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 3gu3_1_A DATA FIRST_RESID 18 DATA SEQUENCE RDLYYNDDYV SFLVNTVWKI TKPVHIVDYG CGYGYLGLVL XPLLPEGSKY DATA SEQUENCE TGIDSGETLL AEARELFRLL PYDSEFLEGD ATEIELNDKY DIAICHAFLL DATA SEQUENCE HXTTPETXLQ KXIHSVKKGG KIICFEPHWI SNXASYLLDG EKQSEFIQLG DATA SEQUENCE VLQKLFESDT QRNGKDGNIG XKIPIYLSEL GVKNIECRVS DKVNFLDSNX DATA SEQUENCE HHNDKNDLYQ SLKEEGIAGD PGDKQQFVER LIARGLTYDN ALAQYEAELR DATA SEQUENCE FFKALHLHSS LVYAPNXKIT FGEIEC 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.568 176.300 0.447 0.000 0.893 18 R CA 0.000 56.501 56.100 0.668 0.000 0.921 18 R CB 0.000 30.622 30.300 0.537 0.000 0.687 19 D N 1.886 122.451 120.400 0.275 0.000 2.392 19 D HA -0.045 4.595 4.640 -0.000 0.000 0.228 19 D C 1.583 177.931 176.300 0.081 0.000 1.003 19 D CA 0.513 54.616 54.000 0.172 0.000 0.917 19 D CB 0.042 40.915 40.800 0.121 0.000 0.890 19 D HN 0.232 nan 8.370 nan 0.000 0.532 20 L N -1.477 119.764 121.223 0.030 0.000 2.513 20 L HA 0.208 4.548 4.340 -0.000 0.000 0.222 20 L C 0.830 177.399 176.870 -0.502 0.000 1.096 20 L CA 0.824 55.524 54.840 -0.233 0.000 0.857 20 L CB 0.052 41.910 42.059 -0.334 0.000 1.026 20 L HN -0.033 nan 8.230 nan 0.000 0.469 21 Y N -2.715 117.529 120.300 -0.094 0.000 2.483 21 Y HA 0.291 4.841 4.550 -0.000 0.000 0.258 21 Y C -0.375 175.156 175.900 -0.616 0.000 1.083 21 Y CA -0.512 57.350 58.100 -0.396 0.000 1.283 21 Y CB 0.347 38.503 38.460 -0.507 0.000 1.178 21 Y HN -0.114 nan 8.280 nan 0.000 0.515 22 Y N -0.333 120.150 120.300 0.306 0.000 2.492 22 Y HA 0.380 4.930 4.550 0.000 0.000 0.346 22 Y C -0.467 175.548 175.900 0.191 0.000 0.997 22 Y CA -2.023 56.239 58.100 0.271 0.000 1.025 22 Y CB 0.935 39.601 38.460 0.344 0.000 1.263 22 Y HN -0.212 nan 8.280 nan 0.000 0.454 23 N N 2.372 121.274 118.700 0.337 0.000 2.499 23 N HA 0.075 4.815 4.740 -0.000 0.000 0.281 23 N C 0.252 175.912 175.510 0.250 0.000 1.098 23 N CA -0.050 53.138 53.050 0.231 0.000 0.979 23 N CB 1.276 39.871 38.487 0.181 0.000 1.121 23 N HN 0.782 nan 8.380 nan 0.000 0.466 24 D N 1.043 121.543 120.400 0.166 0.000 2.104 24 D HA -0.196 4.444 4.640 -0.000 0.000 0.194 24 D C 1.066 177.429 176.300 0.105 0.000 0.994 24 D CA 1.499 55.571 54.000 0.119 0.000 0.830 24 D CB 0.056 40.903 40.800 0.078 0.000 0.959 24 D HN 0.664 nan 8.370 nan 0.000 0.452 25 D N -0.123 120.341 120.400 0.106 0.000 2.178 25 D HA -0.222 4.418 4.640 -0.000 0.000 0.201 25 D C 2.121 178.492 176.300 0.118 0.000 0.980 25 D CA 0.837 54.889 54.000 0.087 0.000 0.842 25 D CB -1.100 39.739 40.800 0.065 0.000 0.948 25 D HN 0.383 nan 8.370 nan 0.000 0.472 26 Y N 1.208 121.553 120.300 0.074 0.000 2.242 26 Y HA -0.113 4.437 4.550 0.000 0.000 0.291 26 Y C 2.239 178.224 175.900 0.141 0.000 1.137 26 Y CA 1.181 59.351 58.100 0.117 0.000 1.181 26 Y CB 0.067 38.597 38.460 0.116 0.000 0.989 26 Y HN -0.125 nan 8.280 nan 0.000 0.527 27 V N -0.848 119.090 119.914 0.040 0.000 2.427 27 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 27 V C 2.534 178.513 176.094 -0.192 0.000 1.051 27 V CA 1.962 64.204 62.300 -0.097 0.000 1.048 27 V CB -0.921 30.906 31.823 0.007 0.000 0.666 27 V HN 0.474 nan 8.190 nan 0.000 0.456 28 S N -0.361 115.285 115.700 -0.090 0.000 2.402 28 S HA -0.188 4.282 4.470 -0.000 0.000 0.229 28 S C 1.897 176.419 174.600 -0.130 0.000 1.021 28 S CA 1.561 59.710 58.200 -0.085 0.000 0.974 28 S CB -0.439 62.750 63.200 -0.018 0.000 0.800 28 S HN 0.604 nan 8.310 nan 0.000 0.484 29 F N 2.185 121.949 119.950 -0.311 0.000 2.102 29 F HA 0.005 4.532 4.527 -0.000 0.000 0.298 29 F C 1.703 177.188 175.800 -0.524 0.000 1.105 29 F CA 1.474 59.260 58.000 -0.356 0.000 1.239 29 F CB -0.574 38.203 39.000 -0.372 0.000 0.991 29 F HN 0.194 nan 8.300 nan 0.000 0.474 30 L N -0.548 120.101 121.223 -0.957 0.000 2.046 30 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 30 L C 2.422 178.500 176.870 -1.319 0.000 1.077 30 L CA 1.116 55.049 54.840 -1.511 0.000 0.747 30 L CB -0.897 40.122 42.059 -1.734 0.000 0.896 30 L HN 0.044 nan 8.230 nan 0.000 0.432 31 V N 0.264 119.760 119.914 -0.697 0.000 2.307 31 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 31 V C 1.850 177.854 176.094 -0.151 0.000 1.045 31 V CA 2.365 64.548 62.300 -0.194 0.000 1.024 31 V CB -0.677 31.119 31.823 -0.044 0.000 0.651 31 V HN 0.507 nan 8.190 nan 0.000 0.449 32 N N -1.002 117.576 118.700 -0.204 0.000 2.368 32 N HA -0.059 4.681 4.740 -0.000 0.000 0.176 32 N C 1.669 177.076 175.510 -0.171 0.000 1.021 32 N CA 1.334 54.304 53.050 -0.132 0.000 0.888 32 N CB 0.023 38.464 38.487 -0.077 0.000 0.995 32 N HN 0.379 nan 8.380 nan 0.000 0.437 33 T N -0.654 113.708 114.554 -0.319 0.000 3.045 33 T HA 0.120 4.470 4.350 -0.000 0.000 0.239 33 T C 1.998 176.445 174.700 -0.422 0.000 1.008 33 T CA 0.279 62.184 62.100 -0.324 0.000 1.143 33 T CB 0.015 68.708 68.868 -0.291 0.000 0.894 33 T HN -0.097 nan 8.240 nan 0.000 0.451 34 V N 0.229 119.698 119.914 -0.741 0.000 2.331 34 V HA -0.024 4.096 4.120 -0.000 0.000 0.242 34 V C 2.095 178.032 176.094 -0.261 0.000 1.034 34 V CA 1.109 63.054 62.300 -0.592 0.000 1.027 34 V CB -0.475 30.795 31.823 -0.923 0.000 0.667 34 V HN 0.544 nan 8.190 nan 0.000 0.457 35 W N -0.025 121.057 121.300 -0.362 0.000 2.658 35 W HA 0.239 4.899 4.660 -0.000 0.000 0.263 35 W C 1.092 177.508 176.519 -0.172 0.000 1.274 35 W CA -0.441 56.738 57.345 -0.276 0.000 1.343 35 W CB -0.797 28.469 29.460 -0.324 0.000 1.106 35 W HN 0.297 nan 8.180 nan 0.000 0.615 36 K N 0.317 120.721 120.400 0.008 0.000 3.451 36 K HA -0.222 4.098 4.320 -0.000 0.000 0.273 36 K C -0.249 176.368 176.600 0.029 0.000 0.944 36 K CA 0.294 56.578 56.287 -0.005 0.000 0.734 36 K CB -2.037 30.459 32.500 -0.007 0.000 1.437 36 K HN 0.132 nan 8.250 nan 0.000 0.454 37 I N 1.359 121.958 120.570 0.048 0.000 2.322 37 I HA -0.006 4.164 4.170 -0.000 0.000 0.292 37 I C 1.715 177.847 176.117 0.025 0.000 1.060 37 I CA 0.057 61.384 61.300 0.046 0.000 1.309 37 I CB 0.892 38.935 38.000 0.072 0.000 1.415 37 I HN 0.367 nan 8.210 nan 0.000 0.492 38 T N 1.824 116.389 114.554 0.019 0.000 3.026 38 T HA 0.214 4.564 4.350 -0.000 0.000 0.245 38 T C 0.844 175.554 174.700 0.016 0.000 1.004 38 T CA -0.222 61.886 62.100 0.014 0.000 1.069 38 T CB 0.352 69.226 68.868 0.010 0.000 1.005 38 T HN 0.187 nan 8.240 nan 0.000 0.472 39 K N 3.206 123.615 120.400 0.016 0.000 2.144 39 K HA 0.417 4.737 4.320 -0.000 0.000 0.270 39 K C -2.653 173.959 176.600 0.020 0.000 1.005 39 K CA -2.728 53.567 56.287 0.015 0.000 0.932 39 K CB 0.632 33.138 32.500 0.011 0.000 1.021 39 K HN 0.221 nan 8.250 nan 0.000 0.462 40 P HA -0.019 nan 4.420 nan 0.000 0.266 40 P C -0.243 177.078 177.300 0.035 0.000 1.195 40 P CA -0.147 62.970 63.100 0.029 0.000 0.768 40 P CB 0.519 32.233 31.700 0.024 0.000 0.838 41 V N 0.125 120.072 119.914 0.054 0.000 2.864 41 V HA 0.435 4.555 4.120 -0.000 0.000 0.314 41 V C -0.243 175.938 176.094 0.146 0.000 1.073 41 V CA -0.904 61.442 62.300 0.077 0.000 0.956 41 V CB 1.840 33.697 31.823 0.056 0.000 1.023 41 V HN 0.649 nan 8.190 nan 0.000 0.435 42 H N 4.293 123.384 119.070 0.035 0.000 2.685 42 H HA 0.624 5.180 4.556 0.000 0.000 0.286 42 H C -0.495 174.937 175.328 0.174 0.000 1.102 42 H CA -0.733 55.359 56.048 0.072 0.000 1.254 42 H CB 1.061 30.815 29.762 -0.013 0.000 1.397 42 H HN 0.861 nan 8.280 nan 0.000 0.473 43 I N 2.654 123.303 120.570 0.132 0.000 2.493 43 I HA 0.493 4.662 4.170 -0.000 0.000 0.298 43 I C -1.108 174.835 176.117 -0.291 0.000 0.998 43 I CA -1.002 60.288 61.300 -0.017 0.000 1.137 43 I CB 1.995 40.007 38.000 0.020 0.000 1.310 43 I HN 0.254 nan 8.210 nan 0.000 0.445 44 V N 4.514 124.128 119.914 -0.500 0.000 2.448 44 V HA 0.475 4.595 4.120 -0.000 0.000 0.295 44 V C -1.309 174.474 176.094 -0.517 0.000 1.025 44 V CA -0.072 61.722 62.300 -0.843 0.000 0.859 44 V CB 1.675 32.609 31.823 -1.483 0.000 0.988 44 V HN 0.899 nan 8.190 nan 0.000 0.431 45 D N 5.443 125.486 120.400 -0.596 0.000 2.414 45 D HA 0.345 4.985 4.640 -0.000 0.000 0.232 45 D C -1.150 174.896 176.300 -0.423 0.000 1.070 45 D CA -0.096 53.711 54.000 -0.322 0.000 0.839 45 D CB 0.813 41.508 40.800 -0.174 0.000 1.079 45 D HN 0.496 nan 8.370 nan 0.000 0.521 46 Y N 1.858 121.919 120.300 -0.398 0.000 2.335 46 Y HA 0.396 4.946 4.550 0.000 0.000 0.331 46 Y C 1.701 177.002 175.900 -0.998 0.000 1.094 46 Y CA 0.085 57.792 58.100 -0.654 0.000 1.253 46 Y CB 1.697 39.762 38.460 -0.658 0.000 1.203 46 Y HN 0.634 nan 8.280 nan 0.000 0.508 47 G N 1.253 109.593 108.800 -0.768 0.000 2.295 47 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.287 47 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.287 47 G C 0.904 175.713 174.900 -0.151 0.000 1.055 47 G CA 0.263 45.074 45.100 -0.482 0.000 0.922 47 G HN 1.153 nan 8.290 nan 0.000 0.503 48 C N -1.228 118.002 119.300 -0.116 0.000 2.430 48 C HA 0.426 4.885 4.460 -0.000 0.000 0.288 48 C C 2.672 177.693 174.990 0.051 0.000 1.448 48 C CA 0.463 59.495 59.018 0.023 0.000 1.784 48 C CB -1.414 26.377 27.740 0.084 0.000 1.776 48 C HN 2.457 nan 8.230 nan 