 D HA -0.143 4.497 4.640 -0.000 0.000 0.195 104 D C 2.052 178.365 176.300 0.021 0.000 0.989 104 D CA 0.859 54.878 54.000 0.032 0.000 0.827 104 D CB -0.289 40.583 40.800 0.120 0.000 0.966 104 D HN 0.080 nan 8.370 nan 0.000 0.456 105 V N 0.983 120.878 119.914 -0.031 0.000 2.332 105 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 105 V C 2.651 178.603 176.094 -0.237 0.000 1.055 105 V CA 1.185 63.400 62.300 -0.141 0.000 1.038 105 V CB -0.477 31.268 31.823 -0.129 0.000 0.651 105 V HN 0.193 nan 8.190 nan 0.000 0.450 106 L N -0.682 120.453 121.223 -0.147 0.000 2.012 106 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 106 L C 2.719 179.529 176.870 -0.100 0.000 1.073 106 L CA 1.850 56.613 54.840 -0.129 0.000 0.748 106 L CB -0.632 41.378 42.059 -0.082 0.000 0.891 106 L HN 0.366 nan 8.230 nan 0.000 0.431 107 Q N -0.244 119.522 119.800 -0.057 0.000 2.030 107 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 107 Q C 2.340 178.331 176.000 -0.016 0.000 0.986 107 Q CA 1.557 57.344 55.803 -0.026 0.000 0.843 107 Q CB -0.257 28.481 28.738 0.000 0.000 0.904 107 Q HN 0.492 nan 8.270 nan 0.000 0.420 108 L N 0.007 121.236 121.223 0.010 0.000 2.141 108 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 108 L C 2.302 179.203 176.870 0.052 0.000 1.094 108 L CA 0.909 55.803 54.840 0.089 0.000 0.763 108 L CB -0.224 41.996 42.059 0.269 0.000 0.908 108 L HN 0.115 nan 8.230 nan 0.000 0.437 109 R N -0.173 120.262 120.500 -0.108 0.000 2.276 109 R HA -0.076 4.264 4.340 -0.000 0.000 0.203 109 R C 1.978 178.238 176.300 -0.066 0.000 1.017 109 R CA 0.414 56.424 56.100 -0.150 0.000 1.010 109 R CB -0.106 29.960 30.300 -0.390 0.000 0.900 109 R HN 0.532 nan 8.270 nan 0.000 0.469 110 Q N 0.009 119.777 119.800 -0.053 0.000 2.364 110 Q HA -0.075 4.265 4.340 -0.000 0.000 0.209 110 Q C 1.575 177.562 176.000 -0.021 0.000 0.977 110 Q CA 1.027 56.806 55.803 -0.039 0.000 0.885 110 Q CB 0.044 28.755 28.738 -0.045 0.000 0.941 110 Q HN 0.387 nan 8.270 nan 0.000 0.464 111 M N -0.037 119.569 119.600 0.011 0.000 2.495 111 M HA -0.023 4.457 4.480 -0.000 0.000 0.237 111 M C 0.496 176.846 176.300 0.084 0.000 1.131 111 M CA 0.226 55.547 55.300 0.036 0.000 1.032 111 M CB 0.291 32.937 32.600 0.077 0.000 1.513 111 M HN 0.008 nan 8.290 nan 0.000 0.488 112 D N 1.777 122.229 120.400 0.087 0.000 2.158 112 D HA -0.196 4.444 4.640 -0.000 0.000 0.197 112 D C 1.500 177.861 176.300 0.102 0.000 0.995 112 D CA 1.511 55.584 54.000 0.121 0.000 0.846 112 D CB -0.301 40.560 40.800 0.101 0.000 0.941 112 D HN 0.529 nan 8.370 nan 0.000 0.456 113 D N 0.274 120.715 120.400 0.069 0.000 2.312 113 D HA -0.117 4.523 4.640 -0.000 0.000 0.211 113 D C 0.956 177.302 176.300 0.077 0.000 0.964 113 D CA 0.044 54.081 54.000 0.063 0.000 0.877 113 D CB -0.255 40.569 40.800 0.041 0.000 0.924 113 D HN 0.226 nan 8.370 nan 0.000 0.515 114 L N 1.485 122.761 121.223 0.089 0.000 2.456 114 L HA 0.009 4.349 4.340 -0.000 0.000 0.272 114 L C 1.114 178.062 176.870 0.130 0.000 1.189 114 L CA -0.315 54.598 54.840 0.120 0.000 0.846 114 L CB 0.506 42.656 42.059 0.152 0.000 1.111 114 L HN -0.277 nan 8.230 nan 0.000 0.475 115 D N -0.179 120.294 120.400 0.122 0.000 2.312 115 D HA -0.092 4.548 4.640 -0.000 0.000 0.211 115 D C 1.922 178.282 176.300 0.099 0.000 0.964 115 D CA 0.902 54.963 54.000 0.102 0.000 0.877 115 D CB 0.209 41.060 40.800 0.085 0.000 0.924 115 D HN 0.588 nan 8.370 nan 0.000 0.515 116 S N -0.771 115.013 115.700 0.141 0.000 2.453 116 S HA 0.030 4.500 4.470 -0.000 0.000 0.231 116 S C 0.985 175.583 174.600 -0.003 0.000 1.005 116 S CA 0.046 58.309 58.200 0.105 0.000 0.949 116 S CB 0.369 63.752 63.200 0.305 0.000 0.774 116 S HN -0.037 nan 8.310 nan 0.000 0.510 117 V N 1.406 121.368 119.914 0.080 0.000 2.914 117 V HA 0.831 4.951 4.120 -0.000 0.000 0.314 117 V C -0.407 175.782 176.094 0.159 0.000 1.084 117 V CA -0.604 61.739 62.300 0.072 0.000 0.963 117 V CB 1.977 33.889 31.823 0.150 0.000 1.025 117 V HN 0.415 nan 8.190 nan 0.000 0.432 118 S N 1.858 117.702 115.700 0.241 0.000 2.535 118 S HA 0.440 4.910 4.470 -0.000 0.000 0.272 118 S C -1.415 173.476 174.600 0.485 0.000 1.149 118 S CA -0.728 57.682 58.200 0.349 0.000 0.888 118 S CB 1.673 65.087 63.200 0.356 0.000 1.110 118 S HN 0.965 nan 8.310 nan 0.000 0.463 119 W N 4.214 125.672 121.300 0.264 0.000 2.238 119 W HA 0.479 5.139 4.660 -0.000 0.000 0.321 119 W C -1.967 174.759 176.519 0.344 0.000 1.293 119 W CA -0.216 57.287 57.345 0.263 0.000 1.204 119 W CB 0.705 30.253 29.460 0.147 0.000 1.167 119 W HN 0.739 nan 8.180 nan 0.000 0.553 120 Y N 3.418 123.202 120.300 -0.859 0.000 2.364 120 Y HA 0.131 4.681 4.550 -0.000 0.000 0.340 120 Y C 0.929 176.247 175.900 -0.971 0.000 0.975 120 Y CA -0.916 56.788 58.100 -0.661 0.000 1.089 120 Y CB 1.715 39.896 38.460 -0.464 0.000 1.192 120 Y HN 0.348 nan 8.280 nan 0.000 0.454 121 S N 2.319 117.817 115.700 -0.337 0.000 2.596 121 S HA 0.104 4.574 4.470 -0.000 0.000 0.260 121 S C 1.489 175.970 174.600 -0.198 0.000 1.336 121 S CA -0.391 57.722 58.200 -0.145 0.000 0.993 121 S CB 0.906 64.093 63.200 -0.022 0.000 0.923 121 S HN 0.850 nan 8.310 nan 0.000 0.567 122 K N 0.983 121.309 120.400 -0.124 0.000 2.059 122 K HA -0.210 4.110 4.320 -0.000 0.000 0.212 122 K C 1.951 178.457 176.600 -0.156 0.000 1.050 122 K CA 2.044 58.236 56.287 -0.159 0.000 0.927 122 K CB -0.348 32.070 32.500 -0.137 0.000 0.714 122 K HN 0.800 nan 8.250 nan 0.000 0.447 123 E N 0.626 120.756 120.200 -0.117 0.000 2.150 123 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 123 E C 1.772 178.314 176.600 -0.097 0.000 0.985 123 E CA 1.268 57.608 56.400 -0.100 0.000 0.814 123 E CB -0.281 29.372 29.700 -0.078 0.000 0.752 123 E HN 0.542 nan 8.360 nan 0.000 0.466 124 E N 0.957 121.091 120.200 -0.111 0.000 2.106 124 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 124 E C 2.282 178.894 176.600 0.020 0.000 0.984 124 E CA 0.970 57.317 56.400 -0.088 0.000 0.806 124 E CB 0.035 29.598 29.700 -0.230 0.000 0.750 124 E HN 0.027 nan 8.360 nan 0.000 0.458 125 V N 1.465 121.304 119.914 -0.124 0.000 2.295 125 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 125 V C 2.238 178.232 176.094 -0.167 0.000 1.049 125 V CA 1.530 63.612 62.300 -0.363 0.000 1.024 125 V CB -0.388 31.040 31.823 -0.659 0.000 0.648 125 V HN 0.274 nan 8.190 nan 0.000 0.447 126 L N -0.201 120.940 121.223 -0.135 0.000 2.217 126 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 126 L C 2.510 179.354 176.870 -0.044 0.000 1.107 126 L CA 1.382 56.169 54.840 -0.088 0.000 0.783 126 L CB -0.558 41.436 42.059 -0.107 0.000 0.919 126 L HN 0.436 nan 8.230 nan 0.000 0.442 127 E N 0.506 120.689 120.200 -0.029 0.000 2.153 127 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 127 E C 1.899 178.520 176.600 0.034 0.000 0.988 127 E CA 1.007 57.404 56.400 -0.005 0.000 0.811 127 E CB 0.315 30.009 29.700 -0.010 0.000 0.746 127 E HN 0.315 nan 8.360 nan 0.000 0.466 128 K N -0.069 120.379 120.400 0.081 0.000 2.202 128 K HA 0.068 4.388 4.320 -0.000 0.000 0.201 128 K C 0.242 176.921 176.600 0.131 0.000 1.051 128 K CA 0.553 56.910 56.287 0.117 0.000 0.977 128 K CB 0.570 33.190 32.500 0.199 0.000 0.792 128 K HN 0.013 nan 8.250 nan 0.000 0.469 129 E N 0.879 121.169 120.200 0.150 0.000 2.873 129 E HA 0.182 4.532 4.350 -0.000 0.000 0.232 129 E C -2.287 174.367 176.600 0.089 0.000 1.123 129 E CA -1.790 54.706 56.400 0.160 0.000 0.809 129 E CB 1.497 31.338 29.700 0.234 0.000 1.366 129 E HN -0.082 nan 8.360 nan 0.000 0.400 130 P HA -0.103 nan 4.420 nan 0.000 0.225 130 P C 0.603 177.756 177.300 -0.244 0.000 1.148 130 P CA 1.042 64.069 63.100 -0.122 0.000 0.779 130 P CB 0.044 31.622 31.700 -0.203 0.000 0.780 131 Y N -0.978 119.338 120.300 0.027 0.000 2.457 131 Y HA 0.377 4.927 4.550 -0.000 0.000 0.263 131 Y C 1.480 177.400 175.900 0.033 0.000 1.164 131 Y CA -0.496 57.621 58.100 0.030 0.000 1.274 131 Y CB -0.494 37.989 38.460 0.038 0.000 1.097 131 Y HN -0.155 nan 8.280 nan 0.000 0.523 132 A N 0.340 123.234 122.820 0.124 0.000 2.483 132 A HA 0.202 4.522 4.320 -0.000 0.000 0.238 132 A C 0.740 178.348 177.584 0.040 0.000 1.070 132 A CA -0.083 52.002 52.037 0.080 0.000 0.770 132 A CB 0.022 19.036 19.000 0.024 0.000 1.008 132 A HN 0.213 nan 8.150 nan 0.000 0.497 133 S N 1.063 116.807 115.700 0.073 0.000 2.563 133 S HA 0.203 4.673 4.470 -0.000 0.000 0.294 133 S C 1.494 176.104 174.600 0.017 0.000 1.279 133 S CA 0.187 58.442 58.200 0.092 0.000 1.069 133 S CB 0.211 63.558 63.200 0.245 0.000 0.828 133 S HN 1.299 nan 8.310 nan 0.000 0.497 134 G N 3.153 111.961 108.800 0.013 0.000 2.708 134 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.210 134 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.210 134 G C 0.695 175.588 174.900 -0.011 0.000 1.141 134 G CA 0.174 45.259 45.100 -0.025 0.000 0.788 134 G HN 0.788 nan 8.290 nan 0.000 0.531 135 D N 0.440 120.883 120.400 0.072 0.000 2.340 135 D HA 0.061 4.701 4.640 -0.000 0.000 0.220 135 D C 1.579 177.938 176.300 0.099 0.000 1.039 135 D CA -0.188 53.903 54.000 0.153 0.000 0.866 135 D CB 0.261 41.256 40.800 0.325 0.000 0.913 135 D HN 0.569 nan 8.370 nan 0.000 0.523 136 I N -3.024 117.449 120.570 -0.162 0.000 2.945 136 I HA 0.156 4.326 4.170 -0.000 0.000 0.292 136 I C 0.386 176.496 176.117 -0.012 0.000 1.093 136 I CA -0.375 60.725 61.300 -0.332 0.000 1.336 136 I CB 0.510 38.219 38.000 -0.484 0.000 1.435 136 I HN -0.350 nan 8.210 nan 0.000 0.593 137 F N 2.056 121.902 119.950 -0.173 0.000 2.678 137 F HA 0.513 5.040 4.527 -0.000 0.000 0.305 137 F C 1.159 176.984 175.800 0.041 0.000 1.090 137 F CA 0.316 58.314 58.000 -0.004 0.000 1.272 137 F CB 0.280 39.337 39.000 0.095 0.000 1.060 137 F HN 0.966 nan 8.300 nan 0.000 0.576 138 G N -0.036 108.772 108.800 0.014 0.000 2.293 138 G HA2 0.487 4.447 3.960 -0.000 0.000 0.282 138 G HA3 0.487 4.447 3.960 -0.000 0.000 0.282 138 G C -1.714 172.887 174.900 -0.497 0.000 1.299 138 G CA -0.282 44.641 45.100 -0.294 0.000 1.018 138 G HN 0.641 nan 8.290 nan 0.000 0.478 139 A N -1.427 120.764 122.820 -1.049 0.000 2.590 139 A HA 0.829 5.149 4.320 -0.000 0.000 0.294 139 A C -0.280 176.960 177.584 -0.574 0.000 1.046 139 A CA 0.557 52.227 52.037 -0.610 0.000 0.684 139 A CB 0.726 19.452 19.000 -0.456 0.000 1.279 139 A HN 2.127 nan 8.150 nan 0.000 0.415 140 S N 0.843 116.572 115.700 0.048 0.000 2.523 140 S HA 0.540 5.010 4.470 -0.000 0.000 0.275 140 S C -0.542 174.206 174.600 0.247 0.000 1.281 140 S CA -0.194 58.152 58.200 0.243 0.000 1.050 140 S CB 0.455 63.844 63.200 0.315 0.000 0.937 140 S HN 0.949 nan 8.310 nan 0.000 0.492 141 F N 3.756 123.736 119.950 0.049 0.000 2.404 141 F HA 0.533 5.060 4.527 -0.000 0.000 0.358 141 F C -0.842 174.906 175.800 -0.086 0.000 1.120 141 F CA -1.751 56.196 58.000 -0.089 0.000 1.144 141 F CB -0.007 38.784 39.000 -0.349 0.000 1.133 141 F HN 0.402 nan 8.300 nan 0.000 0.495 142 I N 6.733 126.972 120.570 -0.551 0.000 2.337 142 I HA 0.166 4.336 4.170 -0.000 0.000 0.285 142 I C 1.011 176.583 176.117 -0.907 0.000 1.041 142 I CA -0.138 60.760 61.300 -0.670 0.000 1.199 142 I CB 1.513 39.196 38.000 -0.529 0.000 1.370 142 I HN 0.664 nan 8.210 nan 0.000 0.470 143 Q N 2.965 122.152 119.800 -1.022 0.000 2.124 143 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 143 Q C 0.922 176.674 176.000 -0.413 0.000 0.977 143 Q CA 1.920 57.230 55.803 -0.821 0.000 0.850 143 Q CB 0.244 28.686 28.738 -0.494 0.000 0.901 143 Q HN 0.597 nan 8.270 nan 0.000 0.429 144 D N -0.249 119.941 120.400 -0.350 0.000 2.360 144 D HA 0.009 4.649 4.640 -0.000 0.000 0.210 144 D C -0.439 175.733 176.300 -0.215 0.000 1.047 144 D CA 0.233 54.103 54.000 -0.218 0.000 0.854 144 D CB 0.134 40.853 40.800 -0.134 0.000 0.936 144 D HN 0.207 nan 8.370 nan 0.000 0.514 145 D N 1.275 121.506 120.400 -0.282 0.000 2.671 145 D HA 0.019 4.659 4.640 -0.000 0.000 0.228 145 D C 0.872 177.066 176.300 -0.176 0.000 1.102 145 D CA -0.041 53.826 54.000 -0.222 0.000 1.044 145 D CB 0.138 40.783 40.800 -0.257 0.000 1.113 145 D HN 0.022 nan 8.370 nan 0.000 0.480 146 V N -0.355 119.459 119.914 -0.167 0.000 3.665 146 V HA 0.654 4.774 4.120 -0.000 0.000 0.279 146 V C 0.079 176.109 176.094 -0.107 0.000 1.000 146 V CA -0.405 61.803 62.300 -0.152 0.000 0.935 146 V CB 1.095 32.815 31.823 -0.173 0.000 1.240 146 V HN 0.500 nan 8.190 nan 0.000 0.418 147 H N -1.289 117.695 119.070 -0.143 0.000 2.985 147 H HA 0.881 5.437 4.556 -0.000 0.000 0.360 147 H C -0.854 174.412 175.328 -0.104 0.000 1.221 147 H CA -0.444 55.516 56.048 -0.147 0.000 1.121 147 H CB 1.534 31.217 29.762 -0.131 0.000 1.854 147 H HN 0.902 nan 8.280 nan 0.000 0.551 148 V N -1.630 118.315 119.914 0.053 0.000 3.160 148 V HA 0.540 4.660 4.120 -0.000 0.000 0.310 148 V C -0.481 175.693 176.094 0.134 0.000 1.181 148 V CA -1.188 61.141 62.300 0.047 0.000 1.047 148 V CB 2.102 33.910 31.823 -0.026 0.000 1.068 148 V HN 0.932 nan 8.190 nan 0.000 0.441 149 E N 2.411 122.708 120.200 0.161 0.000 2.046 149 E HA 0.327 4.677 4.350 -0.000 0.000 0.279 149 E C -1.998 174.713 176.600 0.185 0.000 0.989 149 E CA -1.718 54.806 56.400 0.207 0.000 0.798 149 E CB 1.851 31.749 29.700 0.330 0.000 1.086 149 E HN 0.580 nan 8.360 nan 0.000 0.399 150 P HA -0.217 nan 4.420 nan 0.000 0.216 150 P C 1.073 178.393 177.300 0.034 0.000 1.150 150 P CA 1.001 64.149 63.100 0.080 0.000 0.837 150 P CB 0.034 31.772 31.700 0.064 0.000 0.786 151 Y N -0.211 119.991 120.300 -0.163 0.000 2.165 151 Y HA -0.212 4.338 4.550 -0.000 0.000 0.286 151 Y C 1.986 177.653 175.900 -0.389 0.000 1.155 151 Y CA 1.618 59.508 58.100 -0.349 0.000 1.164 151 Y CB -1.115 36.992 38.460 -0.587 0.000 0.978 151 Y HN -0.161 nan 8.280 nan 0.000 0.513 152 F N -1.630 118.279 119.950 -0.069 0.000 2.367 152 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 152 F C 2.249 177.966 175.800 -0.140 0.000 1.094 152 F CA 0.837 58.755 58.000 -0.137 0.000 1.409 152 F CB -0.570 38.421 39.000 -0.015 0.000 1.064 152 F HN -0.148 nan 8.300 nan 0.000 0.528 153 V N -0.798 119.148 119.914 0.053 0.000 2.295 153 V HA -0.360 3.760 4.120 -0.000 0.000 0.246 153 V C 2.547 178.621 176.094 -0.034 0.000 1.049 153 V CA 1.828 64.122 62.300 -0.009 0.000 1.024 153 V CB -0.954 30.924 31.823 0.093 0.000 0.648 153 V HN 0.649 nan 8.190 nan 0.000 0.447 154 C N 0.635 119.910 119.300 -0.043 0.000 2.413 154 C HA -0.168 4.292 4.460 -0.000 0.000 0.277 154 C C 2.943 177.844 174.990 -0.147 0.000 1.228 154 C CA 1.277 60.259 59.018 -0.061 0.000 1.731 154 C CB -1.021 26.636 27.740 -0.138 0.000 2.042 154 C HN 0.480 nan 8.230 nan 0.000 0.468 155 K N 1.064 121.272 120.400 -0.320 0.000 2.103 155 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 155 K C 2.235 178.751 176.600 -0.141 0.000 1.048 155 K CA 1.676 57.795 56.287 -0.280 0.000 0.930 155 K CB -0.973 31.297 32.500 -0.384 0.000 0.716 155 K HN 0.658 nan 8.250 nan 0.000 0.444 156 A N 0.176 122.920 122.820 -0.126 0.000 1.898 156 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 156 A C 2.147 179.606 177.584 -0.208 0.000 1.181 156 A CA 1.007 52.947 52.037 -0.160 0.000 0.620 156 A CB -0.745 18.137 19.000 -0.197 0.000 0.819 156 A HN 0.297 nan 8.150 nan 0.000 0.442 157 Y N -0.128 120.019 120.300 -0.255 0.000 2.128 157 Y HA -0.231 4.319 4.550 -0.000 0.000 0.284 157 Y C 2.616 178.395 175.900 -0.203 0.000 1.154 157 Y CA 1.363 59.266 58.100 -0.329 0.000 1.149 157 Y CB -0.052 38.251 38.460 -0.262 0.000 0.976 157 Y HN 0.152 nan 8.280 nan 0.000 0.505 158 V N -0.124 119.792 119.914 0.003 0.000 2.358 158 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 158 V C 2.096 178.156 176.094 -0.058 0.000 1.047 158 V CA 2.086 64.358 62.300 -0.046 0.000 1.035 158 V CB -0.562 31.207 31.823 -0.090 0.000 0.658 158 V HN 0.219 nan 8.190 nan 0.000 0.452 159 K N 1.019 121.375 120.400 -0.073 0.000 2.097 159 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 159 K C 2.102 178.668 176.600 -0.056 0.000 1.050 159 K CA 1.521 57.763 56.287 -0.074 0.000 0.938 159 K CB -0.558 31.892 32.500 -0.084 0.000 0.718 159 K HN 0.372 nan 8.250 nan 0.000 0.442 160 A N 0.697 123.485 122.820 -0.053 0.000 1.902 160 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 160 A C 2.375 180.027 177.584 0.114 0.000 1.181 160 A CA 1.961 54.002 52.037 0.008 0.000 0.623 160 A CB -1.074 17.884 19.000 -0.070 0.000 0.818 160 A HN 0.446 nan 8.150 nan 0.000 0.443 161 A N -0.254 122.648 122.820 0.136 0.000 1.902 161 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 161 A C 2.114 179.691 177.584 -0.011 0.000 1.181 161 A CA 1.751 53.842 52.037 0.090 0.000 0.623 161 A CB -0.430 18.601 19.000 0.051 0.000 0.818 161 A HN 0.532 nan 8.150 nan 0.000 0.443 162 K N -0.970 119.405 120.400 -0.041 0.000 2.032 162 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 162 K C 1.978 178.548 176.600 -0.050 0.000 1.048 162 K CA 1.589 57.834 56.287 -0.070 0.000 0.927 162 K CB -0.306 32.141 32.500 -0.087 0.000 0.712 162 K HN 0.372 nan 8.250 nan 0.000 0.441 163 M N 0.528 120.107 119.600 -0.035 0.000 2.296 163 M HA -0.088 4.392 4.480 -0.000 0.000 0.265 163 M C 1.914 178.201 176.300 -0.021 0.000 1.064 163 M CA 1.349 56.630 55.300 -0.030 0.000 1.109 163 M CB -0.586 31.994 32.600 -0.032 0.000 1.396 163 M HN 0.134 nan 8.290 nan 0.000 0.430 164 L N -1.172 120.041 121.223 -0.015 0.000 2.591 164 L HA 0.169 4.509 4.340 -0.000 0.000 0.228 164 L C 1.392 178.244 176.870 -0.030 0.000 1.133 164 L CA 0.428 55.252 54.840 -0.026 0.000 0.880 164 L CB -0.162 41.869 42.059 -0.046 0.000 1.033 164 L HN 0.552 nan 8.230 nan 0.000 0.450 165 G N -0.595 108.186 108.800 -0.031 0.000 2.205 165 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.180 165 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.180 165 G C 0.418 175.300 174.900 -0.030 0.000 1.004 165 G CA -0.225 44.862 45.100 -0.022 0.000 0.670 165 G HN 0.379 nan 8.290 nan 0.000 0.496 166 A N 0.248 123.034 122.820 -0.058 0.000 2.520 166 A HA 0.535 4.855 4.320 -0.000 0.000 0.235 166 A C 0.319 177.811 177.584 -0.153 0.000 1.065 166 A CA 0.698 52.676 52.037 -0.099 0.000 0.764 166 A CB 0.183 19.114 19.000 -0.115 0.000 1.002 166 A HN 0.457 nan 8.150 nan 0.000 0.502 167 E N 1.275 121.340 120.200 -0.226 0.000 2.129 167 E HA 0.398 4.748 4.350 -0.000 0.000 0.268 167 E C -0.943 175.270 176.600 -0.645 0.000 0.900 167 E CA -0.497 55.669 56.400 -0.390 0.000 0.755 167 E CB 1.246 30.817 29.700 -0.215 0.000 1.117 167 E HN 0.462 nan 8.360 nan 0.000 0.410 168 I N 3.292 123.439 120.570 -0.704 0.000 2.377 168 I HA 0.329 4.499 4.170 -0.000 0.000 0.293 168 I C -0.453 175.202 176.117 -0.770 0.000 0.987 