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 3i0m_1_A DATA FIRST_RESID 2 DATA SEQUENCE WIIEAEGDIL KGKSRILFPG TYIVGRNVSD DSSHIQVISK SISKRHARFT DATA SEQUENCE ILTPSEKDYF TGGPCEFEVK DLDTKFGTKV NEKVVGQNGD SYKEKDLKIQ DATA SEQUENCE LGKCPFTINA YWRSXCIQFD NPEXLSQWAS NLNLLGIPTG LRDSDATTHF DATA SEQUENCE VXNRQAGSSI TVGTXYAFLK KTVIIDDSYL QYLSTVKESV IEDASLXPDA DATA SEQUENCE LECFKNIIKN NDQFPSSPED CINSLEGFSC AXLNTSSESH HLLELLGLRI DATA SEQUENCE STFXSLGDID KELISKTDFV VLNNAVYDSE KISFPEGIFC LTIEQLWKII DATA SEQUENCE IERNSRELIS KEIERLKY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 W HA 0.000 nan 4.660 nan 0.000 0.303 2 W C 0.000 176.349 176.519 -0.284 0.000 1.175 2 W CA 0.000 57.324 57.345 -0.035 0.000 1.226 2 W CB 0.000 29.582 29.460 0.203 0.000 1.126 3 I N 5.343 125.801 120.570 -0.186 0.000 2.493 3 I HA 0.600 4.770 4.170 0.001 0.000 0.298 3 I C 0.123 176.111 176.117 -0.216 0.000 0.998 3 I CA -1.212 59.856 61.300 -0.387 0.000 1.137 3 I CB 1.191 38.700 38.000 -0.818 0.000 1.310 3 I HN 0.285 nan 8.210 nan 0.000 0.445 4 I N 2.245 122.760 120.570 -0.092 0.000 2.646 4 I HA 0.758 4.928 4.170 0.001 0.000 0.299 4 I C -0.868 175.277 176.117 0.048 0.000 1.036 4 I CA -0.389 60.921 61.300 0.016 0.000 1.074 4 I CB 2.201 40.229 38.000 0.046 0.000 1.258 4 I HN 0.567 nan 8.210 nan 0.000 0.430 5 E N 4.233 124.493 120.200 0.099 0.000 2.392 5 E HA 0.782 5.133 4.350 0.001 0.000 0.279 5 E C -2.254 174.392 176.600 0.076 0.000 0.964 5 E CA -0.912 55.547 56.400 0.098 0.000 0.777 5 E CB 2.614 32.414 29.700 0.166 0.000 1.249 5 E HN 1.012 nan 8.360 nan 0.000 0.449 6 A N 2.256 125.104 122.820 0.046 0.000 2.515 6 A HA 0.505 4.826 4.320 0.001 0.000 0.298 6 A C -0.607 176.974 177.584 -0.005 0.000 1.059 6 A CA -0.548 51.510 52.037 0.034 0.000 0.698 6 A CB 1.693 20.712 19.000 0.031 0.000 1.289 6 A HN 0.572 nan 8.150 nan 0.000 0.404 7 E N 0.840 121.045 120.200 0.009 0.000 2.338 7 E HA 0.436 4.786 4.350 0.001 0.000 0.231 7 E C 0.627 177.084 176.600 -0.239 0.000 1.231 7 E CA 0.715 57.097 56.400 -0.031 0.000 1.490 7 E CB 0.031 29.768 29.700 0.062 0.000 1.360 7 E HN 0.877 nan 8.360 nan 0.000 0.435 8 G N -0.791 107.766 108.800 -0.403 0.000 3.214 8 G HA2 0.041 4.002 3.960 0.001 0.000 0.188 8 G HA3 0.041 4.002 3.960 0.001 0.000 0.188 8 G C -0.265 174.406 174.900 -0.382 0.000 1.126 8 G CA -0.355 44.280 45.100 -0.775 0.000 0.796 8 G HN 0.176 nan 8.290 nan 0.000 0.631 9 D N 0.007 120.206 120.400 -0.335 0.000 2.388 9 D HA 0.062 4.702 4.640 0.001 0.000 0.221 9 D C 2.115 178.347 176.300 -0.113 0.000 1.133 9 D CA -0.117 53.782 54.000 -0.168 0.000 0.831 9 D CB 0.352 41.077 40.800 -0.127 0.000 0.962 9 D HN 0.368 nan 8.370 nan 0.000 0.502 10 I N -2.473 118.023 120.570 -0.124 0.000 2.761 10 I HA 0.023 4.193 4.170 0.001 0.000 0.261 10 I C 1.235 177.342 176.117 -0.016 0.000 1.198 10 I CA 0.703 61.975 61.300 -0.046 0.000 1.482 10 I CB 0.061 38.060 38.000 -0.002 0.000 1.100 10 I HN -0.129 nan 8.210 nan 0.000 0.445 11 L N 1.422 122.632 121.223 -0.022 0.000 2.965 11 L HA 0.334 4.675 4.340 0.001 0.000 0.254 11 L C 0.366 177.231 176.870 -0.009 0.000 1.220 11 L CA -0.159 54.680 54.840 -0.002 0.000 1.023 11 L CB 0.024 42.090 42.059 0.013 0.000 1.355 11 L HN 0.174 nan 8.230 nan 0.000 0.545 12 K N -0.307 120.080 120.400 -0.022 0.000 3.500 12 K HA -0.212 4.108 4.320 0.001 0.000 0.313 12 K C 0.953 177.539 176.600 -0.023 0.000 1.338 12 K CA 0.767 57.042 56.287 -0.020 0.000 0.963 12 K CB -1.945 30.551 32.500 -0.006 0.000 1.267 12 K HN 0.625 nan 8.250 nan 0.000 0.448 13 G N 0.656 109.438 108.800 -0.030 0.000 2.160 13 G HA2 -0.317 3.644 3.960 0.001 0.000 0.244 13 G HA3 -0.317 3.644 3.960 0.001 0.000 0.244 13 G C -0.233 174.661 174.900 -0.009 0.000 1.022 13 G CA 0.846 45.931 45.100 -0.025 0.000 0.741 13 G HN 0.305 nan 8.290 nan 0.000 0.508 14 K N 0.428 120.827 120.400 -0.003 0.000 2.345 14 K HA 0.561 4.882 4.320 0.001 0.000 0.255 14 K C 0.030 176.635 176.600 0.008 0.000 0.934 14 K CA -0.593 55.697 56.287 0.004 0.000 0.801 14 K CB 1.699 34.203 32.500 0.005 0.000 1.137 14 K HN 0.112 nan 8.250 nan 0.000 0.424 15 S N 2.343 118.049 115.700 0.010 0.000 2.580 15 S HA 0.320 4.790 4.470 0.001 0.000 0.274 15 S C -0.205 174.379 174.600 -0.026 0.000 1.329 15 S CA -0.566 57.637 58.200 0.005 0.000 1.036 15 S CB 0.445 63.655 63.200 0.017 0.000 0.919 15 S HN 0.351 nan 8.310 nan 0.000 0.515 16 R N 1.810 122.278 120.500 -0.053 0.000 2.621 16 R HA 0.486 4.827 4.340 0.001 0.000 0.292 16 R C -0.859 175.340 176.300 -0.169 0.000 0.969 16 R CA -0.675 55.372 56.100 -0.088 0.000 0.887 16 R CB 0.786 31.043 30.300 -0.072 0.000 1.180 16 R HN 0.491 nan 8.270 nan 0.000 0.450 17 I N 4.035 124.456 120.570 -0.248 0.000 2.331 17 I HA 0.305 4.476 4.170 0.001 0.000 0.292 17 I C 0.355 176.167 176.117 -0.507 0.000 0.998 17 I CA -0.563 60.476 61.300 -0.435 0.000 1.267 17 I CB 0.852 38.450 38.000 -0.671 0.000 1.386 17 I HN 0.340 nan 8.210 nan 0.000 0.476 18 L N 6.796 127.788 121.223 -0.385 0.000 2.287 18 L HA 0.375 4.715 4.340 0.001 0.000 0.280 18 L C -0.263 176.550 176.870 -0.095 0.000 1.055 18 L CA -0.473 54.172 54.840 -0.326 0.000 0.863 18 L CB 0.134 41.950 42.059 -0.406 0.000 1.245 18 L HN 0.330 nan 8.230 nan 0.000 0.432 19 F N 3.182 123.262 119.950 0.217 0.000 2.444 19 F HA 0.274 4.802 4.527 0.001 0.000 0.331 19 F C -1.543 174.416 175.800 0.264 0.000 1.167 19 F CA -2.258 55.872 58.000 0.217 0.000 1.262 19 F CB -0.345 38.749 39.000 0.157 0.000 1.196 19 F HN 0.273 nan 8.300 nan 0.000 0.583 20 P HA 0.241 nan 4.420 nan 0.000 0.261 20 P C 0.082 177.487 177.300 0.174 0.000 1.173 20 P CA 0.800 64.055 63.100 0.259 0.000 0.760 20 P CB 0.170 31.995 31.700 0.208 0.000 0.783 21 G N 0.939 109.794 108.800 0.091 0.000 2.350 21 G HA2 0.298 4.259 3.960 0.001 0.000 0.282 21 G HA3 0.298 4.259 3.960 0.001 0.000 0.282 21 G C -1.536 173.268 174.900 -0.161 0.000 1.314 21 G CA -0.432 44.620 45.100 -0.080 0.000 0.915 21 G HN 0.559 nan 8.290 nan 0.000 0.499 22 T N -0.238 114.081 114.554 -0.393 0.000 