0.000 0.547 49 G N 1.685 110.504 108.800 0.032 0.000 2.611 49 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.301 49 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.301 49 G C 0.176 175.102 174.900 0.043 0.000 1.233 49 G CA 1.188 46.295 45.100 0.012 0.000 0.993 49 G HN 1.363 nan 8.290 nan 0.000 0.553 50 Y N 0.795 121.171 120.300 0.128 0.000 2.462 50 Y HA 0.468 5.018 4.550 -0.000 0.000 0.293 50 Y C 1.723 177.763 175.900 0.233 0.000 1.195 50 Y CA -0.169 57.987 58.100 0.092 0.000 1.276 50 Y CB -0.485 38.024 38.460 0.082 0.000 1.082 50 Y HN 2.122 nan 8.280 nan 0.000 0.514 51 G N -0.215 108.719 108.800 0.223 0.000 2.130 51 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.216 51 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.216 51 G C 0.580 175.667 174.900 0.313 0.000 0.999 51 G CA 0.128 45.529 45.100 0.502 0.000 0.686 51 G HN 0.616 nan 8.290 nan 0.000 0.515 52 Y N 0.198 120.388 120.300 -0.183 0.000 2.040 52 Y HA -0.153 4.397 4.550 0.000 0.000 0.275 52 Y C 2.577 178.377 175.900 -0.167 0.000 1.171 52 Y CA 2.615 60.585 58.100 -0.217 0.000 1.123 52 Y CB -0.197 38.003 38.460 -0.432 0.000 0.963 52 Y HN 0.336 nan 8.280 nan 0.000 0.493 53 L N 0.680 121.718 121.223 -0.310 0.000 2.127 53 L HA -0.085 4.255 4.340 -0.000 0.000 0.211 53 L C 2.486 179.098 176.870 -0.430 0.000 1.089 53 L CA 2.087 56.651 54.840 -0.461 0.000 0.757 53 L CB -1.301 40.631 42.059 -0.212 0.000 0.899 53 L HN 0.443 nan 8.230 nan 0.000 0.434 54 G N -1.058 107.484 108.800 -0.430 0.000 2.402 54 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 54 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 54 G C 1.577 176.251 174.900 -0.376 0.000 1.162 54 G CA 0.735 45.335 45.100 -0.834 0.000 0.777 54 G HN 0.410 nan 8.290 nan 0.000 0.539 55 L N 0.324 121.430 121.223 -0.196 0.000 2.191 55 L HA -0.050 4.290 4.340 -0.000 0.000 0.212 55 L C 2.797 179.472 176.870 -0.325 0.000 1.103 55 L CA 0.218 54.892 54.840 -0.276 0.000 0.769 55 L CB -0.258 41.686 42.059 -0.192 0.000 0.908 55 L HN 0.103 nan 8.230 nan 0.000 0.438 56 V N -0.438 119.216 119.914 -0.434 0.000 2.379 56 V HA -0.058 4.062 4.120 -0.000 0.000 0.243 56 V C 1.386 177.297 176.094 -0.304 0.000 1.035 56 V CA 0.785 62.846 62.300 -0.399 0.000 1.035 56 V CB -0.051 31.417 31.823 -0.592 0.000 0.673 56 V HN 0.149 nan 8.190 nan 0.000 0.457 60 L N -0.487 120.673 121.223 -0.106 0.000 2.529 60 L HA 0.265 4.605 4.340 -0.000 0.000 0.223 60 L C 0.663 177.515 176.870 -0.030 0.000 1.113 60 L CA 0.118 54.928 54.840 -0.050 0.000 0.861 60 L CB 0.032 42.059 42.059 -0.053 0.000 1.012 60 L HN -0.013 nan 8.230 nan 0.000 0.461 61 L N 0.217 121.413 121.223 -0.045 0.000 2.466 61 L HA 0.252 4.592 4.340 -0.000 0.000 0.257 61 L C -1.898 174.981 176.870 0.014 0.000 1.189 61 L CA -1.910 52.925 54.840 -0.009 0.000 0.813 61 L CB 0.008 42.058 42.059 -0.015 0.000 1.118 61 L HN -0.214 nan 8.230 nan 0.000 0.471 62 P HA -0.026 nan 4.420 nan 0.000 0.266 62 P C -0.652 176.678 177.300 0.049 0.000 1.195 62 P CA -0.134 62.986 63.100 0.033 0.000 0.768 62 P CB 0.375 32.092 31.700 0.029 0.000 0.838 63 E N 1.912 122.145 120.200 0.056 0.000 2.465 63 E HA 0.154 4.504 4.350 -0.000 0.000 0.260 63 E C 0.987 177.624 176.600 0.062 0.000 0.980 63 E CA 0.894 57.338 56.400 0.074 0.000 0.927 63 E CB -0.439 29.296 29.700 0.060 0.000 0.934 63 E HN 0.755 nan 8.360 nan 0.000 0.459 64 G N 2.988 111.835 108.800 0.077 0.000 2.179 64 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 64 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 64 G C 0.164 175.099 174.900 0.058 0.000 0.990 64 G CA 0.092 45.225 45.100 0.056 0.000 0.646 64 G HN 0.570 nan 8.290 nan 0.000 0.517 65 S N 1.255 117.002 115.700 0.077 0.000 2.579 65 S HA 0.538 5.008 4.470 -0.000 0.000 0.275 65 S C 0.221 174.889 174.600 0.112 0.000 1.345 65 S CA 0.011 58.261 58.200 0.083 0.000 1.031 65 S CB 1.066 64.310 63.200 0.072 0.000 0.892 65 S HN 0.344 nan 8.310 nan 0.000 0.529 66 K N 2.012 122.496 120.400 0.141 0.000 2.292 66 K HA 0.334 4.654 4.320 -0.000 0.000 0.257 66 K C -1.254 175.476 176.600 0.216 0.000 0.940 66 K CA -0.507 55.887 56.287 0.179 0.000 0.811 66 K CB 1.544 34.154 32.500 0.183 0.000 1.120 66 K HN 0.679 nan 8.250 nan 0.000 0.428 67 Y N 0.894 121.182 120.300 -0.020 0.000 2.341 67 Y HA 0.343 4.892 4.550 -0.000 0.000 0.338 67 Y C -0.869 174.838 175.900 -0.321 0.000 0.965 67 Y CA -0.350 57.650 58.100 -0.167 0.000 1.108 67 Y CB 1.644 39.977 38.460 -0.213 0.000 1.180 67 Y HN 0.469 nan 8.280 nan 0.000 0.458 68 T N 5.370 119.348 114.554 -0.961 0.000 2.840 68 T HA 0.589 4.939 4.350 -0.000 0.000 0.287 68 T C -0.157 173.788 174.700 -1.260 0.000 0.991 68 T CA -0.597 60.930 62.100 -0.956 0.000 0.964 68 T CB 1.112 69.656 68.868 -0.540 0.000 0.954 68 T HN 0.924 nan 8.240 nan 0.000 0.438 69 G N 2.265 110.310 108.800 -1.259 0.000 2.388 69 G HA2 0.747 4.707 3.960 -0.000 0.000 0.330 69 G HA3 0.747 4.707 3.960 -0.000 0.000 0.330 69 G C -0.845 173.778 174.900 -0.461 0.000 1.142 69 G CA -0.675 43.931 45.100 -0.823 0.000 0.908 69 G HN 0.734 nan 8.290 nan 0.000 0.473 70 I N 1.439 121.759 120.570 -0.417 0.000 2.465 70 I HA 0.460 4.630 4.170 -0.000 0.000 0.291 70 I C -1.017 174.986 176.117 -0.189 0.000 1.014 70 I CA -0.610 60.495 61.300 -0.325 0.000 1.093 70 I CB 2.312 40.007 38.000 -0.509 0.000 1.267 70 I HN 0.331 nan 8.210 nan 0.000 0.431 71 D N 2.362 122.715 120.400 -0.079 0.000 2.663 71 D HA 0.150 4.790 4.640 -0.000 0.000 0.233 71 D C 0.149 176.456 176.300 0.012 0.000 1.240 71 D CA -0.213 53.775 54.000 -0.020 0.000 0.774 71 D CB 2.285 43.094 40.800 0.015 0.000 1.443 71 D HN 0.509 nan 8.370 nan 0.000 0.441 72 S N 0.182 115.905 115.700 0.038 0.000 2.503 72 S HA 0.207 4.677 4.470 -0.000 0.000 0.217 72 S C 1.159 175.780 174.600 0.035 0.000 0.999 72 S CA 0.195 58.419 58.200 0.040 0.000 0.914 72 S CB 0.236 63.469 63.200 0.055 0.000 0.782 72 S HN 0.452 nan 8.310 nan 0.000 0.520 73 G N 1.712 110.535 108.800 0.038 0.000 2.396 73 G HA2 0.286 4.246 3.960 -0.000 0.000 0.292 73 G HA3 0.286 4.246 3.960 -0.000 0.000 0.292 73 G C 0.396 175.312 174.900 0.026 0.000 1.106 73 G CA -0.389 44.732 45.100 0.035 0.000 1.055 73 G HN 0.491 nan 8.290 nan 0.000 0.424 74 E N 2.112 122.325 120.200 0.022 0.000 2.058 74 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 74 E C 2.172 178.778 176.600 0.010 0.000 0.997 74 E CA 1.795 58.205 56.400 0.016 0.000 0.801 74 E CB 0.068 29.777 29.700 0.015 0.000 0.746 74 E HN 0.469 nan 8.360 nan 0.000 0.450 75 T N 1.848 116.411 114.554 0.015 0.000 2.746 75 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 75 T C 1.764 176.473 174.700 0.015 0.000 1.039 75 T CA 0.817 62.925 62.100 0.014 0.000 1.142 75 T CB -0.091 68.788 68.868 0.019 0.000 0.866 75 T HN 0.107 nan 8.240 nan 0.000 0.444 76 L N 0.841 122.082 121.223 0.030 0.000 2.012 76 L HA -0.024 4.316 4.340 -0.000 0.000 0.210 76 L C 2.457 179.321 176.870 -0.010 0.000 1.073 76 L CA 1.699 56.569 54.840 0.050 0.000 0.748 76 L CB -1.377 40.724 42.059 0.070 0.000 0.891 76 L HN 0.347 nan 8.230 nan 0.000 0.431 77 L N -0.790 120.408 121.223 -0.042 0.000 2.191 77 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 77 L C 2.717 179.491 176.870 -0.160 0.000 1.103 77 L CA 0.914 55.673 54.840 -0.136 0.000 0.769 77 L CB -0.668 41.370 42.059 -0.036 0.000 0.908 77 L HN 0.231 nan 8.230 nan 0.000 0.438 78 A N -0.096 122.683 122.820 -0.069 0.000 1.898 78 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 78 A C 2.288 179.839 177.584 -0.055 0.000 1.181 78 A CA 1.702 53.711 52.037 -0.047 0.000 0.620 78 A CB -0.395 18.595 19.000 -0.016 0.000 0.819 78 A HN 0.442 nan 8.150 nan 0.000 0.442 79 E N -0.215 119.959 120.200 -0.044 0.000 2.072 79 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 79 E C 2.189 178.771 176.600 -0.030 0.000 0.985 79 E CA 0.872 57.256 56.400 -0.026 0.000 0.801 79 E CB -0.232 29.466 29.700 -0.004 0.000 0.750 79 E HN 0.527 nan 8.360 nan 0.000 0.452 80 A N 1.391 124.140 122.820 -0.119 0.000 1.883 80 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 80 A C 2.162 179.606 177.584 -0.233 0.000 1.186 80 A CA 1.703 53.585 52.037 -0.258 0.000 0.624 80 A CB -0.541 17.866 19.000 -0.990 0.000 0.822 80 A HN 0.180 nan 8.150 nan 0.000 0.444 81 R N -0.922 119.378 120.500 -0.333 0.000 2.091 81 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 81 R C 2.209 178.568 176.300 0.099 0.000 1.136 81 R CA 1.363 57.445 56.100 -0.030 0.000 0.959 81 R CB -0.238 30.060 30.300 -0.004 0.000 0.856 81 R HN 0.450 nan 8.270 nan 0.000 0.437 82 E N 0.595 120.822 120.200 0.044 0.000 2.106 82 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 82 E C 1.898 178.539 176.600 0.069 0.000 0.984 82 E CA 0.825 57.255 56.400 0.051 0.000 0.806 82 E CB -0.029 29.680 29.700 0.016 0.000 0.750 82 E HN 0.109 nan 8.360 nan 0.000 0.458 83 L N -0.519 120.757 121.223 0.088 0.000 2.027 83 L HA -0.079 4.261 4.340 -0.000 0.000 0.206 83 L C 2.003 178.903 176.870 0.049 0.000 1.074 83 L CA 1.461 56.332 54.840 0.051 0.000 0.745 83 L CB -0.507 41.592 42.059 