168 I CA -0.702 60.248 61.300 -0.583 0.000 1.185 168 I CB 0.396 38.199 38.000 -0.329 0.000 1.341 168 I HN 0.496 nan 8.210 nan 0.000 0.455 169 F N 3.953 123.776 119.950 -0.211 0.000 2.552 169 F HA 0.372 4.899 4.527 -0.000 0.000 0.369 169 F C 0.839 176.616 175.800 -0.038 0.000 1.112 169 F CA -0.651 57.302 58.000 -0.078 0.000 1.129 169 F CB 0.874 39.870 39.000 -0.005 0.000 1.360 169 F HN 0.441 nan 8.300 nan 0.000 0.473 170 E N 1.898 122.113 120.200 0.026 0.000 2.392 170 E HA 0.104 4.454 4.350 -0.000 0.000 0.256 170 E C 0.028 176.601 176.600 -0.044 0.000 1.145 170 E CA -0.212 56.102 56.400 -0.145 0.000 0.929 170 E CB 0.260 29.747 29.700 -0.356 0.000 0.998 170 E HN 0.499 nan 8.360 nan 0.000 0.442 171 H N -0.657 118.453 119.070 0.067 0.000 2.820 171 H HA -0.130 4.426 4.556 -0.000 0.000 0.295 171 H C -0.729 174.639 175.328 0.067 0.000 1.187 171 H CA 1.096 57.174 56.048 0.050 0.000 1.144 171 H CB -2.148 27.639 29.762 0.041 0.000 1.354 171 H HN 0.301 nan 8.280 nan 0.000 0.395 172 T N 2.052 116.693 114.554 0.144 0.000 3.305 172 T HA 0.241 4.591 4.350 -0.000 0.000 0.348 172 T C -2.467 172.275 174.700 0.071 0.000 1.394 172 T CA -0.928 61.250 62.100 0.131 0.000 1.549 172 T CB 2.371 71.400 68.868 0.269 0.000 0.962 172 T HN 0.058 nan 8.240 nan 0.000 0.609 173 P HA 0.275 nan 4.420 nan 0.000 0.275 173 P C -0.170 177.098 177.300 -0.054 0.000 1.227 173 P CA -0.346 62.756 63.100 0.004 0.000 0.781 173 P CB 0.885 32.582 31.700 -0.005 0.000 0.906 174 V N 4.685 124.597 119.914 -0.003 0.000 2.530 174 V HA 0.070 4.190 4.120 -0.000 0.000 0.282 174 V C 1.798 177.963 176.094 0.117 0.000 1.048 174 V CA 0.107 62.392 62.300 -0.026 0.000 0.997 174 V CB 0.565 32.379 31.823 -0.015 0.000 0.987 174 V HN 0.467 nan 8.190 nan 0.000 0.477 175 L N 3.457 124.702 121.223 0.037 0.000 2.357 175 L HA 0.329 4.669 4.340 -0.000 0.000 0.211 175 L C 0.860 177.830 176.870 0.167 0.000 1.075 175 L CA 0.601 55.474 54.840 0.056 0.000 0.830 175 L CB 0.067 42.128 42.059 0.002 0.000 0.996 175 L HN 0.661 nan 8.230 nan 0.000 0.467 176 H N -0.751 118.352 119.070 0.054 0.000 3.079 176 H HA 0.418 4.974 4.556 -0.000 0.000 0.356 176 H C -1.799 173.568 175.328 0.064 0.000 1.221 176 H CA -0.462 55.636 56.048 0.084 0.000 1.185 176 H CB 2.827 32.603 29.762 0.023 0.000 1.882 176 H HN -0.317 nan 8.280 nan 0.000 0.543 177 V N 3.843 123.563 119.914 -0.323 0.000 2.444 177 V HA 0.232 4.352 4.120 -0.000 0.000 0.294 177 V C -0.137 175.809 176.094 -0.247 0.000 1.022 177 V CA -0.741 61.435 62.300 -0.205 0.000 0.850 177 V CB 1.674 33.406 31.823 -0.152 0.000 0.992 177 V HN 0.588 nan 8.190 nan 0.000 0.426 178 E N 3.852 124.067 120.200 0.026 0.000 2.166 178 E HA 0.426 4.776 4.350 -0.000 0.000 0.275 178 E C 0.307 176.976 176.600 0.115 0.000 0.941 178 E CA -0.541 55.941 56.400 0.137 0.000 0.784 178 E CB 2.038 31.897 29.700 0.266 0.000 1.115 178 E HN 0.739 nan 8.360 nan 0.000 0.399 179 R N 1.358 121.908 120.500 0.084 0.000 2.437 179 R HA 0.253 4.593 4.340 -0.000 0.000 0.257 179 R C 0.350 176.698 176.300 0.081 0.000 0.927 179 R CA -0.079 56.060 56.100 0.065 0.000 1.078 179 R CB 0.275 30.570 30.300 -0.007 0.000 1.161 179 R HN 0.208 nan 8.270 nan 0.000 0.529 180 D N 1.613 122.071 120.400 0.097 0.000 2.178 180 D HA -0.047 4.593 4.640 -0.000 0.000 0.201 180 D C 1.087 177.438 176.300 0.084 0.000 0.980 180 D CA 1.581 55.630 54.000 0.081 0.000 0.842 180 D CB 0.016 40.863 40.800 0.077 0.000 0.948 180 D HN 0.440 nan 8.370 nan 0.000 0.472 181 G N -0.170 108.709 108.800 0.132 0.000 2.653 181 G HA2 0.004 3.964 3.960 -0.000 0.000 0.265 181 G HA3 0.004 3.964 3.960 -0.000 0.000 0.265 181 G C 0.533 175.474 174.900 0.069 0.000 1.237 181 G CA -0.401 44.773 45.100 0.124 0.000 0.946 181 G HN 0.095 nan 8.290 nan 0.000 0.522 182 E N -0.425 119.770 120.200 -0.009 0.000 2.152 182 E HA 0.109 4.459 4.350 -0.000 0.000 0.192 182 E C 1.297 177.886 176.600 -0.018 0.000 0.983 182 E CA 0.836 57.212 56.400 -0.040 0.000 0.818 182 E CB 0.126 29.765 29.700 -0.102 0.000 0.758 182 E HN 0.442 nan 8.360 nan 0.000 0.467 183 A N 0.646 123.465 122.820 -0.000 0.000 2.330 183 A HA 0.547 4.867 4.320 -0.000 0.000 0.329 183 A C -0.481 177.320 177.584 0.362 0.000 1.135 183 A CA -0.673 51.452 52.037 0.147 0.000 0.817 183 A CB 0.794 19.882 19.000 0.148 0.000 1.269 183 A HN 0.054 nan 8.150 nan 0.000 0.469 184 L N 0.654 122.056 121.223 0.299 0.000 2.439 184 L HA 0.295 4.635 4.340 -0.000 0.000 0.269 184 L C -0.688 176.433 176.870 0.420 0.000 1.179 184 L CA 0.125 55.130 54.840 0.274 0.000 0.828 184 L CB 0.380 42.505 42.059 0.110 0.000 1.106 184 L HN 0.671 nan 8.230 nan 0.000 0.467 185 F N 3.911 123.894 119.950 0.055 0.000 2.477 185 F HA 0.556 5.083 4.527 -0.000 0.000 0.335 185 F C -0.236 175.474 175.800 -0.152 0.000 1.130 185 F CA -1.092 56.792 58.000 -0.193 0.000 0.948 185 F CB 1.485 40.226 39.000 -0.432 0.000 1.154 185 F HN 0.253 nan 8.300 nan 0.000 0.439 186 I N 3.900 124.110 120.570 -0.600 0.000 2.474 186 I HA 0.585 4.755 4.170 -0.000 0.000 0.294 186 I C -1.572 174.142 176.117 -0.672 0.000 1.005 186 I CA -0.407 60.610 61.300 -0.472 0.000 1.113 186 I CB 1.781 39.584 38.000 -0.329 0.000 1.289 186 I HN 0.529 nan 8.210 nan 0.000 0.436 187 K N 4.932 125.075 120.400 -0.429 0.000 2.323 187 K HA 0.596 4.916 4.320 -0.000 0.000 0.259 187 K C -0.710 175.692 176.600 -0.330 0.000 0.947 187 K CA -0.640 55.422 56.287 -0.375 0.000 0.819 187 K CB 1.978 34.369 32.500 -0.180 0.000 1.109 187 K HN 0.862 nan 8.250 nan 0.000 0.429 188 T N -0.908 113.421 114.554 -0.374 0.000 2.916 188 T HA 0.405 4.755 4.350 -0.000 0.000 0.292 188 T C -2.203 172.378 174.700 -0.198 0.000 1.064 188 T CA -2.136 59.776 62.100 -0.313 0.000 1.011 188 T CB 1.605 70.194 68.868 -0.465 0.000 1.152 188 T HN 0.147 nan 8.240 nan 0.000 0.510 189 P HA 0.113 nan 4.420 nan 0.000 0.228 189 P C 0.689 177.943 177.300 -0.076 0.000 1.151 189 P CA 0.483 63.533 63.100 -0.084 0.000 0.770 189 P CB 0.098 31.766 31.700 -0.053 0.000 0.786 190 S N -0.867 114.775 115.700 -0.097 0.000 2.601 190 S HA 0.530 5.000 4.470 -0.000 0.000 0.244 190 S C 0.609 175.146 174.600 -0.105 0.000 1.001 190 S CA 0.151 58.308 58.200 -0.071 0.000 0.984 190 S CB 0.147 63.330 63.200 -0.028 0.000 0.842 190 S HN 0.370 nan 8.310 nan 0.000 0.474 191 G N 1.405 110.121 108.800 -0.140 0.000 2.428 191 G HA2 0.075 4.035 3.960 -0.000 0.000 0.681 191 G HA3 0.075 4.035 3.960 -0.000 0.000 0.681 191 G C -2.252 172.497 174.900 -0.252 0.000 1.340 191 G CA -1.064 43.946 45.100 -0.149 0.000 0.915 191 G HN 0.156 nan 8.290 nan 0.000 0.645 192 D N -0.630 119.612 120.400 -0.264 0.000 2.299 192 D HA 0.706 5.346 4.640 -0.000 0.000 0.243 192 D C 0.330 176.359 176.300 -0.450 0.000 0.982 192 D CA -0.094 53.603 54.000 -0.505 0.000 0.924 192 D CB 2.293 42.687 40.800 -0.676 0.000 1.238 192 D HN 1.296 nan 8.370 nan 0.000 0.484 193 V N -2.519 117.023 119.914 -0.621 0.000 2.841 193 V HA 0.588 4.708 4.120 -0.000 0.000 0.310 193 V C -1.256 174.646 176.094 -0.320 0.000 1.090 193 V CA -1.141 60.996 62.300 -0.272 0.000 0.930 193 V CB 1.483 33.367 31.823 0.102 0.000 1.014 193 V HN 0.492 nan 8.190 nan 0.000 0.425 194 W N 2.139 123.502 121.300 0.104 0.000 2.184 194 W HA 0.761 5.421 4.660 -0.000 0.000 0.338 194 W C 0.404 176.848 176.519 -0.126 0.000 1.257 194 W CA 0.438 57.875 57.345 0.154 0.000 1.243 194 W CB 1.528 31.164 29.460 0.293 0.000 1.122 194 W HN 1.052 nan 8.180 nan 0.000 0.585 195 A N 1.984 124.902 122.820 0.164 0.000 2.488 195 A HA 0.347 4.667 4.320 -0.000 0.000 0.298 195 A C 0.063 177.643 177.584 -0.008 0.000 1.044 195 A CA -0.789 51.222 52.037 -0.043 0.000 0.693 195 A CB 1.175 20.187 19.000 0.020 0.000 1.272 195 A HN 0.650 nan 8.150 nan 0.000 0.402 196 N N 0.806 119.454 118.700 -0.086 0.000 2.300 196 N HA 0.035 4.775 4.740 -0.000 0.000 0.179 196 N C -0.086 175.162 175.510 -0.436 0.000 1.016 196 N CA 1.212 54.148 53.050 -0.190 0.000 0.876 196 N CB -0.002 38.368 38.487 -0.196 0.000 0.979 196 N HN 0.741 nan 8.380 nan 0.000 0.432 197 H N -1.173 117.911 119.070 0.024 0.000 2.895 197 H HA 0.494 5.050 4.556 -0.000 0.000 0.373 197 H C -0.819 174.483 175.328 -0.045 0.000 1.174 197 H CA -0.632 55.410 56.048 -0.010 0.000 1.144 197 H CB 1.993 31.751 29.762 -0.007 0.000 1.793 197 H HN -0.343 nan 8.280 nan 0.000 0.551 198 V N 2.145 122.082 119.914 0.038 0.000 2.735 198 V HA 0.361 4.481 4.120 -0.000 0.000 0.310 198 V C -0.300 175.693 176.094 -0.168 0.000 1.061 198 V CA -0.821 61.428 62.300 -0.085 0.000 0.913 198 V CB 2.411 34.138 31.823 -0.160 0.000 1.005 198 V HN 0.465 nan 8.190 nan 0.000 0.428 199 V N 4.320 124.123 119.914 -0.185 0.000 2.444 199 V HA 0.396 4.516 4.120 -0.000 0.000 0.294 199 V C -0.211 175.722 176.094 -0.268 0.000 1.022 199 V CA -0.711 61.459 62.300 -0.217 0.000 0.850 199 V CB 1.933 33.689 31.823 -0.112 0.000 0.992 199 V HN 0.603 nan 8.190 nan 0.000 0.426 200 V N 4.534 124.227 119.914 -0.370 0.000 2.372 200 V HA 0.528 4.648 4.120 -0.000 0.000 0.261 200 V C 0.797 176.875 176.094 -0.027 0.000 1.055 200 V CA 0.256 62.388 62.300 -0.281 0.000 0.930 200 V CB 1.038 32.671 31.823 -0.316 0.000 1.031 200 V HN 1.014 nan 8.190 nan 0.000 0.479 201 A N 3.477 126.290 122.820 -0.013 0.000 3.214 201 A HA 0.461 4.780 4.320 -0.000 0.000 0.304 201 A C 0.821 178.460 177.584 0.092 0.000 0.969 201 