0.066 0.000 0.898 83 L HN 0.063 nan 8.230 nan 0.000 0.433 84 F N -1.221 118.804 119.950 0.124 0.000 2.780 84 F HA 0.022 4.549 4.527 -0.000 0.000 0.299 84 F C 2.475 178.361 175.800 0.143 0.000 1.146 84 F CA 0.336 58.454 58.000 0.197 0.000 1.428 84 F CB -0.225 38.996 39.000 0.368 0.000 1.115 84 F HN 0.015 nan 8.300 nan 0.000 0.583 85 R N 0.816 121.465 120.500 0.248 0.000 2.096 85 R HA -0.123 4.216 4.340 -0.000 0.000 0.235 85 R C 1.739 178.089 176.300 0.084 0.000 1.127 85 R CA 1.295 57.487 56.100 0.154 0.000 0.968 85 R CB -0.280 30.084 30.300 0.107 0.000 0.861 85 R HN 0.328 nan 8.270 nan 0.000 0.440 86 L N 0.897 122.148 121.223 0.047 0.000 2.478 86 L HA 0.053 4.393 4.340 -0.000 0.000 0.223 86 L C 0.113 176.956 176.870 -0.045 0.000 1.140 86 L CA -0.191 54.647 54.840 -0.004 0.000 0.842 86 L CB -0.090 41.958 42.059 -0.020 0.000 0.953 86 L HN 0.061 nan 8.230 nan 0.000 0.452 87 L N 0.741 121.940 121.223 -0.039 0.000 2.379 87 L HA 0.277 4.617 4.340 -0.000 0.000 0.269 87 L C -1.461 175.272 176.870 -0.228 0.000 1.084 87 L CA -1.626 53.118 54.840 -0.160 0.000 0.802 87 L CB 0.030 42.041 42.059 -0.079 0.000 1.175 87 L HN -0.174 nan 8.230 nan 0.000 0.448 88 P HA 0.096 nan 4.420 nan 0.000 0.244 88 P C -1.284 175.780 177.300 -0.394 0.000 1.632 88 P CA 0.098 62.954 63.100 -0.407 0.000 0.944 88 P CB -0.147 31.316 31.700 -0.396 0.000 1.569 89 Y N -0.554 119.810 120.300 0.107 0.000 2.393 89 Y HA 0.353 4.903 4.550 0.000 0.000 0.341 89 Y C 0.581 176.577 175.900 0.160 0.000 0.988 89 Y CA -1.599 56.581 58.100 0.133 0.000 1.078 89 Y CB 0.584 39.147 38.460 0.172 0.000 1.203 89 Y HN -0.222 nan 8.280 nan 0.000 0.453 90 D N 2.224 122.782 120.400 0.265 0.000 2.346 90 D HA 0.279 4.919 4.640 -0.000 0.000 0.260 90 D C -0.518 175.889 176.300 0.178 0.000 1.252 90 D CA 0.280 54.385 54.000 0.175 0.000 0.895 90 D CB 0.384 41.251 40.800 0.112 0.000 1.097 90 D HN 0.541 nan 8.370 nan 0.000 0.489 91 S N 2.087 117.874 115.700 0.145 0.000 2.541 91 S HA 0.700 5.170 4.470 -0.000 0.000 0.280 91 S C -0.654 173.873 174.600 -0.121 0.000 1.112 91 S CA -1.087 57.112 58.200 -0.001 0.000 0.925 91 S CB 2.797 66.012 63.200 0.025 0.000 1.067 91 S HN 0.146 nan 8.310 nan 0.000 0.479 92 E N 0.956 120.907 120.200 -0.414 0.000 2.340 92 E HA 0.570 4.920 4.350 -0.000 0.000 0.273 92 E C -1.704 174.459 176.600 -0.728 0.000 0.891 92 E CA -0.483 55.724 56.400 -0.322 0.000 0.757 92 E CB 1.935 31.538 29.700 -0.162 0.000 1.231 92 E HN 0.633 nan 8.360 nan 0.000 0.439 93 F N 1.037 120.906 119.950 -0.135 0.000 2.529 93 F HA 0.449 4.976 4.527 -0.000 0.000 0.320 93 F C -0.042 175.683 175.800 -0.125 0.000 1.118 93 F CA -0.730 57.173 58.000 -0.161 0.000 0.915 93 F CB 1.278 40.211 39.000 -0.112 0.000 1.161 93 F HN 0.112 nan 8.300 nan 0.000 0.445 94 L N 2.505 123.704 121.223 -0.039 0.000 2.317 94 L HA 0.493 4.833 4.340 -0.000 0.000 0.281 94 L C -0.222 176.636 176.870 -0.021 0.000 1.024 94 L CA -0.680 54.131 54.840 -0.048 0.000 0.810 94 L CB 1.849 43.834 42.059 -0.123 0.000 1.240 94 L HN 0.613 nan 8.230 nan 0.000 0.427 95 E N 2.083 122.282 120.200 -0.001 0.000 2.156 95 E HA 0.665 5.015 4.350 -0.000 0.000 0.279 95 E C -0.464 176.134 176.600 -0.003 0.000 0.965 95 E CA -0.365 56.038 56.400 0.005 0.000 0.789 95 E CB 1.504 31.214 29.700 0.017 0.000 1.098 95 E HN 0.777 nan 8.360 nan 0.000 0.397 96 G N 3.227 112.026 108.800 -0.001 0.000 2.325 96 G HA2 0.005 3.965 3.960 -0.000 0.000 0.297 96 G HA3 0.005 3.965 3.960 -0.000 0.000 0.297 96 G C -1.628 173.286 174.900 0.023 0.000 1.448 96 G CA -0.944 44.161 45.100 0.007 0.000 0.838 96 G HN 0.517 nan 8.290 nan 0.000 0.579 97 D N 0.600 121.024 120.400 0.040 0.000 2.338 97 D HA 0.484 5.124 4.640 -0.000 0.000 0.255 97 D C 1.488 177.843 176.300 0.091 0.000 1.237 97 D CA 0.490 54.531 54.000 0.069 0.000 0.883 97 D CB 1.368 42.204 40.800 0.061 0.000 1.087 97 D HN 0.696 nan 8.370 nan 0.000 0.485 98 A N 3.107 126.012 122.820 0.141 0.000 2.076 98 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 98 A C 1.929 179.646 177.584 0.223 0.000 1.160 98 A CA 1.938 54.103 52.037 0.213 0.000 0.653 98 A CB -0.624 18.582 19.000 0.344 0.000 0.801 98 A HN 0.670 nan 8.150 nan 0.000 0.455 99 T N -3.902 110.752 114.554 0.167 0.000 3.148 99 T HA 0.163 4.513 4.350 -0.000 0.000 0.253 99 T C 1.061 175.809 174.700 0.079 0.000 1.134 99 T CA 1.136 63.303 62.100 0.112 0.000 1.051 99 T CB 0.046 68.959 68.868 0.074 0.000 0.959 99 T HN 0.611 nan 8.240 nan 0.000 0.525 100 E N -0.444 119.803 120.200 0.078 0.000 2.535 100 E HA 0.283 4.633 4.350 -0.000 0.000 0.216 100 E C -0.058 176.574 176.600 0.052 0.000 0.845 100 E CA -0.512 55.922 56.400 0.055 0.000 1.306 100 E CB 0.512 30.237 29.700 0.041 0.000 1.291 100 E HN 0.371 nan 8.360 nan 0.000 0.635 101 I N 2.939 123.544 120.570 0.059 0.000 2.845 101 I HA -0.142 4.028 4.170 -0.000 0.000 0.296 101 I C -0.254 175.892 176.117 0.047 0.000 1.216 101 I CA 0.732 62.055 61.300 0.039 0.000 1.438 101 I CB 0.291 38.303 38.000 0.019 0.000 1.342 101 I HN -0.049 nan 8.210 nan 0.000 0.577 102 E N 7.799 128.018 120.200 0.031 0.000 2.114 102 E HA 0.347 4.697 4.350 -0.000 0.000 0.266 102 E C -0.974 175.647 176.600 0.034 0.000 0.896 102 E CA -0.595 55.826 56.400 0.036 0.000 0.750 102 E CB 1.039 30.753 29.700 0.024 0.000 1.121 102 E HN 0.539 nan 8.360 nan 0.000 0.413 103 L N 2.805 124.062 121.223 0.056 0.000 2.395 103 L HA 0.225 4.565 4.340 -0.000 0.000 0.269 103 L C 0.859 177.768 176.870 0.066 0.000 1.133 103 L CA -0.122 54.761 54.840 0.071 0.000 0.812 103 L CB 0.523 42.661 42.059 0.132 0.000 1.125 103 L HN 0.515 nan 8.230 nan 0.000 0.452 104 N N -0.425 118.307 118.700 0.053 0.000 2.356 104 N HA 0.031 4.771 4.740 -0.000 0.000 0.178 104 N C -0.755 174.759 175.510 0.006 0.000 1.075 104 N CA 0.079 53.143 53.050 0.024 0.000 0.889 104 N CB 0.437 38.929 38.487 0.009 0.000 0.999 104 N HN 0.572 nan 8.380 nan 0.000 0.464 105 D N -0.092 120.309 120.400 0.001 0.000 2.326 105 D HA 0.323 4.963 4.640 -0.000 0.000 0.248 105 D C -0.302 175.906 176.300 -0.154 0.000 1.001 105 D CA -0.274 53.650 54.000 -0.126 0.000 0.961 105 D CB 1.048 41.688 40.800 -0.267 0.000 1.183 105 D HN -0.277 nan 8.370 nan 0.000 0.502 106 K N 1.060 121.323 120.400 -0.228 0.000 2.244 106 K HA 0.383 4.703 4.320 -0.000 0.000 0.260 106 K C -1.045 175.379 176.600 -0.294 0.000 0.951 106 K CA -0.536 55.683 56.287 -0.113 0.000 0.826 106 K CB 1.072 33.553 32.500 -0.032 0.000 1.108 106 K HN 0.437 nan 8.250 nan 0.000 0.433 107 Y N 0.579 120.850 120.300 -0.048 0.000 2.453 107 Y HA 0.139 4.689 4.550 -0.000 0.000 0.326 107 Y C 1.536 177.417 175.900 -0.032 0.000 1.186 107 Y CA -0.487 57.553 58.100 -0.100 0.000 1.200 107 Y CB 1.081 39.398 38.460 -0.238 0.000 1.247 107 Y HN 0.553 nan 8.280 nan 0.000 0.482 108 D N 0.907 121.381 120.400 0.123 0.000 2.162 108 D HA 0.044 4.684 4.640 -0.000 0.000 0.203 108 D C 0.011 176.333 176.300 0.037 0.000 0.967 108 D CA 1.633 55.673 54.000 0.068 0.000 0.840 108 D CB 0.513 41.353 40.800 0.066 0.000 0.972 108 D HN 0.333 nan 8.370 nan 0.000 0.482 109 I N 0.090 120.687 120.570 0.043 0.000 2.607 109 I HA 0.397 4.567 4.170 -0.000 0.000 0.290 109 I C -0.995 175.112 176.117 -0.016 0.000 1.129 109 I CA -0.982 60.305 61.300 -0.021 0.000 1.042 109 I CB 2.472 40.426 38.000 -0.077 0.000 1.242 109 I HN -0.253 nan 8.210 nan 0.000 0.421 110 A N 7.531 130.340 122.820 -0.018 0.000 2.318 110 A HA 0.904 5.224 4.320 -0.000 0.000 0.324 110 A C -0.577 177.018 177.584 0.018 0.000 1.170 110 A CA -0.442 51.600 52.037 0.008 0.000 0.810 110 A CB 1.119 20.144 19.000 0.041 0.000 1.198 110 A HN 0.644 nan 8.150 nan 0.000 0.484 111 I N -0.814 119.792 120.570 0.059 0.000 3.264 111 I HA 0.898 5.068 4.170 -0.000 0.000 0.315 111 I C -0.636 175.578 176.117 0.162 0.000 1.154 111 I CA -1.285 60.083 61.300 0.115 0.000 0.962 111 I CB 1.053 39.127 38.000 0.123 0.000 1.265 111 I HN 1.236 nan 8.210 nan 0.000 0.463 112 C N 1.422 120.863 119.300 0.236 0.000 3.284 112 C HA 0.677 5.137 4.460 -0.000 0.000 0.338 112 C C -1.305 173.902 174.990 0.361 0.000 1.237 112 C CA -0.467 58.697 59.018 0.243 0.000 1.276 112 C CB 1.512 29.421 27.740 0.281 0.000 1.601 112 C HN 1.229 nan 8.230 nan 0.000 0.494 113 H N 1.655 120.869 119.070 0.240 0.000 2.924 113 H HA 0.541 5.097 4.556 0.000 0.000 0.333 113 H C 0.416 175.898 175.328 0.257 0.000 0.979 113 H CA 0.956 57.164 56.048 0.267 0.000 1.326 113 H CB 1.626 31.498 29.762 0.184 0.000 1.600 113 H HN 2.285 nan 8.280 nan 0.000 0.520 114 A N 4.786 127.569 122.820 -0.061 0.000 2.560 114 A HA -0.270 4.050 4.320 -0.000 0.000 0.299 114 A C 0.092 177.815 177.584 0.231 0.000 1.484 114 A CA 1.489 53.535 52.037 0.015 0.000 0.749 114 A CB -2.438 16.590 19.000 0.047 0.000 1.072 114 A HN 0.758 nan 8.150 nan 0.000 0.426 115 F N -1.232 118.755 119.950 0.062 0.000 2.537 115 F HA 0.292 4.819 4.527 0.000 0.000 0.275 115 F C 1.587 177.416 175.800 0.049 0.000 0.947 115 F CA 0.793 58.874 58.000 0.136 0.000 1.238 115 F CB -0.029 39.055 39.000 0.140 0.000 1.071 115 F HN 0.173 nan 8.300 nan 0.000 0.749 116 L N 