A CA -0.196 51.875 52.037 0.057 0.000 0.986 201 A CB 0.476 19.482 19.000 0.010 0.000 1.073 201 A HN 0.600 nan 8.150 nan 0.000 0.487 202 S N 0.332 116.130 115.700 0.164 0.000 2.583 202 S HA 0.438 4.908 4.470 -0.000 0.000 0.239 202 S C 1.394 176.178 174.600 0.308 0.000 0.966 202 S CA 0.493 58.849 58.200 0.260 0.000 0.973 202 S CB -0.149 63.280 63.200 0.381 0.000 0.794 202 S HN 1.703 nan 8.310 nan 0.000 0.463 203 G N 1.427 110.325 108.800 0.163 0.000 2.596 203 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.295 203 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.295 203 G C 0.847 175.633 174.900 -0.191 0.000 1.240 203 G CA 0.117 45.258 45.100 0.069 0.000 0.985 203 G HN 0.515 nan 8.290 nan 0.000 0.555 204 V N 0.931 120.648 119.914 -0.328 0.000 3.078 204 V HA 0.033 4.153 4.120 -0.000 0.000 0.265 204 V C 1.700 177.532 176.094 -0.438 0.000 1.122 204 V CA 2.277 64.244 62.300 -0.556 0.000 1.141 204 V CB -0.472 30.907 31.823 -0.739 0.000 0.735 204 V HN 0.558 nan 8.190 nan 0.000 0.498 205 W N -0.909 120.438 121.300 0.078 0.000 3.330 205 W HA 0.276 4.936 4.660 -0.000 0.000 0.348 205 W C 1.992 178.596 176.519 0.143 0.000 1.205 205 W CA -0.010 57.438 57.345 0.170 0.000 1.841 205 W CB -0.380 29.184 29.460 0.173 0.000 1.084 205 W HN 0.288 nan 8.180 nan 0.000 0.665 206 S N 0.236 116.019 115.700 0.138 0.000 2.461 206 S HA -0.023 4.447 4.470 -0.000 0.000 0.228 206 S C 2.212 177.192 174.600 0.632 0.000 1.005 206 S CA 1.041 59.454 58.200 0.354 0.000 0.942 206 S CB -0.120 63.179 63.200 0.165 0.000 0.776 206 S HN 0.405 nan 8.310 nan 0.000 0.514 207 G N 1.990 111.119 108.800 0.548 0.000 2.469 207 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.220 207 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.220 207 G C 1.334 176.472 174.900 0.397 0.000 1.136 207 G CA 1.152 46.600 45.100 0.580 0.000 0.759 207 G HN 0.474 nan 8.290 nan 0.000 0.562 208 M N -0.577 119.146 119.600 0.206 0.000 2.082 208 M HA -0.095 4.385 4.480 -0.000 0.000 0.258 208 M C 2.288 178.562 176.300 -0.044 0.000 1.069 208 M CA 1.806 57.083 55.300 -0.039 0.000 1.102 208 M CB -0.227 32.172 32.600 -0.335 0.000 1.336 208 M HN 0.285 nan 8.290 nan 0.000 0.404 209 F N -0.957 119.148 119.950 0.259 0.000 2.234 209 F HA -0.082 4.445 4.527 -0.000 0.000 0.296 209 F C 1.814 177.779 175.800 0.276 0.000 1.089 209 F CA 0.807 58.924 58.000 0.194 0.000 1.343 209 F CB -0.524 38.556 39.000 0.132 0.000 1.040 209 F HN 0.056 nan 8.300 nan 0.000 0.498 210 F N 0.864 121.099 119.950 0.475 0.000 2.065 210 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 210 F C 2.443 178.360 175.800 0.194 0.000 1.112 210 F CA 1.763 59.929 58.000 0.276 0.000 1.212 210 F CB -0.566 38.477 39.000 0.071 0.000 0.975 210 F HN -0.210 nan 8.300 nan 0.000 0.476 211 K N 0.105 120.712 120.400 0.344 0.000 2.057 211 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 211 K C 2.041 178.748 176.600 0.178 0.000 1.049 211 K CA 1.299 57.710 56.287 0.207 0.000 0.931 211 K CB -0.226 32.364 32.500 0.151 0.000 0.714 211 K HN 0.255 nan 8.250 nan 0.000 0.440 212 Q N -0.320 119.582 119.800 0.169 0.000 2.181 212 Q HA -0.133 4.207 4.340 -0.000 0.000 0.205 212 Q C 1.148 177.229 176.000 0.135 0.000 0.980 212 Q CA 1.233 57.115 55.803 0.132 0.000 0.862 212 Q CB 0.048 28.820 28.738 0.055 0.000 0.905 212 Q HN 0.333 nan 8.270 nan 0.000 0.429 213 L N -1.292 120.047 121.223 0.193 0.000 2.700 213 L HA 0.276 4.616 4.340 -0.000 0.000 0.234 213 L C 0.809 177.861 176.870 0.304 0.000 1.156 213 L CA 0.208 55.169 54.840 0.202 0.000 0.946 213 L CB 0.582 42.784 42.059 0.238 0.000 1.216 213 L HN 0.305 nan 8.230 nan 0.000 0.493 214 G N 0.450 109.396 108.800 0.243 0.000 2.131 214 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.223 214 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.223 214 G C -0.172 174.828 174.900 0.167 0.000 0.990 214 G CA -0.299 44.925 45.100 0.206 0.000 0.671 214 G HN 0.208 nan 8.290 nan 0.000 0.521 215 L N 0.047 121.374 121.223 0.173 0.000 2.341 215 L HA 0.572 4.912 4.340 -0.000 0.000 0.267 215 L C 0.872 177.777 176.870 0.057 0.000 1.009 215 L CA -0.869 54.019 54.840 0.080 0.000 0.819 215 L CB 1.648 43.754 42.059 0.078 0.000 1.323 215 L HN 0.142 nan 8.230 nan 0.000 0.425 216 N N -0.312 118.354 118.700 -0.057 0.000 2.235 216 N HA 0.019 4.759 4.740 -0.000 0.000 0.209 216 N C -0.353 175.025 175.510 -0.221 0.000 1.122 216 N CA -0.315 52.682 53.050 -0.088 0.000 0.845 216 N CB -0.150 38.292 38.487 -0.076 0.000 1.004 216 N HN 0.520 nan 8.380 nan 0.000 0.499 217 N N 0.793 119.232 118.700 -0.436 0.000 2.447 217 N HA 0.232 4.972 4.740 -0.000 0.000 0.263 217 N C -0.573 174.531 175.510 -0.675 0.000 1.226 217 N CA 0.280 52.828 53.050 -0.836 0.000 0.906 217 N CB 1.022 38.405 38.487 -1.840 0.000 1.060 217 N HN 0.351 nan 8.380 nan 0.000 0.468 218 A N 2.582 125.064 122.820 -0.562 0.000 2.384 218 A HA 0.807 5.127 4.320 -0.000 0.000 0.312 218 A C -1.212 176.057 177.584 -0.524 0.000 1.113 218 A CA -0.590 51.261 52.037 -0.310 0.000 0.779 218 A CB 0.953 19.871 19.000 -0.138 0.000 1.307 218 A HN 0.554 nan 8.150 nan 0.000 0.436 219 F N -0.175 119.780 119.950 0.009 0.000 2.551 219 F HA 0.614 5.141 4.527 -0.000 0.000 0.316 219 F C -0.442 175.344 175.800 -0.024 0.000 1.089 219 F CA -0.593 57.408 58.000 0.002 0.000 0.915 219 F CB 2.278 41.294 39.000 0.028 0.000 1.186 219 F HN 0.444 nan 8.300 nan 0.000 0.456 220 L N 6.225 127.482 121.223 0.057 0.000 2.325 220 L HA 0.674 5.014 4.340 -0.000 0.000 0.281 220 L C -2.549 174.198 176.870 -0.205 0.000 1.004 220 L CA -2.154 52.645 54.840 -0.068 0.000 0.823 220 L CB 1.605 43.633 42.059 -0.052 0.000 1.236 220 L HN 0.218 nan 8.230 nan 0.000 0.415 221 P HA 0.101 nan 4.420 nan 0.000 0.271 221 P C -1.153 175.981 177.300 -0.276 0.000 1.216 221 P CA -0.097 62.649 63.100 -0.590 0.000 0.776 221 P CB 1.376 32.353 31.700 -1.205 0.000 0.881 222 V N 4.154 123.995 119.914 -0.121 0.000 2.305 222 V HA 0.208 4.328 4.120 -0.000 0.000 0.275 222 V C 0.710 176.746 176.094 -0.097 0.000 1.020 222 V CA -0.770 61.508 62.300 -0.036 0.000 0.811 222 V CB 0.877 32.805 31.823 0.175 0.000 1.031 222 V HN 0.543 nan 8.190 nan 0.000 0.439 223 K N 3.055 123.397 120.400 -0.096 0.000 2.382 223 K HA 0.488 4.808 4.320 -0.000 0.000 0.275 223 K C 0.280 176.843 176.600 -0.062 0.000 1.009 223 K CA 0.174 56.419 56.287 -0.071 0.000 0.970 223 K CB 0.962 33.437 32.500 -0.041 0.000 0.934 223 K HN 0.805 nan 8.250 nan 0.000 0.479 224 G N 3.351 112.120 108.800 -0.051 0.000 2.643 224 G HA2 0.319 4.279 3.960 -0.000 0.000 0.305 224 G HA3 0.319 4.279 3.960 -0.000 0.000 0.305 224 G C -1.490 173.368 174.900 -0.071 0.000 1.387 224 G CA -0.609 44.455 45.100 -0.061 0.000 0.982 224 G HN 0.662 nan 8.290 nan 0.000 0.501 225 E N 0.372 120.496 120.200 -0.127 0.000 2.183 225 E HA 0.608 4.958 4.350 -0.000 0.000 0.271 225 E C -0.737 175.660 176.600 -0.339 0.000 0.919 225 E CA -0.520 55.761 56.400 -0.199 0.000 0.781 225 E CB 2.186 31.801 29.700 -0.142 0.000 1.140 225 E HN 0.493 nan 8.360 nan 0.000 0.402 226 C N 1.758 120.691 119.300 -0.611 0.000 3.154 226 C HA 0.770 5.230 4.460 -0.000 0.000 0.312 226 C C -1.378 173.024 174.990 -0.980 0.000 1.349 226 C CA -0.812 57.696 59.018 -0.851 0.000 1.518 226 C CB 0.843 27.875 27.740 -1.181 0.000 1.934 226 C HN 0.775 nan 8.230 nan 0.000 0.462 227 L N 0.092 120.847 121.223 -0.779 0.000 2.479 227 L HA 0.962 5.302 4.340 -0.000 0.000 0.255 227 L C -0.422 176.343 176.870 -0.176 0.000 1.026 227 L CA -0.265 54.315 54.840 -0.434 0.000 0.842 227 L CB 1.625 43.590 42.059 -0.158 0.000 1.444 227 L HN 0.746 nan 8.230 nan 0.000 0.409 228 S N 0.292 116.047 115.700 0.091 0.000 2.566 228 S HA 0.977 5.447 4.470 -0.000 0.000 0.298 228 S C -0.344 174.240 174.600 -0.027 0.000 1.083 228 S CA -0.077 58.169 58.200 0.077 0.000 0.978 228 S CB 1.756 65.032 63.200 0.128 0.000 1.073 228 S HN 1.815 nan 8.310 nan 0.000 0.491 229 V N -1.939 117.922 119.914 -0.089 0.000 3.102 229 V HA 0.769 4.889 4.120 -0.000 0.000 0.312 229 V C -1.629 174.364 176.094 -0.168 0.000 1.135 229 V CA -1.509 60.748 62.300 -0.071 0.000 1.022 229 V CB 1.003 32.837 31.823 0.018 0.000 1.056 229 V HN 1.003 nan 8.190 nan 0.000 0.436 230 W N 1.780 123.107 121.300 0.044 0.000 2.331 230 W HA 0.531 5.191 4.660 -0.000 0.000 0.306 230 W C 0.435 176.964 176.519 0.016 0.000 1.162 230 W CA 0.078 57.442 57.345 0.032 0.000 1.232 230 W CB 0.970 30.446 29.460 0.026 0.000 1.235 230 W HN 0.752 nan 8.180 nan 0.000 0.479 231 N N 2.973 121.814 118.700 0.234 0.000 2.767 231 N HA 0.057 4.797 4.740 -0.000 0.000 0.238 231 N C -0.006 175.585 175.510 0.135 0.000 1.083 231 N CA 0.146 53.274 53.050 0.130 0.000 0.964 231 N CB 0.260 38.788 38.487 0.069 0.000 1.252 231 N HN 0.317 nan 8.380 nan 0.000 0.512 232 D N 0.862 121.329 120.400 0.111 0.000 2.349 232 D HA 0.075 4.715 4.640 -0.000 0.000 0.214 232 D C -0.077 176.231 176.300 0.013 0.000 1.063 232 D CA 0.357 54.395 54.000 0.063 0.000 0.847 232 D CB 0.646 41.468 40.800 0.037 0.000 0.933 232 D HN 0.522 nan 8.370 nan 0.000 0.513 233 D N -0.178 120.212 120.400 -0.017 0.000 2.473 233 D HA 0.151 4.790 4.640 -0.000 0.000 0.242 233 D C 0.981 177.207 176.300 -0.124 0.000 1.106 233 D CA 0.043 54.010 54.000 -0.055 0.000 0.854 233 D CB 1.789 42.555 40.800 -0.057 0.000 1.192 