1.923 123.017 121.223 -0.215 0.000 2.187 116 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 116 L C 2.409 179.066 176.870 -0.355 0.000 1.100 116 L CA 1.466 56.085 54.840 -0.368 0.000 0.765 116 L CB -0.878 41.096 42.059 -0.142 0.000 0.904 116 L HN 0.447 nan 8.230 nan 0.000 0.437 117 L N -2.941 118.049 121.223 -0.388 0.000 2.456 117 L HA -0.010 4.330 4.340 -0.000 0.000 0.224 117 L C 1.260 177.829 176.870 -0.502 0.000 1.148 117 L CA 0.808 55.354 54.840 -0.490 0.000 0.825 117 L CB -0.563 41.104 42.059 -0.653 0.000 0.937 117 L HN 0.189 nan 8.230 nan 0.000 0.450 121 T N 3.289 117.771 114.554 -0.120 0.000 3.410 121 T HA 0.451 4.801 4.350 -0.000 0.000 0.328 121 T C -2.321 172.254 174.700 -0.208 0.000 1.567 121 T CA -0.929 61.085 62.100 -0.144 0.000 1.626 121 T CB 1.400 70.203 68.868 -0.109 0.000 0.939 121 T HN 0.004 nan 8.240 nan 0.000 0.656 122 P HA -0.172 nan 4.420 nan 0.000 0.216 122 P C 1.359 178.413 177.300 -0.411 0.000 1.157 122 P CA 1.319 64.223 63.100 -0.327 0.000 0.880 122 P CB 0.270 31.777 31.700 -0.322 0.000 0.791 123 E N -0.867 118.974 120.200 -0.598 0.000 2.097 123 E HA -0.113 4.237 4.350 -0.000 0.000 0.196 123 E C 0.997 177.432 176.600 -0.276 0.000 1.000 123 E CA 1.094 57.176 56.400 -0.530 0.000 0.804 123 E CB -1.640 27.762 29.700 -0.498 0.000 0.740 123 E HN 0.279 nan 8.360 nan 0.000 0.454 127 Q N 1.809 121.498 119.800 -0.185 0.000 2.061 127 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 127 Q C 0.999 176.850 176.000 -0.249 0.000 0.984 127 Q CA 1.696 57.360 55.803 -0.232 0.000 0.846 127 Q CB 0.107 28.762 28.738 -0.138 0.000 0.902 127 Q HN 0.224 nan 8.270 nan 0.000 0.421 131 H N 1.976 121.041 119.070 -0.009 0.000 2.489 131 H HA 0.026 4.582 4.556 -0.000 0.000 0.293 131 H C 2.087 177.443 175.328 0.047 0.000 1.066 131 H CA 1.769 57.825 56.048 0.014 0.000 1.305 131 H CB 0.016 29.785 29.762 0.010 0.000 1.386 131 H HN 0.451 nan 8.280 nan 0.000 0.551 132 S N -0.139 115.670 115.700 0.182 0.000 2.593 132 S HA 0.109 4.579 4.470 -0.000 0.000 0.217 132 S C 0.710 175.438 174.600 0.213 0.000 0.966 132 S CA -0.354 57.974 58.200 0.214 0.000 0.914 132 S CB -0.219 63.135 63.200 0.257 0.000 0.776 132 S HN -0.067 nan 8.310 nan 0.000 0.523 133 V N 3.433 123.426 119.914 0.131 0.000 2.472 133 V HA 0.351 4.471 4.120 -0.000 0.000 0.290 133 V C 0.297 176.434 176.094 0.072 0.000 1.037 133 V CA -1.237 61.123 62.300 0.101 0.000 0.908 133 V CB 1.430 33.281 31.823 0.047 0.000 0.985 133 V HN 0.517 nan 8.190 nan 0.000 0.454 134 K N 2.759 123.193 120.400 0.056 0.000 2.219 134 K HA 0.376 4.696 4.320 -0.000 0.000 0.258 134 K C -0.317 176.298 176.600 0.024 0.000 1.008 134 K CA -0.827 55.479 56.287 0.032 0.000 0.928 134 K CB 0.576 33.086 32.500 0.016 0.000 0.983 134 K HN 0.244 nan 8.250 nan 0.000 0.484 135 K N 0.724 121.136 120.400 0.020 0.000 2.511 135 K HA 0.041 4.361 4.320 -0.000 0.000 0.280 135 K C 0.981 177.586 176.600 0.009 0.000 1.008 135 K CA 1.732 58.027 56.287 0.015 0.000 1.050 135 K CB 0.025 32.532 32.500 0.012 0.000 0.889 135 K HN 0.915 nan 8.250 nan 0.000 0.484 136 G N 1.598 110.403 108.800 0.007 0.000 2.176 136 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.253 136 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.253 136 G C 0.599 175.499 174.900 0.001 0.000 0.979 136 G CA 0.039 45.141 45.100 0.004 0.000 0.641 136 G HN 0.917 nan 8.290 nan 0.000 0.530 137 G N -0.489 108.312 108.800 0.002 0.000 2.621 137 G HA2 0.589 4.549 3.960 -0.000 0.000 0.271 137 G HA3 0.589 4.549 3.960 -0.000 0.000 0.271 137 G C -0.030 174.857 174.900 -0.022 0.000 1.236 137 G CA -0.108 44.990 45.100 -0.003 0.000 0.958 137 G HN 0.503 nan 8.290 nan 0.000 0.512 138 K N -1.193 119.179 120.400 -0.047 0.000 2.340 138 K HA 0.612 4.932 4.320 -0.000 0.000 0.244 138 K C -1.228 175.322 176.600 -0.084 0.000 0.973 138 K CA -0.705 55.531 56.287 -0.084 0.000 0.828 138 K CB 2.918 35.311 32.500 -0.178 0.000 1.226 138 K HN 0.377 nan 8.250 nan 0.000 0.437 139 I N 2.186 122.708 120.570 -0.080 0.000 2.499 139 I HA 0.392 4.562 4.170 -0.000 0.000 0.288 139 I C -1.581 174.501 176.117 -0.060 0.000 1.048 139 I CA -0.895 60.368 61.300 -0.061 0.000 1.062 139 I CB 0.967 38.940 38.000 -0.044 0.000 1.238 139 I HN 0.441 nan 8.210 nan 0.000 0.426 140 I N 7.276 127.811 120.570 -0.059 0.000 2.466 140 I HA 0.369 4.539 4.170 -0.000 0.000 0.289 140 I C -0.803 175.385 176.117 0.118 0.000 1.026 140 I CA -0.623 60.658 61.300 -0.032 0.000 1.078 140 I CB 1.122 39.011 38.000 -0.186 0.000 1.249 140 I HN 0.536 nan 8.210 nan 0.000 0.429 141 C N 6.264 125.623 119.300 0.098 0.000 2.369 141 C HA 0.576 5.036 4.460 -0.000 0.000 0.322 141 C C -0.225 174.837 174.990 0.119 0.000 1.258 141 C CA -0.553 58.567 59.018 0.169 0.000 1.487 141 C CB 0.544 28.342 27.740 0.096 0.000 2.165 141 C HN 0.498 nan 8.230 nan 0.000 0.483 142 F N 2.998 123.027 119.950 0.131 0.000 2.308 142 F HA 0.444 4.971 4.527 0.000 0.000 0.370 142 F C 0.678 176.450 175.800 -0.046 0.000 1.100 142 F CA -0.039 58.035 58.000 0.123 0.000 1.108 142 F CB 0.606 39.745 39.000 0.231 0.000 1.293 142 F HN 0.499 nan 8.300 nan 0.000 0.478 143 E N 4.415 124.669 120.200 0.090 0.000 2.312 143 E HA 0.433 4.783 4.350 -0.000 0.000 0.267 143 E C -2.688 173.908 176.600 -0.007 0.000 0.894 143 E CA -2.016 54.377 56.400 -0.011 0.000 0.773 143 E CB 2.538 32.219 29.700 -0.032 0.000 1.241 143 E HN 0.137 nan 8.360 nan 0.000 0.432 144 P HA 0.178 nan 4.420 nan 0.000 0.278 144 P C -0.568 176.738 177.300 0.009 0.000 1.266 144 P CA -0.203 62.905 63.100 0.014 0.000 0.807 144 P CB 1.276 33.005 31.700 0.048 0.000 1.094 145 H N 0.591 119.657 119.070 -0.007 0.000 2.488 145 H HA 0.120 4.676 4.556 -0.000 0.000 0.237 145 H C 0.278 175.686 175.328 0.133 0.000 1.395 145 H CA -0.477 55.560 56.048 -0.018 0.000 1.491 145 H CB 0.125 29.894 29.762 0.012 0.000 1.567 145 H HN 0.319 nan 8.280 nan 0.000 0.508 146 W N 2.151 123.313 121.300 -0.230 0.000 2.290 146 W HA -0.284 4.376 4.660 -0.000 0.000 0.318 146 W C 2.102 178.529 176.519 -0.154 0.000 1.248 146 W CA 0.983 58.166 57.345 -0.269 0.000 1.263 146 W CB -0.933 28.097 29.460 -0.716 0.000 1.147 146 W HN 0.559 nan 8.180 nan 0.000 0.494 147 I N 1.139 121.692 120.570 -0.028 0.000 2.208 147 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 147 I C 2.686 178.812 176.117 0.015 0.000 1.097 147 I CA 2.456 63.791 61.300 0.059 0.000 1.363 147 I CB -0.905 37.084 38.000 -0.017 0.000 1.051 147 I HN -0.030 nan 8.210 nan 0.000 0.413 148 S N 0.181 115.817 115.700 -0.107 0.000 2.406 148 S HA -0.097 4.373 4.470 -0.000 0.000 0.228 148 S C 1.417 176.114 174.600 0.161 0.000 1.020 148 S CA 0.300 58.571 58.200 0.119 0.000 0.965 148 S CB -0.950 62.450 63.200 0.333 0.000 0.798 148 S HN 0.625 nan 8.310 nan 0.000 0.488 152 S N 1.013 116.829 115.700 0.193 0.000 3.149 152 S HA 0.514 4.984 4.470 -0.000 0.000 0.228 152 S C -0.955 173.704 174.600 0.099 0.000 1.393 152 S CA 0.089 58.357 58.200 0.113 0.000 1.224 152 S CB -0.878 62.348 63.200 0.043 0.000 1.112 152 S HN 0.403 nan 8.310 nan 0.000 0.502 153 Y N 0.984 121.366 120.300 0.137 0.000 2.442 153 Y HA 0.596 5.146 4.550 -0.000 0.000 0.344 153 Y C -0.383 175.605 175.900 0.147 0.000 0.976 153 Y CA -1.120 57.081 58.100 0.169 0.000 1.040 153 Y CB 1.463 39.992 38.460 0.115 0.000 1.228 153 Y HN 0.121 nan 8.280 nan 0.000 0.451 154 L N 5.831 127.264 121.223 0.350 0.000 2.482 154 L HA 0.518 4.858 4.340 -0.000 0.000 0.269 154 L C -2.058 174.976 176.870 0.272 0.000 0.967 154 L CA -0.547 54.450 54.840 0.263 0.000 0.851 154 L CB 1.656 43.798 42.059 0.138 0.000 1.242 154 L HN 0.707 nan 8.230 nan 0.000 0.404 155 L N 4.436 125.817 121.223 0.263 0.000 2.319 155 L HA 0.353 4.693 4.340 -0.000 0.000 0.281 155 L C -0.513 176.403 176.870 0.076 0.000 1.005 155 L CA -0.591 54.305 54.840 0.092 0.000 0.828 155 L CB 1.820 43.735 42.059 -0.240 0.000 1.227 155 L HN 0.627 nan 8.230 nan 0.000 0.415 156 D N 3.184 123.625 120.400 0.068 0.000 2.458 156 D HA 0.325 4.965 4.640 -0.000 0.000 0.243 156 D C 1.073 177.393 176.300 0.033 0.000 1.146 156 D CA 1.673 55.708 54.000 0.060 0.000 0.877 156 D CB 0.991 41.834 40.800 0.071 0.000 1.176 156 D HN 0.802 nan 8.370 nan 0.000 0.461 157 G N 2.802 111.627 108.800 0.042 0.000 2.175 157 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.244 157 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.244 157 G C 0.036 174.959 174.900 0.038 0.000 0.982 157 G CA 0.047 45.167 45.100 0.034 0.000 0.641 157 G HN 0.546 nan 8.290 nan 0.000 0.527 158 E N -0.001 120.236 120.200 0.061 0.000 2.331 158 E HA 0.377 4.727 4.350 -0.000 0.000 0.275 158 E C -0.409 176.309 176.600 0.196 0.000 0.895 158 E CA -0.749 55.716 56.400 0.109 0.000 0.753 158 E CB 1.477 31.208 29.700 0.052 0.000 1.216 158 E HN 0.337 nan 8.360 nan 0.000 0.434 159 K N 1.891 122.389 120.400 0.163 0.000 2.276 159 K HA 0.104 4.424 4.320 -0.000 0.000 0.283 159 K C 1.206 177.852 176.600 0.077 0.000 1.044 159 K CA -0.083 56.266 56.287 0.103 0.000 0.944 159 K CB 1.265 33.789 32.500 0.040 0.000 1.012 159 K HN 0.483 nan 8.250 nan 0.000 0.472 160 Q N 1.794 121.562 119.800 -0.053 0.000 2.133 160 Q HA -0.255 4.085 4.340 -0.000 0.000 0.208 160 Q C 1.592 177.222 176.000 -0.617 0.000 0.991 160 Q CA 2.474 57.983 55.803 -0.490 0.000 0.867 160 Q CB -0.006 28.549 28.738 -0.304 0.000 0.911 160 Q HN 0.787 nan 8.270 nan 0.000 0.417 161 S N -0.276 115.251 115.700 -0.287 0.000 2.469 161 S HA -0.123 4.347 4.470 -0.000 0.000 0.238 161 S C 1.395 175.885 174.600 -0.183 0.000 0.998 161 S CA 0.941 59.007 58.200 -0.224 0.000 0.957 161 S CB -0.102 63.026 63.200 -0.120 0.000 0.764 161 S HN 0.359 nan 8.310 nan 0.000 0.514 162 E N 1.203 121.329 120.200 -0.124 0.000 2.158 162 E HA 0.023 4.373 4.350 -0.000 0.000 0.191 162 E C 1.356 177.980 176.600 0.041 0.000 0.982 162 E CA 0.992 57.394 56.400 0.005 0.000 0.823 162 E CB -0.212 29.559 29.700 0.119 0.000 0.766 162 E HN 0.966 nan 8.360 nan 0.000 0.468 163 F N -1.472 118.382 119.950 -0.160 0.000 2.746 163 F HA 0.458 4.985 4.527 -0.000 0.000 0.320 163 F C 0.389 176.013 175.800 -0.293 0.000 1.097 163 F CA -0.468 57.402 58.000 -0.216 0.000 1.195 163 F CB 0.610 39.436 39.000 -0.291 0.000 1.056 163 F HN -0.287 nan 8.300 nan 0.000 0.562 164 I N 2.644 122.830 120.570 -0.640 0.000 2.563 164 I HA 0.187 4.357 4.170 -0.000 0.000 0.285 164 I C -1.028 174.896 176.117 -0.322 0.000 1.123 164 I CA -0.622 60.375 61.300 -0.505 0.000 1.059 164 I CB 1.831 39.407 38.000 -0.706 0.000 1.229 164 I HN -0.029 nan 8.210 nan 0.000 0.442 165 Q N 6.608 126.289 119.800 -0.198 0.000 2.571 165 Q HA 0.333 4.673 4.340 -0.000 0.000 0.222 165 Q C 1.050 176.972 176.000 -0.130 0.000 1.167 165 Q CA -0.196 55.520 55.803 -0.144 0.000 0.966 165 Q CB 1.484 30.161 28.738 -0.101 0.000 1.274 165 Q HN 0.764 nan 8.270 nan 0.000 0.552 166 L N 0.404 121.555 121.223 -0.121 0.000 2.079 166 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 166 L C 2.005 178.831 176.870 -0.073 0.000 1.081 166 L CA 1.561 56.352 54.840 -0.081 0.000 0.752 166 L CB -0.360 41.666 42.059 -0.056 0.000 0.896 166 L HN 0.639 nan 8.230 nan 0.000 0.433 167 G N -0.513 108.246 108.800 -0.069 0.000 2.421 167 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 167 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 167 G C 1.574 176.428 174.900 -0.077 0.000 1.171 167 G CA 0.961 46.026 45.100 -0.057 0.000 0.775 167 G HN 0.204 nan 8.290 nan 0.000 0.543 168 V N 0.598 120.455 119.914 -0.094 0.000 2.295 168 V HA -0.108 4.012 4.120 -0.000 0.000 0.246 168 V C 2.849 178.824 176.094 -0.198 0.000 1.049 168 V CA 1.295 63.527 62.300 -0.113 0.000 1.024 168 V CB -0.513 31.255 31.823 -0.093 0.000 0.648 168 V HN 0.223 nan 8.190 nan 0.000 0.447 169 L N -0.195 120.871 121.223 -0.261 0.000 2.042 169 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 169 L C 2.553 179.112 176.870 -0.518 0.000 1.076 169 L CA 2.000 56.515 54.840 -0.542 0.000 0.749 169 L CB -1.016 40.805 42.059 -0.396 0.000 0.893 169 L HN 0.424 nan 8.230 nan 0.000 0.432 170 Q N -0.754 118.934 119.800 -0.186 0.000 2.030 170 Q HA -0.291 4.049 4.340 -0.000 0.000 0.204 170 Q C 2.177 178.151 176.000 -0.043 0.000 0.986 170 Q CA 1.933 57.712 55.803 -0.040 0.000 0.843 170 Q CB 0.078 28.812 28.738 -0.007 0.000 0.904 170 Q HN 0.234 nan 8.270 nan 0.000 0.420 171 K N 0.144 120.498 120.400 -0.076 0.000 2.057 171 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 171 K C 1.867 178.433 176.600 -0.056 0.000 1.050 171 K CA 0.895 57.154 56.287 -0.046 0.000 0.935 171 K CB -0.456 32.017 32.500 -0.045 0.000 0.715 171 K HN 0.179 nan 8.250 nan 0.000 0.439 172 L N -0.017 121.113 121.223 -0.155 0.000 1.989 172 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 172 L C 1.702 178.568 176.870 -0.007 0.000 1.071 172 L CA 1.848 56.595 54.840 -0.155 0.000 0.749 172 L CB -0.605 41.260 42.059 -0.323 0.000 0.890 172 L HN 0.080 nan 8.230 nan 0.000 0.431 173 F N 0.368 120.371 119.950 0.088 0.000 2.234 173 F HA -0.110 4.418 4.527 0.000 0.000 0.299 173 F C 2.502 178.340 175.800 0.063 0.000 1.087 173 F CA 1.202 59.274 58.000 0.121 0.000 1.340 173 F CB -1.052 38.048 39.000 0.166 0.000 1.031 173 F HN 0.264 nan 8.300 nan 0.000 0.500 174 E N -0.265 120.055 120.200 0.200 0.000 2.106 174 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 174 E C 2.327 178.978 176.600 0.086 0.000 0.984 174 E CA 1.342 57.812 56.400 0.117 0.000 0.806 174 E CB -0.196 29.550 29.700 0.076 0.000 0.750 174 E HN 0.247 nan 8.360 nan 0.000 0.458 175 S N 1.288 117.033 115.700 0.075 0.000 2.348 175 S HA -0.161 4.309 4.470 -0.000 0.000 0.221 175 S C 1.506 176.146 174.600 0.067 0.000 1.033 175 S CA 1.227 59.460 58.200 0.055 0.000 1.010 175 S CB -0.309 62.912 63.200 0.035 0.000 0.891 175 S HN 0.262 nan 8.310 nan 0.000 0.442 176 D N 1.359 121.821 120.400 0.103 0.000 2.133 176 D HA -0.098 4.542 4.640 -0.000 0.000 0.195 176 D C 2.000 178.345 176.300 0.074 0.000 0.997 176 D CA 1.467 55.531 54.000 0.107 0.000 0.840 176 D CB -0.753 40.157 40.800 0.182 0.000 0.947 176 D HN 0.338 nan 8.370 nan 0.000 0.452 177 T N 1.443 116.040 114.554 0.071 0.000 2.746 177 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 177 T C 1.843 176.559 174.700 0.027 0.000 1.039 177 T CA 0.903 63.022 62.100 0.032 0.000 1.142 177 T CB -0.064 68.820 68.868 0.027 0.000 0.866 177 T HN 0.110 nan 8.240 nan 0.000 0.444 178 Q N 0.612 120.433 119.800 0.035 0.000 2.291 178 Q HA 0.063 4.403 4.340 -0.000 0.000 0.205 178 Q C 2.219 178.232 176.000 0.021 0.000 0.970 178 Q CA 0.947 56.766 55.803 0.026 0.000 0.876 178 Q CB -0.129 28.626 28.738 0.027 0.000 0.935 178 Q HN 0.524 nan 8.270 nan 0.000 0.455 179 R N 0.886 121.401 120.500 0.026 0.000 1.967 179 R HA 0.027 4.367 4.340 -0.000 0.000 0.184 179 R C 1.989 178.299 176.300 0.016 0.000 1.350 179 R CA 0.994 57.108 56.100 0.022 0.000 1.232 179 R CB -0.506 29.811 30.300 0.029 0.000 0.813 179 R HN 0.409 nan 8.270 nan 0.000 0.512 180 N N -0.077 118.635 118.700 0.020 0.000 2.244 180 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 180 N C 1.187 176.696 175.510 -0.001 0.000 1.016 180 N CA 1.439 54.496 53.050 0.013 0.000 0.866 180 N CB 0.189 38.689 38.487 0.022 0.000 0.980 180 N HN 0.581 nan 8.380 nan 0.000 0.430 181 G N 0.245 109.042 108.800 -0.004 0.000 2.253 181 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.209 181 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.209 181 G C -0.195 174.678 174.900 -0.045 0.000 0.997 181 G CA -0.216 44.870 45.100 -0.023 0.000 0.640 181 G HN 0.280 nan 8.290 nan 0.000 0.496 182 K N 1.798 122.172 120.400 -0.043 0.000 2.436 182 K HA 0.434 4.754 4.320 -0.000 0.000 0.282 182 K C -0.530 175.990 176.600 -0.134 0.000 1.044 182 K CA 0.128 56.363 56.287 -0.088 0.000 1.028 182 K CB 0.807 33.284 32.500 -0.038 0.000 0.919 182 K HN 0.219 nan 8.250 nan 0.000 0.474 183 D N 2.128 122.402 120.400 -0.210 0.000 2.441 183 D HA 0.231 4.871 4.640 -0.000 0.000 0.231 183 D C 0.883 176.881 176.300 -0.503 0.000 1.073 183 D CA -0.417 53.434 54.000 -0.248 0.000 0.850 183 D CB 1.252 41.970 40.800 -0.136 0.000 1.062 183 D HN 0.570 nan 8.370 nan 0.000 0.524 184 G N 3.112 111.457 108.800 -0.759 0.000 2.650 184 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.214 184 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.214 184 G C 0.998 175.275 174.900 -1.038 0.000 1.136 184 G CA -0.002 44.133 45.100 -1.607 0.000 0.789 184 G HN 0.427 nan 8.290 nan 0.000 0.536 185 N N 0.196 118.616 118.700 -0.467 0.000 2.238 185 N HA 0.154 4.894 4.740 -0.000 0.000 0.222 185 N C 1.483 176.977 175.510 -0.026 0.000 1.133 185 N CA -0.292 52.687 53.050 -0.119 0.000 0.854 185 N CB 0.745 39.238 38.487 0.009 0.000 1.041 185 N HN 0.289 nan 8.380 nan 0.000 0.510 186 I N 0.656 121.127 120.570 -0.165 0.000 2.530 186 I HA -0.118 4.052 4.170 -0.000 0.000 0.257 186 I C 1.296 177.358 176.117 -0.091 0.000 1.179 186 I CA 0.281 61.519 61.300 -0.103 0.000 1.440 186 I CB -0.161 37.775 38.000 -0.106 0.000 1.087 186 I HN 0.031 nan 8.210 nan 0.000 0.440 190 I N 2.273 122.714 120.570 -0.216 0.000 2.194 190 I HA -0.179 3.991 4.170 -0.000 0.000 0.246 190 I C -0.905 175.149 176.117 -0.105 0.000 1.093 190 I CA 1.800 63.059 61.300 -0.068 0.000 1.355 190 I CB -1.831 36.153 38.000 -0.026 0.000 1.046 190 I HN 0.030 nan 8.210 nan 0.000 0.413 191 P HA -0.138 nan 4.420 nan 0.000 0.215 191 P C 2.197 179.416 177.300 -0.136 0.000 1.153 191 P CA 1.486 64.499 63.100 -0.145 0.000 0.853 191 P CB 0.021 31.624 31.700 -0.162 0.000 0.788 192 I N -2.626 117.822 120.570 -0.203 0.000 2.252 192 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 192 I C 2.199 178.263 176.117 -0.089 0.000 1.102 192 I CA 1.441 62.628 61.300 -0.188 0.000 1.385 192 I CB -0.716 37.112 38.000 -0.287 0.000 1.064 192 I HN -0.070 nan 8.210 nan 0.000 0.414 193 Y N 0.226 120.483 120.300 -0.072 0.000 2.181 193 Y HA -0.208 4.342 4.550 -0.000 0.000 0.288 193 Y C 2.335 178.190 175.900 -0.075 0.000 1.146 193 Y CA 0.874 58.931 58.100 -0.072 0.000 1.164 193 Y CB -0.880 37.533 38.460 -0.078 0.000 0.982 193 Y HN 0.070 nan 8.280 nan 0.000 0.515 194 L N -0.918 120.351 121.223 