233 D HN 0.296 nan 8.370 nan 0.000 0.503 234 I N -1.236 119.221 120.570 -0.189 0.000 2.785 234 I HA 0.556 4.726 4.170 -0.000 0.000 0.302 234 I C -2.786 173.238 176.117 -0.154 0.000 1.069 234 I CA -2.421 58.670 61.300 -0.347 0.000 1.045 234 I CB 2.641 40.117 38.000 -0.872 0.000 1.236 234 I HN -0.366 nan 8.210 nan 0.000 0.429 235 P HA 0.347 nan 4.420 nan 0.000 0.276 235 P C -1.204 176.130 177.300 0.057 0.000 1.230 235 P CA -0.169 62.951 63.100 0.032 0.000 0.776 235 P CB 1.631 33.384 31.700 0.089 0.000 0.888 236 L N 2.892 124.156 121.223 0.068 0.000 2.596 236 L HA 0.336 4.676 4.340 -0.000 0.000 0.265 236 L C 0.395 177.325 176.870 0.100 0.000 0.962 236 L CA 0.234 55.127 54.840 0.088 0.000 0.891 236 L CB 1.603 43.705 42.059 0.072 0.000 1.248 236 L HN 0.286 nan 8.230 nan 0.000 0.410 237 T N 1.298 115.907 114.554 0.093 0.000 3.071 237 T HA 0.242 4.592 4.350 -0.000 0.000 0.239 237 T C 0.429 175.170 174.700 0.068 0.000 0.997 237 T CA 0.292 62.466 62.100 0.123 0.000 1.134 237 T CB 0.164 69.081 68.868 0.082 0.000 0.928 237 T HN 0.341 nan 8.240 nan 0.000 0.453 238 K N 2.209 122.595 120.400 -0.022 0.000 2.237 238 K HA 0.369 4.689 4.320 -0.000 0.000 0.270 238 K C -0.171 176.420 176.600 -0.015 0.000 1.015 238 K CA -0.035 56.195 56.287 -0.096 0.000 0.949 238 K CB 0.691 32.974 32.500 -0.361 0.000 0.976 238 K HN 0.033 nan 8.250 nan 0.000 0.472 239 T N 3.032 117.581 114.554 -0.009 0.000 2.916 239 T HA 0.142 4.492 4.350 -0.000 0.000 0.303 239 T C 0.007 174.791 174.700 0.140 0.000 1.025 239 T CA -0.149 61.981 62.100 0.050 0.000 1.142 239 T CB 0.102 68.999 68.868 0.048 0.000 0.947 239 T HN 0.231 nan 8.240 nan 0.000 0.544 240 L N 3.709 125.043 121.223 0.185 0.000 2.295 240 L HA 0.561 4.901 4.340 -0.000 0.000 0.285 240 L C -0.781 176.277 176.870 0.313 0.000 1.035 240 L CA -0.960 54.032 54.840 0.253 0.000 0.806 240 L CB 0.918 43.103 42.059 0.211 0.000 1.214 240 L HN 0.659 nan 8.230 nan 0.000 0.426 241 Y N 3.311 123.733 120.300 0.203 0.000 2.386 241 Y HA 0.473 5.023 4.550 -0.000 0.000 0.334 241 Y C -0.936 175.118 175.900 0.256 0.000 1.002 241 Y CA -0.610 57.613 58.100 0.205 0.000 1.068 241 Y CB 1.307 39.847 38.460 0.134 0.000 1.203 241 Y HN 0.556 nan 8.280 nan 0.000 0.443 242 H N 5.194 124.256 119.070 -0.013 0.000 3.026 242 H HA 0.196 4.752 4.556 -0.000 0.000 0.352 242 H C -0.893 174.391 175.328 -0.073 0.000 1.090 242 H CA -0.238 55.870 56.048 0.099 0.000 1.268 242 H CB 1.851 31.763 29.762 0.251 0.000 1.816 242 H HN 0.830 nan 8.280 nan 0.000 0.518 243 D N 4.079 124.169 120.400 -0.516 0.000 2.697 243 D HA -0.237 4.403 4.640 -0.000 0.000 0.235 243 D C 0.067 176.359 176.300 -0.015 0.000 1.167 243 D CA 1.888 55.750 54.000 -0.229 0.000 0.656 243 D CB -1.515 39.198 40.800 -0.146 0.000 1.025 243 D HN 0.835 nan 8.370 nan 0.000 0.419 244 H N -3.877 115.086 119.070 -0.178 0.000 3.047 244 H HA -0.234 4.322 4.556 -0.000 0.000 0.263 244 H C 0.114 175.288 175.328 -0.258 0.000 1.168 244 H CA 1.085 57.045 56.048 -0.146 0.000 1.152 244 H CB -2.083 27.711 29.762 0.053 0.000 1.278 244 H HN 0.389 nan 8.280 nan 0.000 0.339 245 C N 0.641 119.715 119.300 -0.376 0.000 2.562 245 C HA 0.769 5.229 4.460 -0.000 0.000 0.332 245 C C 0.080 174.843 174.990 -0.378 0.000 1.201 245 C CA -0.594 58.189 59.018 -0.392 0.000 1.803 245 C CB 1.553 29.131 27.740 -0.270 0.000 2.328 245 C HN 0.435 nan 8.230 nan 0.000 0.500 246 Y N -1.119 119.052 120.300 -0.215 0.000 2.609 246 Y HA 0.829 5.379 4.550 -0.000 0.000 0.336 246 Y C -1.199 174.675 175.900 -0.042 0.000 1.129 246 Y CA -1.550 56.486 58.100 -0.107 0.000 1.040 246 Y CB 0.667 39.106 38.460 -0.036 0.000 1.310 246 Y HN 0.473 nan 8.280 nan 0.000 0.460 247 I N 2.871 123.547 120.570 0.177 0.000 2.468 247 I HA 0.490 4.660 4.170 -0.000 0.000 0.285 247 I C -1.295 174.876 176.117 0.091 0.000 1.039 247 I CA -1.057 60.306 61.300 0.104 0.000 1.074 247 I CB 2.031 40.070 38.000 0.064 0.000 1.228 247 I HN 0.476 nan 8.210 nan 0.000 0.436 248 V N 8.068 128.003 119.914 0.035 0.000 2.350 248 V HA 0.381 4.501 4.120 -0.000 0.000 0.285 248 V C -2.254 173.745 176.094 -0.160 0.000 1.014 248 V CA -1.665 60.547 62.300 -0.148 0.000 0.831 248 V CB 1.685 33.333 31.823 -0.292 0.000 1.000 248 V HN 0.522 nan 8.190 nan 0.000 0.433 249 P HA 0.401 nan 4.420 nan 0.000 0.287 249 P C -0.511 176.842 177.300 0.090 0.000 1.307 249 P CA -0.397 62.700 63.100 -0.006 0.000 0.777 249 P CB 0.924 32.653 31.700 0.048 0.000 0.883 250 R N 2.381 122.951 120.500 0.116 0.000 2.549 250 R HA 0.300 4.640 4.340 -0.000 0.000 0.267 250 R C 1.364 177.794 176.300 0.215 0.000 1.045 250 R CA -0.747 55.484 56.100 0.219 0.000 1.115 250 R CB 1.142 31.503 30.300 0.102 0.000 1.121 250 R HN 0.386 nan 8.270 nan 0.000 0.543 251 K N 0.466 120.986 120.400 0.199 0.000 2.525 251 K HA -0.030 4.290 4.320 -0.000 0.000 0.192 251 K C 1.388 178.039 176.600 0.085 0.000 1.029 251 K CA 0.718 57.071 56.287 0.110 0.000 1.029 251 K CB 0.272 32.788 32.500 0.027 0.000 0.814 251 K HN 0.548 nan 8.250 nan 0.000 0.503 252 S N -0.483 115.275 115.700 0.097 0.000 2.527 252 S HA 0.056 4.526 4.470 -0.000 0.000 0.222 252 S C 1.512 176.249 174.600 0.227 0.000 0.985 252 S CA 0.501 58.782 58.200 0.136 0.000 0.921 252 S CB 0.100 63.361 63.200 0.102 0.000 0.772 252 S HN 0.415 nan 8.310 nan 0.000 0.529 253 G N 1.137 110.041 108.800 0.172 0.000 2.175 253 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 253 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 253 G C 0.120 175.112 174.900 0.153 0.000 0.982 253 G CA -0.180 45.050 45.100 0.216 0.000 0.641 253 G HN 0.576 nan 8.290 nan 0.000 0.527 254 R N -0.230 120.233 120.500 -0.062 0.000 2.531 254 R HA 0.664 5.004 4.340 -0.000 0.000 0.273 254 R C 0.270 176.515 176.300 -0.092 0.000 1.070 254 R CA -0.338 55.605 56.100 -0.263 0.000 1.112 254 R CB 0.720 30.740 30.300 -0.467 0.000 1.049 254 R HN 0.246 nan 8.270 nan 0.000 0.508 255 L N 2.070 123.244 121.223 -0.081 0.000 2.307 255 L HA 0.434 4.774 4.340 -0.000 0.000 0.284 255 L C -0.414 176.453 176.870 -0.005 0.000 1.023 255 L CA -1.093 53.731 54.840 -0.026 0.000 0.810 255 L CB 1.767 43.824 42.059 -0.004 0.000 1.231 255 L HN 0.260 nan 8.230 nan 0.000 0.423 256 V N 4.088 124.023 119.914 0.036 0.000 2.439 256 V HA 0.417 4.537 4.120 -0.000 0.000 0.282 256 V C 0.058 176.217 176.094 0.109 0.000 1.039 256 V CA -0.453 61.928 62.300 0.136 0.000 0.913 256 V CB 1.937 33.882 31.823 0.204 0.000 0.983 256 V HN 0.464 nan 8.190 nan 0.000 0.460 257 V N 3.887 123.808 119.914 0.011 0.000 2.638 257 V HA 0.999 5.119 4.120 -0.000 0.000 0.306 257 V C 0.363 176.254 176.094 -0.337 0.000 1.052 257 V CA 0.097 62.312 62.300 -0.141 0.000 0.885 257 V CB 1.488 33.228 31.823 -0.137 0.000 0.999 257 V HN 1.099 nan 8.190 nan 0.000 0.424 258 G N 2.451 110.839 108.800 -0.687 0.000 2.488 258 G HA2 0.902 4.862 3.960 -0.000 0.000 0.301 258 G HA3 0.902 4.862 3.960 -0.000 0.000 0.301 258 G C -1.520 172.781 174.900 -0.998 0.000 1.339 258 G CA 0.074 44.714 45.100 -0.766 0.000 0.803 258 G HN 1.259 nan 8.290 nan 0.000 0.482 259 A N -0.774 121.701 122.820 -0.576 0.000 2.587 259 A HA 0.932 5.252 4.320 -0.000 0.000 0.293 259 A C 0.231 177.704 177.584 -0.185 0.000 1.087 259 A CA 0.318 52.170 52.037 -0.307 0.000 0.692 259 A CB 1.032 19.952 19.000 -0.134 0.000 1.291 259 A HN 2.004 nan 8.150 nan 0.000 0.407 260 T N -0.914 113.551 114.554 -0.149 0.000 2.754 260 T HA 0.662 5.012 4.350 -0.000 0.000 0.286 260 T C 0.107 174.761 174.700 -0.077 0.000 0.997 260 T CA -0.299 61.739 62.100 -0.104 0.000 0.982 260 T CB 0.425 69.235 68.868 -0.095 0.000 1.027 260 T HN 0.519 nan 8.240 nan 0.000 0.529 261 M N 1.845 121.411 119.600 -0.056 0.000 2.090 261 M HA 0.325 4.805 4.480 -0.000 0.000 0.277 261 M C -1.070 175.215 176.300 -0.024 0.000 0.935 261 M CA -0.768 54.510 55.300 -0.036 0.000 0.966 261 M CB 1.990 34.580 32.600 -0.016 0.000 1.635 261 M HN 0.483 nan 8.290 nan 0.000 0.446 262 K N 3.917 124.301 120.400 -0.027 0.000 2.530 262 K HA 0.462 4.782 4.320 -0.000 0.000 0.230 262 K C -2.775 173.809 176.600 -0.026 0.000 1.002 262 K CA -1.734 54.539 56.287 -0.023 0.000 1.014 262 K CB 1.150 33.635 32.500 -0.025 0.000 1.286 262 K HN 0.265 nan 8.250 nan 0.000 0.480 263 P HA 0.088 nan 4.420 nan 0.000 0.271 263 P C 0.811 178.089 177.300 -0.036 0.000 1.216 263 P CA 0.469 63.555 63.100 -0.022 0.000 0.776 263 P CB 0.872 32.569 31.700 -0.005 0.000 0.881 264 G N 1.386 110.139 108.800 -0.079 0.000 2.179 264 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.260 264 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.260 264 G C -0.008 174.887 174.900 -0.008 0.000 0.977 264 G CA 0.104 45.181 45.100 -0.038 0.000 0.641 264 G HN 0.667 nan 8.290 nan 0.000 0.533 265 D N -0.555 119.809 120.400 -0.059 0.000 2.317 265 D HA 0.447 5.087 4.640 -0.000 0.000 0.234 265 D C 0.608 176.898 176.300 -0.016 0.000 1.112 265 D CA -0.782 53.234 54.000 0.027 0.000 0.840 265 D CB 0.423 41.235 40.800 0.020 0.000 1.078 265 D HN 0.262 nan 8.370 nan 0.000 0.486 266 W N 2.163 123.491 121.300 0.047 0.000 3.290 266 W HA 0.060 4.720 4.660 -0.000 0.000 0.287 266 W C 1.130 177.707 176.519 0.097 0.000 1.288 266 W CA -0.319 57.065 57.345 0.065 0.000 1.725 266 W CB 0.083 29.593 29.460 0.083 0.000 1.103 266 W HN 0.307 nan 8.180 nan 0.000 0.670 267 S N 0.278 