0.077 0.000 2.083 194 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 194 L C 2.691 179.553 176.870 -0.013 0.000 1.083 194 L CA 1.749 56.593 54.840 0.006 0.000 0.752 194 L CB -1.201 40.841 42.059 -0.028 0.000 0.899 194 L HN 0.193 nan 8.230 nan 0.000 0.433 195 S N -0.717 114.970 115.700 -0.021 0.000 2.355 195 S HA -0.195 4.275 4.470 -0.000 0.000 0.222 195 S C 1.861 176.454 174.600 -0.012 0.000 1.031 195 S CA 1.415 59.599 58.200 -0.027 0.000 0.993 195 S CB -0.128 63.047 63.200 -0.042 0.000 0.859 195 S HN 0.557 nan 8.310 nan 0.000 0.453 196 E N 0.661 120.866 120.200 0.008 0.000 2.118 196 E HA -0.091 4.259 4.350 -0.000 0.000 0.195 196 E C 1.746 178.347 176.600 0.001 0.000 0.992 196 E CA 1.046 57.454 56.400 0.014 0.000 0.804 196 E CB -0.290 29.437 29.700 0.045 0.000 0.741 196 E HN 0.505 nan 8.360 nan 0.000 0.458 197 L N 0.049 121.268 121.223 -0.007 0.000 2.650 197 L HA 0.085 4.425 4.340 -0.000 0.000 0.235 197 L C 1.273 178.121 176.870 -0.037 0.000 1.149 197 L CA 0.362 55.181 54.840 -0.034 0.000 0.887 197 L CB -0.298 41.724 42.059 -0.061 0.000 1.021 197 L HN 0.314 nan 8.230 nan 0.000 0.441 198 G N -0.045 108.741 108.800 -0.024 0.000 2.136 198 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.242 198 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.242 198 G C 0.270 175.155 174.900 -0.025 0.000 0.989 198 G CA 0.098 45.185 45.100 -0.022 0.000 0.682 198 G HN 0.126 nan 8.290 nan 0.000 0.522 199 V N 1.071 120.966 119.914 -0.032 0.000 2.811 199 V HA 0.432 4.552 4.120 -0.000 0.000 0.302 199 V C 0.624 176.702 176.094 -0.027 0.000 1.063 199 V CA -0.096 62.185 62.300 -0.032 0.000 1.088 199 V CB 1.388 33.188 31.823 -0.039 0.000 0.982 199 V HN 0.272 nan 8.190 nan 0.000 0.485 200 K N 2.648 123.036 120.400 -0.020 0.000 2.166 200 K HA 0.413 4.733 4.320 -0.000 0.000 0.245 200 K C 0.276 176.870 176.600 -0.012 0.000 0.967 200 K CA -0.867 55.411 56.287 -0.015 0.000 0.863 200 K CB 0.760 33.256 32.500 -0.006 0.000 1.107 200 K HN 0.693 nan 8.250 nan 0.000 0.436 201 N N 0.703 119.396 118.700 -0.012 0.000 2.727 201 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 201 N C -0.447 175.040 175.510 -0.038 0.000 1.048 201 N CA 0.542 53.589 53.050 -0.005 0.000 0.714 201 N CB -1.295 37.211 38.487 0.032 0.000 0.959 201 N HN 0.536 nan 8.380 nan 0.000 0.544 202 I N 0.596 121.118 120.570 -0.081 0.000 2.648 202 I HA 0.045 4.215 4.170 -0.000 0.000 0.284 202 I C 0.808 176.773 176.117 -0.253 0.000 1.153 202 I CA 0.755 61.959 61.300 -0.159 0.000 1.426 202 I CB 0.550 38.472 38.000 -0.130 0.000 1.381 202 I HN 0.119 nan 8.210 nan 0.000 0.571 203 E N 5.319 125.212 120.200 -0.512 0.000 2.335 203 E HA 0.344 4.694 4.350 -0.000 0.000 0.280 203 E C -1.972 174.115 176.600 -0.855 0.000 0.918 203 E CA -0.686 55.349 56.400 -0.609 0.000 0.765 203 E CB 2.212 31.577 29.700 -0.558 0.000 1.218 203 E HN 0.707 nan 8.360 nan 0.000 0.425 204 C N 4.185 123.236 119.300 -0.415 0.000 2.435 204 C HA 0.740 5.200 4.460 -0.000 0.000 0.333 204 C C -0.978 173.980 174.990 -0.052 0.000 1.202 204 C CA -0.317 58.554 59.018 -0.244 0.000 1.830 204 C CB 0.464 28.107 27.740 -0.163 0.000 2.326 204 C HN 0.741 nan 8.230 nan 0.000 0.507 205 R N 3.781 124.341 120.500 0.100 0.000 2.673 205 R HA 0.579 4.919 4.340 -0.000 0.000 0.281 205 R C -1.616 174.786 176.300 0.170 0.000 0.991 205 R CA -0.636 55.584 56.100 0.199 0.000 0.896 205 R CB 2.033 32.567 30.300 0.390 0.000 1.201 205 R HN 0.570 nan 8.270 nan 0.000 0.457 206 V N 1.689 121.673 119.914 0.117 0.000 2.407 206 V HA 0.124 4.244 4.120 -0.000 0.000 0.278 206 V C 0.813 176.920 176.094 0.022 0.000 1.037 206 V CA -0.371 61.970 62.300 0.069 0.000 0.900 206 V CB 1.553 33.385 31.823 0.014 0.000 0.983 206 V HN 0.810 nan 8.190 nan 0.000 0.459 207 S N 2.800 118.553 115.700 0.088 0.000 2.558 207 S HA -0.043 4.427 4.470 -0.000 0.000 0.293 207 S C 1.096 175.530 174.600 -0.276 0.000 1.292 207 S CA 0.029 58.228 58.200 -0.001 0.000 1.063 207 S CB 0.283 63.621 63.200 0.231 0.000 0.831 207 S HN 0.972 nan 8.310 nan 0.000 0.499 208 D N 2.708 122.727 120.400 -0.636 0.000 2.349 208 D HA 0.026 4.666 4.640 -0.000 0.000 0.224 208 D C 0.337 176.493 176.300 -0.239 0.000 1.029 208 D CA -0.076 53.662 54.000 -0.436 0.000 0.879 208 D CB -0.113 40.363 40.800 -0.541 0.000 0.906 208 D HN 0.303 nan 8.370 nan 0.000 0.528 209 K N 0.481 120.772 120.400 -0.183 0.000 2.451 209 K HA 0.240 4.560 4.320 -0.000 0.000 0.280 209 K C -1.067 175.431 176.600 -0.170 0.000 1.020 209 K CA -0.143 56.065 56.287 -0.132 0.000 1.008 209 K CB 0.710 33.142 32.500 -0.113 0.000 0.917 209 K HN -0.091 nan 8.250 nan 0.000 0.478 210 V N 5.020 124.855 119.914 -0.131 0.000 2.569 210 V HA 0.277 4.397 4.120 -0.000 0.000 0.301 210 V C -0.837 175.221 176.094 -0.061 0.000 1.044 210 V CA -1.055 61.168 62.300 -0.129 0.000 0.874 210 V CB 1.883 33.648 31.823 -0.097 0.000 1.002 210 V HN 0.855 nan 8.190 nan 0.000 0.424 211 N N 3.845 122.509 118.700 -0.060 0.000 2.479 211 N HA 0.604 5.344 4.740 -0.000 0.000 0.285 211 N C -1.189 174.439 175.510 0.197 0.000 1.075 211 N CA -0.386 52.696 53.050 0.053 0.000 0.967 211 N CB 1.359 39.882 38.487 0.061 0.000 1.137 211 N HN 0.606 nan 8.380 nan 0.000 0.472 212 F N 3.266 123.220 119.950 0.008 0.000 2.610 212 F HA 0.408 4.935 4.527 -0.000 0.000 0.355 212 F C -1.509 174.304 175.800 0.022 0.000 1.140 212 F CA -1.527 56.483 58.000 0.016 0.000 1.037 212 F CB 0.519 39.516 39.000 -0.005 0.000 1.287 212 F HN 0.284 nan 8.300 nan 0.000 0.457 213 L N 6.311 127.549 121.223 0.025 0.000 2.342 213 L HA 0.330 4.670 4.340 -0.000 0.000 0.285 213 L C -0.400 176.212 176.870 -0.431 0.000 1.095 213 L CA 0.314 55.068 54.840 -0.143 0.000 0.843 213 L CB -0.103 41.982 42.059 0.043 0.000 1.201 213 L HN 0.491 nan 8.230 nan 0.000 0.445 214 D N 2.298 122.226 120.400 -0.786 0.000 2.380 214 D HA 0.053 4.693 4.640 -0.000 0.000 0.230 214 D C 1.040 177.102 176.300 -0.397 0.000 1.154 214 D CA 0.199 53.662 54.000 -0.894 0.000 0.859 214 D CB 1.615 41.767 40.800 -1.080 0.000 1.045 214 D HN 0.603 nan 8.370 nan 0.000 0.495 215 S N 3.552 119.131 115.700 -0.201 0.000 2.465 215 S HA -0.085 4.385 4.470 -0.000 0.000 0.241 215 S C 0.804 175.325 174.600 -0.133 0.000 1.000 215 S CA 0.566 58.707 58.200 -0.097 0.000 0.964 215 S CB -0.092 63.117 63.200 0.014 0.000 0.763 215 S HN 0.481 nan 8.310 nan 0.000 0.512 219 H N 1.646 120.716 119.070 -0.000 0.000 3.037 219 H HA 0.112 4.668 4.556 -0.000 0.000 0.336 219 H C -0.119 175.199 175.328 -0.016 0.000 1.323 219 H CA -0.447 55.596 56.048 -0.008 0.000 1.159 219 H CB 1.428 31.174 29.762 -0.027 0.000 1.882 219 H HN 0.306 nan 8.280 nan 0.000 0.535 220 N N 0.889 119.397 118.700 -0.320 0.000 2.205 220 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 220 N C 0.786 176.374 175.510 0.130 0.000 1.015 220 N CA 1.364 54.355 53.050 -0.099 0.000 0.862 220 N CB 0.023 38.391 38.487 -0.199 0.000 0.986 220 N HN 0.500 nan 8.380 nan 0.000 0.429 221 D N 0.280 120.951 120.400 0.452 0.000 2.144 221 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 221 D C 1.827 178.187 176.300 0.099 0.000 0.984 221 D CA 0.756 54.887 54.000 0.219 0.000 0.834 221 D CB -0.005 40.859 40.800 0.106 0.000 0.955 221 D HN 0.188 nan 8.370 nan 0.000 0.465 222 K N 0.871 121.321 120.400 0.082 0.000 2.057 222 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 222 K C 1.489 178.109 176.600 0.032 0.000 1.050 222 K CA 0.692 56.979 56.287 -0.001 0.000 0.935 222 K CB -0.034 32.429 32.500 -0.062 0.000 0.715 222 K HN 0.035 nan 8.250 nan 0.000 0.439 223 N N 1.757 120.482 118.700 0.042 0.000 2.166 223 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 223 N C 1.322 176.892 175.510 0.100 0.000 1.019 223 N CA 1.226 54.311 53.050 0.059 0.000 0.856 223 N CB -0.403 38.099 38.487 0.025 0.000 0.993 223 N HN 0.249 nan 8.380 nan 0.000 0.426 224 D N 0.705 121.151 120.400 0.076 0.000 2.144 224 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 224 D C 2.052 178.392 176.300 0.067 0.000 0.978 224 D CA 0.317 54.358 54.000 0.068 0.000 0.833 224 D CB -0.318 40.518 40.800 0.060 0.000 0.961 224 D HN 0.131 nan 8.370 nan 0.000 0.470 225 L N 0.088 121.352 121.223 0.069 0.000 2.046 225 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 225 L C 2.182 179.098 176.870 0.076 0.000 1.077 225 L CA 1.544 56.419 54.840 0.059 0.000 0.747 225 L CB -0.913 41.173 42.059 0.044 0.000 0.896 225 L HN -0.002 nan 8.230 nan 0.000 0.432 226 Y N 0.338 120.632 120.300 -0.010 0.000 2.181 226 Y HA -0.295 4.255 4.550 -0.000 0.000 0.288 226 Y C 2.822 178.721 175.900 -0.001 0.000 1.146 226 Y CA 2.301 60.394 58.100 -0.012 0.000 1.164 226 Y CB -0.428 38.018 38.460 -0.023 0.000 0.982 226 Y HN 0.503 nan 8.280 nan 0.000 0.515 227 Q N -0.538 119.255 119.800 -0.011 0.000 2.061 227 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 227 Q C 2.279 178.222 176.000 -0.095 0.000 0.984 227 Q CA 2.339 58.100 55.803 -0.070 0.000 0.846 227 Q CB -0.234 28.517 28.738 0.023 0.000 0.902 227 Q HN 0.477 nan 8.270 nan 0.000 0.421 228 S N 0.537 116.212 115.700 -0.041 0.000 2.368 228 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 228 S C 1.796 176.367 174.600 -0.048 0.000 1.030 228 S CA 0.992 59.181 58.200 -0.017 0.000 0.999 228 S CB -0.278 62.931 63.200 0.015 0.000 0.844 228 S HN 0.265 nan 8.310 nan 0.000 0.459 229 L N 1.856 123.024 121.223 -0.093 0.000 2.012 229 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 229 L C 2.288 179.054 176.870 -0.174 0.000 1.073 229 L CA 1.730 56.502 54.840 -0.112 0.000 0.748 229 L CB -0.759 41.220 42.059 -0.133 0.000 0.891 229 L HN 0.131 nan 8.230 nan 0.000 0.431 230 K N -0.206 120.011 120.400 -0.305 0.000 2.097 230 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 230 K C 1.939 178.467 176.600 -0.120 0.000 1.050 230 K CA 1.049 57.178 56.287 -0.264 0.000 0.938 230 K CB -0.353 31.928 32.500 -0.365 0.000 0.718 230 K HN 0.479 nan 8.250 nan 0.000 0.442 231 E N 0.877 121.028 120.200 -0.082 0.000 2.204 231 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 231 E C 1.466 178.075 176.600 0.015 0.000 0.990 231 E CA 0.569 56.957 56.400 -0.020 0.000 0.821 231 E CB 0.109 29.809 29.700 0.001 0.000 0.750 231 E HN 0.222 nan 8.360 nan 0.000 0.477 232 E N -0.447 119.766 120.200 0.021 0.000 2.482 232 E HA -0.031 4.319 4.350 -0.000 0.000 0.196 232 E C 1.227 177.858 176.600 0.052 0.000 1.047 232 E CA 0.663 57.110 56.400 0.078 0.000 0.869 232 E CB 0.619 30.391 29.700 0.121 0.000 0.836 232 E HN 0.410 nan 8.360 nan 0.000 0.520 233 G N 1.191 109.990 108.800 -0.002 0.000 2.157 233 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.239 233 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.239 233 G C 0.332 175.205 174.900 -0.046 0.000 0.982 233 G CA -0.046 45.043 45.100 -0.018 0.000 0.650 233 G HN 0.156 nan 8.290 nan 0.000 0.527 234 I N 1.018 121.545 120.570 -0.070 0.000 2.683 234 I HA 0.364 4.534 4.170 -0.000 0.000 0.286 234 I C 1.675 177.625 176.117 -0.280 0.000 1.175 234 I CA 1.189 62.417 61.300 -0.119 0.000 1.429 234 I CB -0.194 37.736 38.000 -0.117 0.000 1.371 234 I HN 1.539 nan 8.210 nan 0.000 0.569 235 A N 4.645 127.222 122.820 -0.404 0.000 2.687 235 A HA -0.103 4.217 4.320 -0.000 0.000 0.299 235 A C 0.922 178.414 177.584 -0.154 0.000 1.497 235 A CA 0.704 52.377 52.037 -0.608 0.000 0.751 235 A CB -2.066 16.117 19.000 -1.362 0.000 1.048 235 A HN 1.134 nan 8.150 nan 0.000 0.464 236 G N -0.447 108.295 108.800 -0.097 0.000 2.507 236 G HA2 0.461 4.421 3.960 -0.000 0.000 0.271 236 G HA3 0.461 4.421 3.960 -0.000 0.000 0.271 236 G C -0.122 174.582 174.900 -0.325 0.000 1.189 236 G CA 0.251 45.284 45.100 -0.113 0.000 0.859 236 G HN 0.569 nan 8.290 nan 0.000 0.542 237 D N 1.016 120.976 120.400 -0.735 0.000 2.450 237 D HA 0.051 4.691 4.640 -0.000 0.000 0.247 237 D C -0.557 175.460 176.300 -0.471 0.000 1.162 237 D CA -1.344 51.956 54.000 -1.168 0.000 0.879 237 D CB 1.628 41.767 40.800 -1.103 0.000 1.163 237 D HN 0.109 nan 8.370 nan 0.000 0.472 238 P HA 0.035 nan 4.420 nan 0.000 0.223 238 P C 0.822 178.149 177.300 0.045 0.000 1.151 238 P CA 0.800 63.806 63.100 -0.157 0.000 0.787 238 P CB 0.273 31.664 31.700 -0.515 0.000 0.788 239 G N 0.876 109.650 108.800 -0.042 0.000 2.542 239 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.235 239 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.235 239 G C -0.918 174.056 174.900 0.124 0.000 1.286 239 G CA -0.017 45.106 45.100 0.038 0.000 0.904 239 G HN 0.477 nan 8.290 nan 0.000 0.577 240 D N 0.329 120.788 120.400 0.099 0.000 2.450 240 D HA 0.315 4.955 4.640 -0.000 0.000 0.247 240 D C 1.544 177.860 176.300 0.027 0.000 1.162 240 D CA 0.783 54.821 54.000 0.063 0.000 0.879 240 D CB 0.940 41.764 40.800 0.041 0.000 1.163 240 D HN 0.674 nan 8.370 nan 0.000 0.472 241 K N 2.928 123.239 120.400 -0.148 0.000 2.009 241 K HA -0.281 4.039 4.320 -0.000 0.000 0.210 241 K C 1.767 178.184 176.600 -0.305 0.000 1.049 241 K CA 1.476 57.388 56.287 -0.626 0.000 0.929 241 K CB -0.008 32.056 32.500 -0.726 0.000 0.714 241 K HN 0.650 nan 8.250 nan 0.000 0.440 242 Q N 0.347 120.066 119.800 -0.135 0.000 2.061 242 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 242 Q C 2.162 178.166 176.000 0.008 0.000 0.984 242 Q CA 1.840 57.618 55.803 -0.043 0.000 0.846 242 Q CB 0.042 28.770 28.738 -0.015 0.000 0.902 242 Q HN 0.440 nan 8.270 nan 0.000 0.421 243 Q N -0.732 119.084 119.800 0.026 0.000 2.124 243 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 243 Q C 1.862 177.902 176.000 0.066 0.000 0.977 243 Q CA 1.346 57.174 55.803 0.042 0.000 0.850 243 Q CB -0.149 28.618 28.738 0.048 0.000 0.901 243 Q HN 0.387 nan 8.270 nan 0.000 0.429 244 F N 0.627 120.550 119.950 -0.045 0.000 2.084 244 F HA -0.214 4.313 4.527 -0.000 0.000 0.296 244 F C 2.070 177.851 175.800 -0.032 0.000 1.111 244 F CA 1.151 59.145 58.000 -0.010 0.000 1.224 244 F CB -0.281 38.758 39.000 0.064 0.000 0.991 244 F HN -0.215 nan 8.300 nan 0.000 0.471 245 V N 0.687 120.726 119.914 0.209 0.000 2.287 245 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 245 V C 2.225 178.326 176.094 0.013 0.000 1.053 245 V CA 2.369 64.720 62.300 0.085 0.000 1.027 245 V CB -0.860 30.959 31.823 -0.007 0.000 0.646 245 V HN 0.372 nan 8.190 nan 0.000 0.447 246 E N -0.151 120.061 120.200 0.021 0.000 2.110 246 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 246 E C 2.432 179.014 176.600 -0.029 0.000 0.988 246 E CA 1.117 57.526 56.400 0.014 0.000 0.804 246 E CB -0.226 29.486 29.700 0.019 0.000 0.745 246 E HN 0.462 nan 8.360 nan 0.000 0.458 247 R N 0.596 121.052 120.500 -0.075 0.000 2.081 247 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 247 R C 2.157 178.372 176.300 -0.142 0.000 1.131 247 R CA 0.943 56.974 56.100 -0.115 0.000 0.960 247 R CB -0.040 30.156 30.300 -0.173 0.000 0.856 247 R HN 0.095 nan 8.270 nan 0.000 0.436 248 L N 0.547 121.651 121.223 -0.198 0.000 2.072 248 L HA -0.054 4.286 4.340 -0.000 0.000 0.205 248 L C 2.174 179.000 176.870 -0.074 0.000 1.079 248 L CA 1.315 56.054 54.840 -0.168 0.000 0.752 248 L CB -0.263 41.673 42.059 -0.205 0.000 0.906 248 L HN 0.189 nan 8.230 nan 0.000 0.436 249 I N -0.608 119.938 120.570 -0.040 0.000 2.264 249 I HA -0.326 3.844 4.170 -0.000 0.000 0.248 249 I C 2.358 178.473 176.117 -0.003 0.000 1.111 249 I CA 1.257 62.557 61.300 0.000 0.000 1.382 249 I CB -0.487 37.537 38.000 0.039 0.000 1.060 249 I HN 0.238 nan 8.210 nan 0.000 0.418 250 A N 0.355 123.167 122.820 -0.013 0.000 2.209 250 A HA -0.075 4.245 4.320 -0.000 0.000 0.212 250 A C 2.137 179.717 177.584 -0.007 0.000 1.158 250 A CA 0.917 52.950 52.037 -0.007 0.000 0.742 250 A CB -0.440 18.554 19.000 -0.010 0.000 0.790 250 A HN 0.371 nan 8.150 nan 0.000 0.472 251 R N -1.564 118.927 120.500 -0.016 0.000 2.362 251 R HA 0.273 4.613 4.340 -0.000 0.000 0.227 251 R C 0.900 177.201 176.300 0.002 0.000 0.905 251 R CA 0.556 56.653 56.100 -0.004 0.000 1.067 251 R CB 0.332 30.625 30.300 -0.012 0.000 1.078 251 R HN 0.577 nan 8.270 nan 0.000 0.516 252 G N 0.804 109.604 108.800 -0.001 0.000 2.145 252 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.145 252 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.145 252 G C -0.249 174.649 174.900 -0.003 0.000 1.017 252 G CA -0.652 44.450 45.100 0.003 0.000 0.682 252 G HN 0.076 nan 8.290 nan 0.000 0.504 253 L N 1.230 122.448 121.223 -0.008 0.000 2.333 253 L HA 0.724 5.064 4.340 -0.000 0.000 0.269 253 L C 1.379 178.257 176.870 0.013 0.000 1.010 253 L CA -0.596 54.239 54.840 -0.009 0.000 0.818 253 L CB 1.876 43.916 42.059 -0.030 0.000 1.306 253 L HN 0.342 nan 8.230 nan 0.000 0.430 254 T N -2.685 111.882 114.554 0.022 0.000 2.732 254 T HA 0.024 4.374 4.350 -0.000 0.000 0.287 254 T C 0.843 175.592 174.700 0.083 0.000 0.993 254 T CA 0.078 62.213 62.100 0.059 0.000 0.966 254 T CB 0.558 69.461 68.868 0.058 0.000 1.047 254 T HN 0.546 nan 8.240 nan 0.000 0.527 255 Y N 0.348 120.654 120.300 0.009 0.000 2.220 255 Y HA -0.011 4.539 4.550 0.000 0.000 0.291 255 Y C 2.162 178.077 175.900 0.025 0.000 1.129 255 Y CA 1.712 59.822 58.100 0.015 0.000 1.161 255 Y CB -0.328 38.137 38.460 0.009 0.000 0.997 255 Y HN 0.639 nan 8.280 nan 0.000 0.522 256 D N -0.156 120.295 120.400 0.086 0.000 2.264 256 D HA -0.146 4.494 4.640 -0.000 0.000 0.208 256 D C 1.283 177.552 176.300 -0.052 0.000 0.966 256 D CA 1.093 55.096 54.000 0.005 0.000 0.864 256 D CB -0.216 40.630 40.800 0.077 0.000 0.933 256 D HN 0.618 nan 8.370 nan 0.000 0.499 257 N N 0.406 119.083 118.700 -0.038 0.000 2.220 257 N HA -0.024 4.716 4.740 -0.000 0.000 0.182 257 N C 1.908 177.397 175.510 -0.035 0.000 1.023 257 N CA 0.683 53.713 53.050 -0.034 0.000 0.856 257 N CB 0.131 38.604 38.487 -0.024 0.000 0.997 257 N HN 0.003 nan 8.380 nan 0.000 0.429 258 A N 1.437 124.225 122.820 -0.053 0.000 1.972 258 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 258 A C 2.107 179.713 177.584 0.036 0.000 1.169 258 A CA 0.894 52.934 52.037 0.005 0.000 0.635 258 A CB -0.614 18.365 19.000 -0.035 0.000 0.810 258 A HN 0.262 nan 8.150 nan 0.000 0.446 259 L N -0.917 120.206 121.223 -0.167 0.000 2.044 259 L HA -0.125 