116.130 115.700 0.254 0.000 2.564 267 S HA 0.137 4.607 4.470 -0.000 0.000 0.278 267 S C 0.487 175.188 174.600 0.168 0.000 1.333 267 S CA -0.248 58.069 58.200 0.195 0.000 1.048 267 S CB 1.324 64.609 63.200 0.141 0.000 0.900 267 S HN 0.344 nan 8.310 nan 0.000 0.505 268 E N 0.711 121.017 120.200 0.177 0.000 2.548 268 E HA 0.146 4.496 4.350 -0.000 0.000 0.206 268 E C -0.175 176.522 176.600 0.161 0.000 1.005 268 E CA -0.101 56.405 56.400 0.176 0.000 0.951 268 E CB 0.791 30.619 29.700 0.212 0.000 1.035 268 E HN 0.880 nan 8.360 nan 0.000 0.470 269 T N -0.949 113.691 114.554 0.143 0.000 2.887 269 T HA 0.496 4.846 4.350 -0.000 0.000 0.288 269 T C -2.862 171.909 174.700 0.118 0.000 1.021 269 T CA -2.546 59.646 62.100 0.154 0.000 1.000 269 T CB 2.082 71.046 68.868 0.159 0.000 1.034 269 T HN -0.268 nan 8.240 nan 0.000 0.467 270 P HA 0.336 nan 4.420 nan 0.000 0.275 270 P C -0.836 176.466 177.300 0.003 0.000 1.228 270 P CA -0.201 62.924 63.100 0.042 0.000 0.786 270 P CB 0.526 32.239 31.700 0.022 0.000 0.927 271 D N 1.008 121.391 120.400 -0.027 0.000 2.440 271 D HA 0.117 4.757 4.640 -0.000 0.000 0.258 271 D C 1.170 177.418 176.300 -0.086 0.000 1.092 271 D CA -0.809 53.164 54.000 -0.045 0.000 1.016 271 D CB 0.364 41.150 40.800 -0.023 0.000 1.141 271 D HN 0.204 nan 8.370 nan 0.000 0.552 272 L N 0.191 121.361 121.223 -0.087 0.000 2.017 272 L HA 0.029 4.369 4.340 -0.000 0.000 0.208 272 L C 2.153 178.968 176.870 -0.092 0.000 1.073 272 L CA 2.207 56.984 54.840 -0.106 0.000 0.745 272 L CB -0.748 41.260 42.059 -0.085 0.000 0.894 272 L HN 0.624 nan 8.230 nan 0.000 0.432 273 G N -1.077 107.682 108.800 -0.069 0.000 2.432 273 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 273 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 273 G C 1.437 176.293 174.900 -0.073 0.000 1.135 273 G CA 0.584 45.647 45.100 -0.063 0.000 0.767 273 G HN 0.577 nan 8.290 nan 0.000 0.550 274 G N 0.902 109.656 108.800 -0.078 0.000 2.404 274 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.215 274 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.215 274 G C 1.778 176.609 174.900 -0.115 0.000 1.174 274 G CA 0.672 45.719 45.100 -0.089 0.000 0.780 274 G HN 0.414 nan 8.290 nan 0.000 0.537 275 L N 0.115 121.261 121.223 -0.129 0.000 2.093 275 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 275 L C 2.733 179.526 176.870 -0.128 0.000 1.085 275 L CA 1.206 55.957 54.840 -0.149 0.000 0.755 275 L CB -0.389 41.559 42.059 -0.185 0.000 0.904 275 L HN 0.345 nan 8.230 nan 0.000 0.435 276 E N 0.533 120.667 120.200 -0.110 0.000 2.085 276 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 276 E C 2.269 178.815 176.600 -0.089 0.000 0.994 276 E CA 1.833 58.178 56.400 -0.091 0.000 0.801 276 E CB 0.086 29.740 29.700 -0.076 0.000 0.743 276 E HN 0.520 nan 8.360 nan 0.000 0.453 277 S N -0.340 115.304 115.700 -0.092 0.000 2.402 277 S HA -0.089 4.381 4.470 -0.000 0.000 0.229 277 S C 2.101 176.633 174.600 -0.113 0.000 1.021 277 S CA 1.055 59.199 58.200 -0.093 0.000 0.974 277 S CB -0.312 62.837 63.200 -0.085 0.000 0.800 277 S HN 0.147 nan 8.310 nan 0.000 0.484 278 V N 2.229 122.062 119.914 -0.135 0.000 2.343 278 V HA -0.151 3.969 4.120 -0.000 0.000 0.247 278 V C 2.669 178.679 176.094 -0.140 0.000 1.051 278 V CA 2.244 64.446 62.300 -0.165 0.000 1.036 278 V CB -0.807 30.894 31.823 -0.203 0.000 0.654 278 V HN 0.482 nan 8.190 nan 0.000 0.451 279 M N -0.329 119.201 119.600 -0.116 0.000 2.117 279 M HA -0.229 4.251 4.480 -0.000 0.000 0.262 279 M C 2.321 178.573 176.300 -0.080 0.000 1.065 279 M CA 2.077 57.323 55.300 -0.090 0.000 1.114 279 M CB -0.511 32.044 32.600 -0.076 0.000 1.361 279 M HN 0.234 nan 8.290 nan 0.000 0.408 280 K N 0.755 121.105 120.400 -0.083 0.000 2.026 280 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 280 K C 2.063 178.608 176.600 -0.091 0.000 1.048 280 K CA 1.715 57.956 56.287 -0.077 0.000 0.929 280 K CB -0.023 32.432 32.500 -0.075 0.000 0.713 280 K HN -0.081 nan 8.250 nan 0.000 0.439 281 K N 0.670 121.006 120.400 -0.106 0.000 2.057 281 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 281 K C 1.771 178.303 176.600 -0.112 0.000 1.049 281 K CA 1.637 57.851 56.287 -0.122 0.000 0.931 281 K CB -0.544 31.878 32.500 -0.130 0.000 0.714 281 K HN 0.273 nan 8.250 nan 0.000 0.440 282 A N 0.805 123.564 122.820 -0.101 0.000 1.933 282 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 282 A C 1.972 179.534 177.584 -0.036 0.000 1.175 282 A CA 1.876 53.870 52.037 -0.072 0.000 0.628 282 A CB -0.470 18.483 19.000 -0.078 0.000 0.814 282 A HN 0.387 nan 8.150 nan 0.000 0.444 283 K N -0.553 119.822 120.400 -0.041 0.000 2.209 283 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 283 K C 2.096 178.687 176.600 -0.015 0.000 1.048 283 K CA 1.679 57.954 56.287 -0.019 0.000 0.940 283 K CB -0.295 32.190 32.500 -0.025 0.000 0.729 283 K HN 0.749 nan 8.250 nan 0.000 0.451 284 T N -1.548 112.970 114.554 -0.060 0.000 3.055 284 T HA -0.022 4.328 4.350 -0.000 0.000 0.265 284 T C 1.743 176.441 174.700 -0.005 0.000 1.111 284 T CA 0.729 62.770 62.100 -0.098 0.000 1.118 284 T CB -0.007 68.704 68.868 -0.262 0.000 0.909 284 T HN 0.062 nan 8.240 nan 0.000 0.501 285 M N -0.350 119.278 119.600 0.046 0.000 2.466 285 M HA 0.421 4.901 4.480 -0.000 0.000 0.265 285 M C 0.123 176.518 176.300 0.158 0.000 1.122 285 M CA 0.425 55.834 55.300 0.181 0.000 1.157 285 M CB 0.539 33.219 32.600 0.134 0.000 1.352 285 M HN 0.193 nan 8.290 nan 0.000 0.464 286 L N 0.318 121.603 121.223 0.104 0.000 2.492 286 L HA 0.361 4.700 4.340 -0.000 0.000 0.259 286 L C -2.389 174.534 176.870 0.089 0.000 1.229 286 L CA -1.392 53.513 54.840 0.109 0.000 0.903 286 L CB 1.041 43.158 42.059 0.098 0.000 1.114 286 L HN -0.198 nan 8.230 nan 0.000 0.494 287 P HA -0.160 nan 4.420 nan 0.000 0.216 287 P C 1.436 178.782 177.300 0.076 0.000 1.150 287 P CA 1.790 64.934 63.100 0.074 0.000 0.843 287 P CB 0.274 32.020 31.700 0.076 0.000 0.787 288 A N -0.787 122.100 122.820 0.110 0.000 2.125 288 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 288 A C 2.138 179.747 177.584 0.041 0.000 1.156 288 A CA 0.920 53.009 52.037 0.086 0.000 0.671 288 A CB -1.696 17.362 19.000 0.097 0.000 0.794 288 A HN 0.197 nan 8.150 nan 0.000 0.459 289 I N 0.419 121.012 120.570 0.038 0.000 2.530 289 I HA -0.358 3.812 4.170 -0.000 0.000 0.257 289 I C 2.708 178.838 176.117 0.021 0.000 1.179 289 I CA 1.759 63.073 61.300 0.024 0.000 1.440 289 I CB -0.197 37.814 38.000 0.017 0.000 1.087 289 I HN 0.716 nan 8.210 nan 0.000 0.440 290 Q N 0.020 119.833 119.800 0.022 0.000 2.234 290 Q HA -0.227 4.113 4.340 -0.000 0.000 0.206 290 Q C 1.080 177.093 176.000 0.023 0.000 0.980 290 Q CA 1.759 57.572 55.803 0.017 0.000 0.869 290 Q CB -0.426 28.321 28.738 0.015 0.000 0.912 290 Q HN 0.461 nan 8.270 nan 0.000 0.436 291 N N -0.197 118.520 118.700 0.028 0.000 2.322 291 N HA 0.187 4.927 4.740 -0.000 0.000 0.194 291 N C -0.263 175.270 175.510 0.039 0.000 1.126 291 N CA 0.317 53.385 53.050 0.030 0.000 0.845 291 N CB 0.303 38.807 38.487 0.029 0.000 0.976 291 N HN 0.361 nan 8.380 nan 0.000 0.475 292 M N 0.850 120.477 119.600 0.045 0.000 2.277 292 M HA 0.159 4.639 4.480 -0.000 0.000 0.350 292 M C 0.604 176.961 176.300 0.095 0.000 1.180 292 M CA -0.475 54.868 55.300 0.071 0.000 1.103 292 M CB 1.711 34.352 32.600 0.067 0.000 1.577 292 M HN -0.135 nan 8.290 nan 0.000 0.459 293 K N 2.594 123.079 120.400 0.142 0.000 2.368 293 K HA 0.292 4.612 4.320 -0.000 0.000 0.282 293 K C -1.089 175.635 176.600 0.208 0.000 1.035 293 K CA -0.402 55.988 56.287 0.172 0.000 0.973 293 K CB 0.651 33.268 32.500 0.196 0.000 0.957 293 K HN 0.514 nan 8.250 nan 0.000 0.474 294 V N 4.240 124.253 119.914 0.164 0.000 2.686 294 V HA -0.014 4.106 4.120 -0.000 0.000 0.295 294 V C 0.761 176.972 176.094 0.195 0.000 1.055 294 V CA -0.019 62.369 62.300 0.147 0.000 1.050 294 V CB 1.254 33.154 31.823 0.127 0.000 0.984 294 V HN 1.053 nan 8.190 nan 0.000 0.482 295 D N 3.123 123.598 120.400 0.125 0.000 3.032 295 D HA 0.205 4.845 4.640 -0.000 0.000 0.280 295 D C 0.774 177.139 176.300 0.109 0.000 1.381 295 D CA 0.572 54.635 54.000 0.105 0.000 1.068 295 D CB 0.683 41.352 40.800 -0.218 0.000 1.148 295 D HN 0.524 nan 8.370 nan 0.000 0.401 296 R N -1.369 119.198 120.500 0.112 0.000 2.855 296 R HA 0.550 4.890 4.340 -0.000 0.000 0.266 296 R C -1.335 175.111 176.300 0.243 0.000 1.034 296 R CA -0.872 55.267 56.100 0.065 0.000 0.944 296 R CB 2.127 32.462 30.300 0.059 0.000 1.219 296 R HN 0.183 nan 8.270 nan 0.000 0.474 297 F N -0.887 119.219 119.950 0.260 0.000 2.608 297 F HA 0.767 5.294 4.527 -0.000 0.000 0.309 297 F C -1.261 174.698 175.800 0.265 0.000 1.103 297 F CA -1.090 56.978 58.000 0.113 0.000 0.954 297 F CB 0.918 39.910 39.000 -0.013 0.000 1.267 297 F HN 0.722 nan 8.300 nan 0.000 0.444 298 W N 1.707 123.098 121.300 0.151 0.000 2.923 298 W HA 0.950 5.610 4.660 -0.000 0.000 0.373 298 W C -1.952 174.618 176.519 0.085 0.000 1.205 298 W CA -1.534 55.858 57.345 0.077 0.000 1.180 298 W CB 1.090 30.545 29.460 -0.007 0.000 1.477 298 W HN 0.987 nan 8.180 nan 0.000 0.581 299 A N 0.612 123.608 122.820 0.294 0.000 2.609 299 A HA 0.954 5.274 4.320 -0.000 0.000 0.291 299 A C -0.747 176.985 177.584 0.247 0.000 1.096 299 A CA -0.320 51.814 52.037 