4.215 4.340 -0.000 0.000 0.205 259 L C 2.972 179.839 176.870 -0.005 0.000 1.075 259 L CA 1.231 55.976 54.840 -0.157 0.000 0.747 259 L CB -0.443 41.399 42.059 -0.361 0.000 0.903 259 L HN 0.424 nan 8.230 nan 0.000 0.435 260 A N -0.635 122.169 122.820 -0.027 0.000 1.940 260 A HA -0.312 4.008 4.320 -0.000 0.000 0.219 260 A C 2.084 179.669 177.584 0.003 0.000 1.176 260 A CA 1.989 54.019 52.037 -0.011 0.000 0.631 260 A CB -0.559 18.427 19.000 -0.023 0.000 0.814 260 A HN 0.538 nan 8.150 nan 0.000 0.446 261 Q N -1.404 118.425 119.800 0.048 0.000 2.079 261 Q HA -0.190 4.150 4.340 -0.000 0.000 0.200 261 Q C 1.843 177.873 176.000 0.051 0.000 0.974 261 Q CA 2.233 58.092 55.803 0.094 0.000 0.840 261 Q CB -0.643 28.218 28.738 0.204 0.000 0.898 261 Q HN 0.717 nan 8.270 nan 0.000 0.430 262 Y N 1.039 121.270 120.300 -0.115 0.000 2.114 262 Y HA -0.170 4.380 4.550 -0.000 0.000 0.284 262 Y C 1.783 177.484 175.900 -0.332 0.000 1.143 262 Y CA 2.321 60.073 58.100 -0.580 0.000 1.135 262 Y CB -0.164 37.996 38.460 -0.499 0.000 0.980 262 Y HN 0.239 nan 8.280 nan 0.000 0.499 263 E N -0.039 120.061 120.200 -0.166 0.000 2.204 263 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 263 E C 2.277 178.778 176.600 -0.165 0.000 0.990 263 E CA 0.758 57.051 56.400 -0.178 0.000 0.821 263 E CB -0.262 29.431 29.700 -0.012 0.000 0.750 263 E HN 0.613 nan 8.360 nan 0.000 0.477 264 A N 1.537 124.285 122.820 -0.121 0.000 1.873 264 A HA -0.205 4.115 4.320 -0.000 0.000 0.215 264 A C 1.932 179.498 177.584 -0.030 0.000 1.186 264 A CA 1.222 53.223 52.037 -0.060 0.000 0.616 264 A CB -0.313 18.646 19.000 -0.068 0.000 0.823 264 A HN 0.126 nan 8.150 nan 0.000 0.442 265 E N -0.775 119.355 120.200 -0.117 0.000 2.150 265 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 265 E C 1.898 178.437 176.600 -0.102 0.000 0.985 265 E CA 1.052 57.410 56.400 -0.069 0.000 0.814 265 E CB -0.198 29.407 29.700 -0.159 0.000 0.752 265 E HN 0.485 nan 8.360 nan 0.000 0.466 266 L N 1.146 122.178 121.223 -0.319 0.000 2.056 266 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 266 L C 2.335 179.201 176.870 -0.006 0.000 1.078 266 L CA 1.578 56.271 54.840 -0.244 0.000 0.749 266 L CB -0.251 41.514 42.059 -0.490 0.000 0.901 266 L HN -0.109 nan 8.230 nan 0.000 0.433 267 R N -0.977 119.523 120.500 0.000 0.000 2.081 267 R HA -0.213 4.127 4.340 -0.000 0.000 0.235 267 R C 2.115 178.503 176.300 0.146 0.000 1.131 267 R CA 1.757 57.897 56.100 0.067 0.000 0.960 267 R CB -1.096 29.255 30.300 0.085 0.000 0.856 267 R HN 0.411 nan 8.270 nan 0.000 0.436 268 F N 0.107 120.057 119.950 -0.001 0.000 2.186 268 F HA -0.061 4.466 4.527 0.000 0.000 0.299 268 F C 1.777 177.555 175.800 -0.037 0.000 1.090 268 F CA 0.684 58.640 58.000 -0.074 0.000 1.307 268 F CB -0.917 38.097 39.000 0.023 0.000 1.019 268 F HN 0.107 nan 8.300 nan 0.000 0.489 269 F N 1.364 121.269 119.950 -0.074 0.000 2.171 269 F HA -0.149 4.378 4.527 -0.000 0.000 0.300 269 F C 2.094 177.834 175.800 -0.099 0.000 1.090 269 F CA 1.843 59.745 58.000 -0.162 0.000 1.293 269 F CB -0.557 38.363 39.000 -0.133 0.000 1.013 269 F HN -0.098 nan 8.300 nan 0.000 0.486 270 K N -0.391 119.889 120.400 -0.200 0.000 2.305 270 K HA 0.170 4.490 4.320 -0.000 0.000 0.199 270 K C 2.150 178.675 176.600 -0.125 0.000 1.047 270 K CA 0.723 56.853 56.287 -0.262 0.000 0.976 270 K CB -0.169 32.261 32.500 -0.117 0.000 0.765 270 K HN 0.287 nan 8.250 nan 0.000 0.474 271 A N 1.157 123.932 122.820 -0.074 0.000 1.935 271 A HA 0.026 4.346 4.320 -0.000 0.000 0.214 271 A C 0.846 178.338 177.584 -0.155 0.000 1.178 271 A CA 0.173 52.174 52.037 -0.060 0.000 0.640 271 A CB -0.080 18.872 19.000 -0.081 0.000 0.825 271 A HN 0.182 nan 8.150 nan 0.000 0.447 272 L N 1.673 122.776 121.223 -0.199 0.000 2.360 272 L HA 0.480 4.820 4.340 -0.000 0.000 0.276 272 L C -0.330 176.454 176.870 -0.144 0.000 1.121 272 L CA 0.175 54.858 54.840 -0.260 0.000 0.845 272 L CB 0.060 41.912 42.059 -0.345 0.000 1.143 272 L HN 0.648 nan 8.230 nan 0.000 0.452 273 H N 1.986 121.051 119.070 -0.008 0.000 2.960 273 H HA 0.319 4.875 4.556 -0.000 0.000 0.323 273 H C 0.299 175.391 175.328 -0.394 0.000 1.326 273 H CA -0.853 55.142 56.048 -0.088 0.000 1.124 273 H CB 0.142 29.846 29.762 -0.096 0.000 1.853 273 H HN 0.376 nan 8.280 nan 0.000 0.536 274 L N 0.113 120.920 121.223 -0.692 0.000 2.137 274 L HA -0.154 4.186 4.340 -0.000 0.000 0.213 274 L C 1.096 177.753 176.870 -0.356 0.000 1.085 274 L CA 2.122 56.411 54.840 -0.918 0.000 0.760 274 L CB -0.962 40.671 42.059 -0.709 0.000 0.893 274 L HN 0.760 nan 8.230 nan 0.000 0.434 275 H N -1.650 117.403 119.070 -0.029 0.000 2.547 275 H HA 0.264 4.820 4.556 0.000 0.000 0.266 275 H C 1.086 176.411 175.328 -0.005 0.000 0.988 275 H CA 0.224 56.300 56.048 0.048 0.000 1.147 275 H CB -0.319 29.521 29.762 0.131 0.000 1.365 275 H HN 0.264 nan 8.280 nan 0.000 0.589 276 S N -0.279 115.381 115.700 -0.066 0.000 2.600 276 S HA 0.277 4.747 4.470 -0.000 0.000 0.265 276 S C 0.466 175.040 174.600 -0.044 0.000 1.325 276 S CA -0.585 57.523 58.200 -0.154 0.000 1.002 276 S CB 1.106 64.103 63.200 -0.338 0.000 0.921 276 S HN 0.187 nan 8.310 nan 0.000 0.554 277 S N 1.107 116.814 115.700 0.011 0.000 2.498 277 S HA 0.563 5.033 4.470 -0.000 0.000 0.324 277 S C -1.016 173.675 174.600 0.153 0.000 1.071 277 S CA -0.537 57.724 58.200 0.101 0.000 1.113 277 S CB 0.276 63.572 63.200 0.160 0.000 0.976 277 S HN 0.470 nan 8.310 nan 0.000 0.462 278 L N 5.419 126.767 121.223 0.208 0.000 2.386 278 L HA 0.758 5.098 4.340 -0.000 0.000 0.271 278 L C -1.349 175.718 176.870 0.328 0.000 0.993 278 L CA -0.461 54.526 54.840 0.245 0.000 0.819 278 L CB 1.843 44.039 42.059 0.229 0.000 1.294 278 L HN 0.389 nan 8.230 nan 0.000 0.414 279 V N 4.827 124.899 119.914 0.263 0.000 2.487 279 V HA 0.505 4.625 4.120 -0.000 0.000 0.298 279 V C -1.442 174.750 176.094 0.163 0.000 1.028 279 V CA -0.642 61.774 62.300 0.193 0.000 0.860 279 V CB 1.420 33.266 31.823 0.038 0.000 0.991 279 V HN 0.676 nan 8.190 nan 0.000 0.427 280 Y N 3.828 124.080 120.300 -0.080 0.000 2.361 280 Y HA 0.750 5.300 4.550 -0.000 0.000 0.328 280 Y C -0.440 175.333 175.900 -0.212 0.000 1.044 280 Y CA -1.245 56.687 58.100 -0.279 0.000 1.085 280 Y CB 1.791 40.028 38.460 -0.372 0.000 1.194 280 Y HN 0.744 nan 8.280 nan 0.000 0.438 281 A N 8.489 131.063 122.820 -0.410 0.000 2.316 281 A HA 0.551 4.871 4.320 -0.000 0.000 0.324 281 A C -2.346 174.912 177.584 -0.543 0.000 1.375 281 A CA -1.844 49.934 52.037 -0.433 0.000 0.882 281 A CB 0.668 19.550 19.000 -0.196 0.000 1.152 281 A HN 0.671 nan 8.150 nan 0.000 0.512 282 P HA -0.203 nan 4.420 nan 0.000 0.219 282 P C 0.541 177.815 177.300 -0.042 0.000 1.144 282 P CA 1.087 63.939 63.100 -0.413 0.000 0.806 282 P CB -0.043 31.505 31.700 -0.254 0.000 0.771 286 I N 3.110 123.715 120.570 0.058 0.000 2.337 286 I HA 0.316 4.486 4.170 -0.000 0.000 0.285 286 I C -0.388 175.788 176.117 0.098 0.000 1.041 286 I CA -0.545 60.724 61.300 -0.052 0.000 1.199 286 I CB 1.656 39.619 38.000 -0.063 0.000 1.370 286 I HN 0.379 nan 8.210 nan 0.000 0.470 287 T N 6.603 121.175 114.554 0.031 0.000 2.824 287 T HA 0.704 5.054 4.350 -0.000 0.000 0.280 287 T C -0.500 174.261 174.700 0.101 0.000 0.995 287 T CA -0.345 61.740 62.100 -0.025 0.000 1.009 287 T CB 0.931 69.751 68.868 -0.080 0.000 0.955 287 T HN 0.371 nan 8.240 nan 0.000 0.452 288 F N -0.444 119.482 119.950 -0.041 0.000 2.645 288 F HA 0.942 5.469 4.527 0.000 0.000 0.310 288 F C -0.016 175.746 175.800 -0.062 0.000 1.102 288 F CA -1.239 56.709 58.000 -0.087 0.000 0.952 288 F CB 1.256 40.172 39.000 -0.141 0.000 1.326 288 F HN 0.826 nan 8.300 nan 0.000 0.456 289 G N 0.074 108.932 108.800 0.097 0.000 2.606 289 G HA2 0.583 4.543 3.960 -0.000 0.000 0.300 289 G HA3 0.583 4.543 3.960 -0.000 0.000 0.300 289 G C -2.274 172.644 174.900 0.029 0.000 1.360 289 G CA -0.993 44.122 45.100 0.026 0.000 0.783 289 G HN 0.727 nan 8.290 nan 0.000 0.484 290 E N -0.430 119.777 120.200 0.012 0.000 2.227 290 E HA 0.442 4.792 4.350 -0.000 0.000 0.268 290 E C -0.586 176.009 176.600 -0.009 0.000 0.907 290 E CA -0.911 55.490 56.400 0.003 0.000 0.786 290 E CB 2.433 32.142 29.700 0.014 0.000 1.191 290 E HN 0.176 nan 8.360 nan 0.000 0.411 291 I N 2.256 122.820 120.570 -0.010 0.000 2.337 291 I HA 0.051 4.221 4.170 -0.000 0.000 0.291 291 I C 0.740 176.855 176.117 -0.002 0.000 1.046 291 I CA -0.056 61.238 61.300 -0.010 0.000 1.324 291 I CB 0.272 38.269 38.000 -0.006 0.000 1.409 291 I HN 0.578 nan 8.210 nan 0.000 0.494 292 E N 4.833 125.031 120.200 -0.003 0.000 2.868 292 E HA -0.064 4.286 4.350 -0.000 0.000 0.246 292 E C -0.139 176.465 176.600 0.006 0.000 0.962 292 E CA -0.015 56.386 56.400 0.002 0.000 0.955 292 E CB 0.515 30.216 29.700 0.001 0.000 0.903 292 E HN 0.618 nan 8.360 nan 0.000 0.524 293 C N 0.000 119.303 119.300 0.006 0.000 2.653 293 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 293 C CA 0.000 59.022 59.018 0.007 0.000 1.963 293 C CB 0.000 27.743 27.740 0.006 0.000 2.134 293 C HN 0.000 nan 8.230 nan 0.000 0.568