0.161 0.000 0.684 299 A CB 1.215 20.265 19.000 0.085 0.000 1.282 299 A HN 1.929 nan 8.150 nan 0.000 0.412 300 G N -0.738 108.162 108.800 0.166 0.000 2.708 300 G HA2 0.592 4.552 3.960 -0.000 0.000 0.289 300 G HA3 0.592 4.552 3.960 -0.000 0.000 0.289 300 G C -1.665 173.267 174.900 0.052 0.000 1.416 300 G CA -0.674 44.513 45.100 0.145 0.000 0.829 300 G HN 0.754 nan 8.290 nan 0.000 0.480 301 L N 1.360 122.593 121.223 0.018 0.000 2.295 301 L HA 0.455 4.795 4.340 -0.000 0.000 0.281 301 L C 0.423 177.210 176.870 -0.140 0.000 1.018 301 L CA -0.713 54.060 54.840 -0.111 0.000 0.841 301 L CB 1.337 43.269 42.059 -0.212 0.000 1.218 301 L HN 0.364 nan 8.230 nan 0.000 0.424 302 R N 4.438 124.851 120.500 -0.145 0.000 2.442 302 R HA 0.181 4.521 4.340 -0.000 0.000 0.291 302 R C -2.167 174.124 176.300 -0.015 0.000 1.069 302 R CA -1.450 54.566 56.100 -0.141 0.000 1.022 302 R CB 0.426 30.470 30.300 -0.426 0.000 0.976 302 R HN 0.319 nan 8.270 nan 0.000 0.443 303 P HA 0.060 nan 4.420 nan 0.000 0.256 303 P C -0.226 177.297 177.300 0.371 0.000 1.689 303 P CA -0.213 62.980 63.100 0.155 0.000 1.124 303 P CB 0.710 32.482 31.700 0.119 0.000 1.766 304 G N 3.128 112.109 108.800 0.301 0.000 2.378 304 G HA2 0.398 4.358 3.960 -0.000 0.000 0.255 304 G HA3 0.398 4.358 3.960 -0.000 0.000 0.255 304 G C 0.325 175.217 174.900 -0.013 0.000 1.270 304 G CA -0.030 45.138 45.100 0.113 0.000 0.876 304 G HN 0.473 nan 8.290 nan 0.000 0.521 305 T N -0.325 114.123 114.554 -0.176 0.000 2.938 305 T HA 0.406 4.756 4.350 -0.000 0.000 0.285 305 T C 1.267 175.801 174.700 -0.276 0.000 1.028 305 T CA -0.882 61.038 62.100 -0.300 0.000 1.005 305 T CB 2.043 70.638 68.868 -0.455 0.000 1.157 305 T HN 0.367 nan 8.240 nan 0.000 0.550 306 K N 0.336 120.593 120.400 -0.238 0.000 2.103 306 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 306 K C 1.032 177.519 176.600 -0.189 0.000 1.048 306 K CA 1.998 58.175 56.287 -0.184 0.000 0.930 306 K CB -0.180 32.236 32.500 -0.141 0.000 0.716 306 K HN 0.805 nan 8.250 nan 0.000 0.444 307 D N -2.083 118.187 120.400 -0.218 0.000 2.433 307 D HA 0.095 4.735 4.640 -0.000 0.000 0.211 307 D C 0.883 177.043 176.300 -0.233 0.000 1.114 307 D CA 0.433 54.312 54.000 -0.202 0.000 0.837 307 D CB 0.582 41.273 40.800 -0.180 0.000 0.984 307 D HN 0.189 nan 8.370 nan 0.000 0.505 308 G N 0.224 108.849 108.800 -0.293 0.000 2.159 308 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.256 308 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.256 308 G C -0.034 174.749 174.900 -0.196 0.000 0.977 308 G CA 0.176 45.095 45.100 -0.302 0.000 0.652 308 G HN 0.341 nan 8.290 nan 0.000 0.531 309 K N 0.592 120.809 120.400 -0.304 0.000 2.208 309 K HA 0.608 4.928 4.320 -0.000 0.000 0.247 309 K C -2.520 173.839 176.600 -0.403 0.000 0.953 309 K CA -2.332 53.730 56.287 -0.375 0.000 0.837 309 K CB 2.260 34.446 32.500 -0.524 0.000 1.131 309 K HN 0.096 nan 8.250 nan 0.000 0.431 310 P HA 0.151 nan 4.420 nan 0.000 0.274 310 P C -0.843 176.265 177.300 -0.321 0.000 1.237 310 P CA -0.178 62.734 63.100 -0.314 0.000 0.793 310 P CB 0.249 31.633 31.700 -0.526 0.000 0.977 311 Y N 1.116 121.503 120.300 0.145 0.000 2.367 311 Y HA 0.449 4.999 4.550 -0.000 0.000 0.342 311 Y C 0.695 176.744 175.900 0.248 0.000 0.979 311 Y CA -0.380 57.840 58.100 0.199 0.000 1.161 311 Y CB 0.429 39.054 38.460 0.275 0.000 1.155 311 Y HN 0.044 nan 8.280 nan 0.000 0.503 312 I N 3.870 124.626 120.570 0.310 0.000 2.542 312 I HA 0.701 4.871 4.170 -0.000 0.000 0.278 312 I C 0.198 176.465 176.117 0.251 0.000 1.069 312 I CA -0.293 61.146 61.300 0.231 0.000 1.100 312 I CB 1.313 39.310 38.000 -0.004 0.000 1.204 312 I HN 0.806 nan 8.210 nan 0.000 0.470 313 G N 4.607 113.573 108.800 0.276 0.000 2.317 313 G HA2 0.299 4.259 3.960 -0.000 0.000 0.293 313 G HA3 0.299 4.259 3.960 -0.000 0.000 0.293 313 G C -1.493 173.564 174.900 0.261 0.000 1.287 313 G CA -1.127 44.111 45.100 0.231 0.000 0.850 313 G HN 0.385 nan 8.290 nan 0.000 0.515 314 R N 0.234 120.858 120.500 0.208 0.000 2.490 314 R HA 0.338 4.678 4.340 -0.000 0.000 0.278 314 R C 0.205 176.688 176.300 0.306 0.000 1.069 314 R CA -0.797 55.435 56.100 0.221 0.000 1.080 314 R CB 0.681 31.072 30.300 0.152 0.000 1.030 314 R HN 0.606 nan 8.270 nan 0.000 0.491 315 H N 4.193 123.434 119.070 0.286 0.000 3.070 315 H HA -0.014 4.542 4.556 -0.000 0.000 0.313 315 H C -1.604 173.818 175.328 0.156 0.000 0.997 315 H CA -1.244 54.981 56.048 0.295 0.000 1.438 315 H CB 1.111 31.051 29.762 0.297 0.000 1.455 315 H HN 0.361 nan 8.280 nan 0.000 0.575 316 P HA -0.141 nan 4.420 nan 0.000 0.217 316 P C 0.303 177.695 177.300 0.154 0.000 1.148 316 P CA 1.555 64.681 63.100 0.044 0.000 0.828 316 P CB 0.282 31.945 31.700 -0.062 0.000 0.783 317 E N -1.874 118.529 120.200 0.339 0.000 2.548 317 E HA 0.103 4.453 4.350 -0.000 0.000 0.206 317 E C -0.257 176.481 176.600 0.230 0.000 1.005 317 E CA -0.020 56.545 56.400 0.275 0.000 0.951 317 E CB 0.288 30.144 29.700 0.261 0.000 1.035 317 E HN 0.029 nan 8.360 nan 0.000 0.470 318 D N -0.255 120.297 120.400 0.253 0.000 2.333 318 D HA -0.020 4.620 4.640 -0.000 0.000 0.225 318 D C 0.430 176.806 176.300 0.126 0.000 1.345 318 D CA -0.032 54.032 54.000 0.105 0.000 0.971 318 D CB 0.693 41.448 40.800 -0.075 0.000 1.451 318 D HN -0.011 nan 8.370 nan 0.000 0.561 319 S N 2.663 118.434 115.700 0.118 0.000 2.555 319 S HA -0.058 4.412 4.470 -0.000 0.000 0.230 319 S C 1.533 176.220 174.600 0.145 0.000 0.978 319 S CA 0.323 58.594 58.200 0.119 0.000 0.934 319 S CB 0.019 63.284 63.200 0.107 0.000 0.766 319 S HN 0.441 nan 8.310 nan 0.000 0.533 320 R N 0.386 120.983 120.500 0.161 0.000 2.189 320 R HA 0.298 4.638 4.340 -0.000 0.000 0.218 320 R C 0.152 176.535 176.300 0.138 0.000 1.074 320 R CA 0.625 56.877 56.100 0.254 0.000 0.991 320 R CB -0.190 30.175 30.300 0.109 0.000 0.883 320 R HN 0.465 nan 8.270 nan 0.000 0.457 321 I N 1.728 122.312 120.570 0.023 0.000 2.354 321 I HA 0.264 4.434 4.170 -0.000 0.000 0.292 321 I C -0.842 175.198 176.117 -0.129 0.000 0.989 321 I CA -0.788 60.440 61.300 -0.120 0.000 1.188 321 I CB 1.458 39.353 38.000 -0.175 0.000 1.342 321 I HN -0.132 nan 8.210 nan 0.000 0.457 322 L N 6.284 127.329 121.223 -0.297 0.000 2.371 322 L HA 0.612 4.952 4.340 -0.000 0.000 0.262 322 L C -0.953 175.650 176.870 -0.444 0.000 1.006 322 L CA -0.280 54.448 54.840 -0.187 0.000 0.818 322 L CB 1.853 43.874 42.059 -0.063 0.000 1.354 322 L HN 0.276 nan 8.230 nan 0.000 0.415 323 F N 0.509 120.481 119.950 0.036 0.000 2.546 323 F HA 0.822 5.349 4.527 -0.000 0.000 0.320 323 F C 0.026 175.935 175.800 0.182 0.000 1.076 323 F CA -0.850 57.192 58.000 0.070 0.000 0.928 323 F CB 2.217 41.257 39.000 0.066 0.000 1.189 323 F HN 0.393 nan 8.300 nan 0.000 0.465 324 A N 2.000 125.055 122.820 0.391 0.000 2.872 324 A HA 0.830 5.150 4.320 -0.000 0.000 0.305 324 A C -1.223 176.604 177.584 0.404 0.000 1.171 324 A CA -0.171 52.086 52.037 0.366 0.000 0.782 324 A CB 0.293 19.428 19.000 0.225 0.000 1.329 324 A HN 1.238 nan 8.150 nan 0.000 0.432 325 A N 0.072 123.226 122.820 0.557 0.000 2.589 325 A HA 0.848 5.168 4.320 -0.000 0.000 0.296 325 A C 0.481 178.470 177.584 0.676 0.000 1.062 325 A CA -0.016 52.342 52.037 0.535 0.000 0.686 325 A CB 0.740 20.005 19.000 0.441 0.000 1.282 325 A HN 2.452 nan 8.150 nan 0.000 0.404 326 G N 1.075 110.236 108.800 0.601 0.000 2.173 326 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.174 326 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.174 326 G C -0.215 174.903 174.900 0.365 0.000 1.025 326 G CA 0.080 45.498 45.100 0.531 0.000 0.706 326 G HN 1.127 nan 8.290 nan 0.000 0.499 327 H N -0.130 119.064 119.070 0.207 0.000 2.934 327 H HA 0.314 4.870 4.556 -0.000 0.000 0.273 327 H C 1.069 176.547 175.328 0.250 0.000 1.121 327 H CA -0.419 55.756 56.048 0.212 0.000 1.451 327 H CB 0.862 30.721 29.762 0.161 0.000 1.469 327 H HN 0.177 nan 8.280 nan 0.000 0.476 328 F N 3.623 123.694 119.950 0.202 0.000 2.039 328 F HA -0.078 4.449 4.527 -0.000 0.000 0.294 328 F C 1.432 177.311 175.800 0.133 0.000 1.130 328 F CA 1.457 59.539 58.000 0.137 0.000 1.189 328 F CB 0.324 39.391 39.000 0.110 0.000 0.983 328 F HN 0.298 nan 8.300 nan 0.000 0.471 329 R N -0.239 120.347 120.500 0.144 0.000 2.600 329 R HA 0.174 4.514 4.340 -0.000 0.000 0.392 329 R C -0.159 176.198 176.300 0.096 0.000 1.032 329 R CA 0.507 56.620 56.100 0.022 0.000 1.139 329 R CB -0.130 30.198 30.300 0.046 0.000 1.400 329 R HN 0.353 nan 8.270 nan 0.000 0.566 330 N N -1.574 117.221 118.700 0.158 0.000 2.217 330 N HA 0.022 4.762 4.740 -0.000 0.000 0.239 330 N C 0.983 176.610 175.510 0.196 0.000 1.330 330 N CA -0.033 53.101 53.050 0.140 0.000 0.838 330 N CB 0.293 38.849 38.487 0.115 0.000 1.287 330 N HN 0.061 nan 8.380 nan 0.000 0.498 331 G N 0.723 109.652 108.800 0.215 0.000 2.484 331 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.218 331 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.218 331 G C 1.119 176.090 174.900 0.118 0.000 1.130 331 G CA 0.588 45.799 45.100 0.185 0.000 0.784 331 G HN 0.209 nan 8.290 nan 0.000 0.543 332 I N 0.706 121.340 120.570 0.107 0.000 2.193 332 I HA -0.025 4.145 4.170 -0.000 0.000 0.240 332 I C 2.590 178.823 176.117 0.193 0.000 1.084 332 I CA 0.473 61.850 61.300 0.129 0.000 1.365 332 I CB -1.414 36.629 38.000 0.071 0.000 1.064 332 I HN 0.180 nan 8.210 nan 0.000 0.410 333 L N 1.291 122.576 121.223 0.103 0.000 2.013 333 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 333 L C 2.059 179.018 176.870 0.148 0.000 1.073 333 L CA 2.029 56.924 54.840 0.092 0.000 0.753 333 L CB -0.701 41.356 42.059 -0.002 0.000 0.890 333 L HN 0.178 nan 8.230 nan 0.000 0.432 334 L N -0.678 120.613 121.223 0.113 0.000 2.591 334 L HA 0.141 4.481 4.340 -0.000 0.000 0.228 334 L C 2.417 179.333 176.870 0.077 0.000 1.133 334 L CA 0.324 55.194 54.840 0.049 0.000 0.880 334 L CB -0.760 41.406 42.059 0.179 0.000 1.033 334 L HN 0.370 nan 8.230 nan 0.000 0.450 335 A N 1.444 124.332 122.820 0.113 0.000 1.858 335 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 335 A C -0.090 177.510 177.584 0.027 0.000 1.190 335 A CA 1.480 53.559 52.037 0.070 0.000 0.617 335 A CB -1.571 17.504 19.000 0.124 0.000 0.827 335 A HN 0.254 nan 8.150 nan 0.000 0.443 336 P HA -0.133 nan 4.420 nan 0.000 0.215 336 P C 1.712 178.894 177.300 -0.197 0.000 1.157 336 P CA 2.096 65.187 63.100 -0.014 0.000 0.868 336 P CB -0.134 31.445 31.700 -0.202 0.000 0.788 337 A N -1.205 121.447 122.820 -0.279 0.000 1.929 337 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 337 A C 2.222 179.787 177.584 -0.031 0.000 1.176 337 A CA 2.100 53.929 52.037 -0.347 0.000 0.628 337 A CB -1.816 16.656 19.000 -0.880 0.000 0.816 337 A HN 0.143 nan 8.150 nan 0.000 0.444 338 T N -0.173 114.419 114.554 0.065 0.000 2.746 338 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 338 T C 1.958 176.710 174.700 0.086 0.000 1.039 338 T CA 1.488 63.711 62.100 0.205 0.000 1.142 338 T CB -0.567 68.456 68.868 0.259 0.000 0.866 338 T HN 0.567 nan 8.240 nan 0.000 0.444 339 G N 0.857 109.656 108.800 -0.002 0.000 2.408 339 G HA2 0.008 3.968 3.960 -0.000 0.000 0.217 339 G HA3 0.008 3.968 3.960 -0.000 0.000 0.217 339 G C 1.779 176.572 174.900 -0.179 0.000 1.150 339 G CA 0.834 45.936 45.100 0.003 0.000 0.776 339 G HN 0.574 nan 8.290 nan 0.000 0.542 340 A N 0.257 122.814 122.820 -0.438 0.000 1.929 340 A HA 0.184 4.504 4.320 -0.000 0.000 0.216 340 A C 2.292 179.834 177.584 -0.070 0.000 1.176 340 A CA 1.439 53.223 52.037 -0.422 0.000 0.628 340 A CB -0.344 18.398 19.000 -0.431 0.000 0.816 340 A HN 0.399 nan 8.150 nan 0.000 0.444 341 L N -0.261 120.999 121.223 0.062 0.000 2.093 341 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 341 L C 2.012 178.944 176.870 0.103 0.000 1.085 341 L CA 1.522 56.460 54.840 0.163 0.000 0.755 341 L CB -0.317 41.918 42.059 0.294 0.000 0.904 341 L HN 0.307 nan 8.230 nan 0.000 0.435 342 I N -1.202 119.412 120.570 0.074 0.000 2.286 342 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 342 I C 2.625 178.751 176.117 0.014 0.000 1.104 342 I CA 1.497 62.827 61.300 0.050 0.000 1.397 342 I CB -1.207 36.822 38.000 0.049 0.000 1.072 342 I HN 0.359 nan 8.210 nan 0.000 0.417 343 S N 0.628 116.338 115.700 0.017 0.000 2.368 343 S HA -0.188 4.282 4.470 -0.000 0.000 0.224 343 S C 1.657 176.261 174.600 0.008 0.000 1.029 343 S CA 1.561 59.770 58.200 0.016 0.000 0.988 343 S CB -0.118 63.114 63.200 0.053 0.000 0.838 343 S HN 0.339 nan 8.310 nan 0.000 0.462 344 D N 1.214 121.625 120.400 0.018 0.000 2.117 344 D HA -0.040 4.600 4.640 -0.000 0.000 0.197 344 D C 1.947 178.259 176.300 0.019 0.000 0.987 344 D CA 0.910 54.927 54.000 0.029 0.000 0.829 344 D CB -0.414 40.419 40.800 0.056 0.000 0.961 344 D HN 0.376 nan 8.370 nan 0.000 0.460 345 L N 0.293 121.527 121.223 0.017 0.000 2.017 345 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 345 L C 2.491 179.318 176.870 -0.073 0.000 1.073 345 L CA 0.745 55.583 54.840 -0.003 0.000 0.745 345 L CB -0.275 41.792 42.059 0.014 0.000 0.894 345 L HN 0.033 nan 8.230 nan 0.000 0.432 346 I N -0.761 119.731 120.570 -0.131 0.000 2.286 346 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 346 I C 2.190 178.231 176.117 -0.126 0.000 1.115 346 I CA 1.113 62.239 61.300 -0.289 0.000 1.392 346 I CB -0.145 37.699 38.000 -0.261 0.000 1.065 346 I HN 0.309 nan 8.210 nan 0.000 0.418 347 M N 0.090 119.670 119.600 -0.033 0.000 2.659 347 M HA 0.012 4.492 4.480 -0.000 0.000 0.243 347 M C 0.329 176.643 176.300 0.023 0.000 1.111 347 M CA 0.547 55.857 55.300 0.017 0.000 1.070 347 M CB -1.027 31.587 32.600 0.023 0.000 1.525 347 M HN 0.270 nan 8.290 nan 0.000 0.517 348 N N 1.318 120.024 118.700 0.010 0.000 2.725 348 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 348 N C -0.368 175.156 175.510 0.024 0.000 1.103 348 N CA 0.779 53.842 53.050 0.022 0.000 0.707 348 N CB -1.200 37.308 38.487 0.035 0.000 1.043 348 N HN 0.493 nan 8.380 nan 0.000 0.553 349 K N 0.932 121.347 120.400 0.024 0.000 2.107 349 K HA 0.182 4.501 4.320 -0.000 0.000 0.251 349 K C 0.690 177.305 176.600 0.026 0.000 1.012 349 K CA -0.439 55.864 56.287 0.026 0.000 0.920 349 K CB 1.008 33.525 32.500 0.029 0.000 1.033 349 K HN 0.157 nan 8.250 nan 0.000 0.478 350 E N 1.532 121.744 120.200 0.020 0.000 2.384 350 E HA 0.092 4.442 4.350 -0.000 0.000 0.266 350 E C -0.747 175.863 176.600 0.018 0.000 1.012 350 E CA -0.504 55.903 56.400 0.012 0.000 0.901 350 E CB 0.714 30.413 29.700 -0.001 0.000 0.967 350 E HN 0.360 nan 8.360 nan 0.000 0.435 351 V N 1.459 121.384 119.914 0.018 0.000 3.074 351 V HA 0.411 4.531 4.120 -0.000 0.000 0.314 351 V C -0.298 175.774 176.094 -0.037 0.000 1.117 351 V CA -1.217 61.103 62.300 0.033 0.000 1.014 351 V CB 1.667 33.549 31.823 0.098 0.000 1.057 351 V HN 0.796 nan 8.190 nan 0.000 0.438 352 N N 1.471 120.111 118.700 -0.099 0.000 2.429 352 N HA 0.090 4.830 4.740 -0.000 0.000 0.271 352 N C 0.948 176.346 175.510 -0.187 0.000 1.272 352 N CA 0.171 53.018 53.050 -0.338 0.000 0.921 352 N CB 0.633 38.528 38.487 -0.985 0.000 1.128 352 N HN 0.808 nan 8.380 nan 0.000 0.481 353 Q N 1.707 121.408 119.800 -0.163 0.000 2.224 353 Q HA -0.149 4.191 4.340 -0.000 0.000 0.203 353 Q C 0.596 176.565 176.000 -0.053 0.000 0.970 353 Q CA 0.995 56.756 55.803 -0.070 0.000 0.865 353 Q CB 0.244 28.942 28.738 -0.067 0.000 0.922 353 Q HN 0.712 nan 8.270 nan 0.000 0.445 354 D N -0.455 119.857 120.400 -0.146 0.000 2.117 354 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 354 D C 1.512 177.844 176.300 0.054 0.000 0.982 354 D CA 0.861 54.813 54.000 -0.080 0.000 0.828 354 D CB -0.096 40.624 40.800 -0.133 0.000 0.967 354 D HN 0.354 nan 8.370 nan 0.000 0.464 355 W N 0.872 122.138 121.300 -0.056 0.000 2.381 355 W HA 0.007 4.667 4.660 -0.000 0.000 0.301 355 W C 2.232 178.678 176.519 -0.122 0.000 1.205 355 W CA -0.260 57.001 57.345 -0.139 0.000 1.285 355 W CB -1.376 28.098 29.460 0.024 0.000 1.133 355 W HN 0.012 nan 8.180 nan 0.000 0.521 356 L N 0.015 121.364 121.223 0.210 0.000 2.042 356 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 356 L C 2.737 179.652 176.870 0.075 0.000 1.076 356 L CA 2.134 57.066 54.840 0.153 0.000 0.749 356 L CB -1.269 40.864 42.059 0.124 0.000 0.893 356 L HN 0.086 nan 8.230 nan 0.000 0.432 357 H N -0.793 118.254 119.070 -0.038 0.000 2.357 357 H HA -0.077 4.479 4.556 -0.000 0.000 0.301 357 H C 1.957 177.186 175.328 -0.165 0.000 1.082 357 H CA 1.388 57.392 56.048 -0.074 0.000 1.342 357 H CB 0.277 29.995 29.762 -0.074 0.000 1.389 357 H HN 0.421 nan 8.280 nan 0.000 0.511 358 A N 0.412 123.085 122.820 -0.245 0.000 1.933 358 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 358 A C 1.731 178.894 177.584 -0.702 0.000 1.175 358 A CA 1.311 53.000 52.037 -0.579 0.000 0.628 358 A CB -0.931 17.494 19.000 -0.958 0.000 0.814 358 A HN 0.417 nan 8.150 nan 0.000 0.444 359 F N 0.302 120.155 119.950 -0.161 0.000 2.647 359 F HA 0.193 4.720 4.527 -0.000 0.000 0.300 359 F C 1.064 176.843 175.800 -0.034 0.000 1.106 359 F CA -0.664 57.238 58.000 -0.163 0.000 1.313 359 F CB 0.149 39.029 39.000 -0.199 0.000 1.007 359 F HN 0.160 nan 8.300 nan 0.000 0.536 360 R N -0.015 120.505 120.500 0.034 0.000 2.694 360 R HA 0.146 4.486 4.340 -0.000 0.000 0.268 360 R C 0.642 177.016 176.300 0.124 0.000 1.061 360 R CA -0.363 55.770 56.100 0.055 0.000 1.133 360 R CB 0.601 30.855 30.300 -0.077 0.000 1.020 360 R HN 0.075 nan 8.270 nan 0.000 0.475 361 I N 0.441 121.068 120.570 0.095 0.000 2.353 361 I HA -0.144 4.026 4.170 -0.000 0.000 0.248 361 I C 0.692 176.728 176.117 -0.135 0.000 1.119 361 I CA 1.444 62.736 61.300 -0.014 0.000 1.417 361 I CB -0.452 37.509 38.000 -0.064 0.000 1.078 361 I HN 0.701 nan 8.210 nan 0.000 0.421 362 D N 1.840 122.183 120.400 -0.093 0.000 2.518 362 D HA 0.172 4.812 4.640 -0.000 0.000 0.230 362 D C -0.292 175.954 176.300 -0.090 0.000 1.138 362 D CA -0.216 53.718 54.000 -0.110 0.000 0.964 362 D CB 0.043 40.787 40.800 -0.093 0.000 1.011 362 D HN 0.065 nan 8.370 nan 0.000 0.517 363 R N 3.271 123.725 120.500 -0.076 0.000 2.265 363 R HA 0.474 4.814 4.340 -0.000 0.000 0.328 363 R C 0.251 176.510 176.300 -0.069 0.000 0.969 363 R CA -0.614 55.441 56.100 -0.075 0.000 0.832 363 R CB 1.493 31.758 30.300 -0.058 0.000 1.139 363 R HN 0.319 nan 8.270 nan 0.000 0.457 364 K N 0.000 120.363 120.400 -0.062 0.000 2.780 364 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 364 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 364 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 364 K HN 0.000 nan 8.250 nan 0.000 0.543