2.881 22 T HA 0.709 5.059 4.350 0.001 0.000 0.290 22 T C -1.750 172.662 174.700 -0.480 0.000 1.000 22 T CA -0.386 61.549 62.100 -0.275 0.000 0.978 22 T CB 0.842 69.625 68.868 -0.141 0.000 0.997 22 T HN 0.567 nan 8.240 nan 0.000 0.443 23 Y N 4.610 124.854 120.300 -0.094 0.000 2.338 23 Y HA 0.542 5.093 4.550 0.001 0.000 0.333 23 Y C 0.204 175.969 175.900 -0.225 0.000 0.968 23 Y CA -1.398 56.610 58.100 -0.153 0.000 1.123 23 Y CB 1.201 39.617 38.460 -0.072 0.000 1.165 23 Y HN 0.398 nan 8.280 nan 0.000 0.452 24 I N 5.045 125.507 120.570 -0.179 0.000 2.337 24 I HA 0.195 4.366 4.170 0.001 0.000 0.291 24 I C -0.220 175.845 176.117 -0.087 0.000 1.046 24 I CA -0.539 60.675 61.300 -0.143 0.000 1.324 24 I CB 0.522 38.439 38.000 -0.139 0.000 1.409 24 I HN 0.297 nan 8.210 nan 0.000 0.494 25 V N 6.048 125.860 119.914 -0.169 0.000 2.417 25 V HA 0.945 5.066 4.120 0.001 0.000 0.291 25 V C 0.529 176.596 176.094 -0.044 0.000 1.024 25 V CA -0.268 61.920 62.300 -0.186 0.000 0.861 25 V CB 1.298 32.811 31.823 -0.517 0.000 0.985 25 V HN 1.051 nan 8.190 nan 0.000 0.436 26 G N 4.363 113.168 108.800 0.009 0.000 2.340 26 G HA2 0.355 4.315 3.960 0.001 0.000 0.299 26 G HA3 0.355 4.315 3.960 0.001 0.000 0.299 26 G C -0.100 174.830 174.900 0.050 0.000 1.291 26 G CA -0.158 44.978 45.100 0.061 0.000 0.841 26 G HN 0.688 nan 8.290 nan 0.000 0.500 27 R N -0.620 119.916 120.500 0.061 0.000 2.265 27 R HA 0.271 4.612 4.340 0.001 0.000 0.194 27 R C 1.264 177.586 176.300 0.037 0.000 0.931 27 R CA 1.013 57.141 56.100 0.047 0.000 1.032 27 R CB 0.022 30.353 30.300 0.052 0.000 0.980 27 R HN 0.399 nan 8.270 nan 0.000 0.497 28 N N 0.865 119.587 118.700 0.037 0.000 2.356 28 N HA 0.023 4.764 4.740 0.001 0.000 0.178 28 N C 0.350 175.863 175.510 0.005 0.000 1.075 28 N CA 0.019 53.081 53.050 0.021 0.000 0.889 28 N CB 0.695 39.194 38.487 0.020 0.000 0.999 28 N HN 0.152 nan 8.380 nan 0.000 0.464 29 V N -0.018 119.906 119.914 0.018 0.000 3.185 29 V HA 0.324 4.444 4.120 0.001 0.000 0.305 29 V C 0.811 176.894 176.094 -0.018 0.000 1.090 29 V CA -0.614 61.678 62.300 -0.013 0.000 1.107 29 V CB 1.343 33.228 31.823 0.103 0.000 1.061 29 V HN 0.165 nan 8.190 nan 0.000 0.480 30 S N 0.873 116.534 115.700 -0.066 0.000 2.448 30 S HA 0.440 4.911 4.470 0.001 0.000 0.271 30 S C -0.339 174.282 174.600 0.035 0.000 1.145 30 S CA -0.478 57.709 58.200 -0.022 0.000 1.022 30 S CB 0.968 64.141 63.200 -0.046 0.000 1.202 30 S HN 0.830 nan 8.310 nan 0.000 0.479 31 D N 1.156 121.581 120.400 0.043 0.000 2.464 31 D HA 0.564 5.205 4.640 0.001 0.000 0.243 31 D C -1.099 175.259 176.300 0.098 0.000 1.104 31 D CA -0.112 53.939 54.000 0.084 0.000 0.883 31 D CB 0.972 41.810 40.800 0.064 0.000 1.050 31 D HN 0.529 nan 8.370 nan 0.000 0.524 32 D N -0.838 119.657 120.400 0.159 0.000 2.569 32 D HA 0.256 4.896 4.640 0.001 0.000 0.266 32 D C 1.008 177.411 176.300 0.171 0.000 1.164 32 D CA -0.514 53.584 54.000 0.163 0.000 1.071 32 D CB 1.286 42.244 40.800 0.264 0.000 1.183 32 D HN -0.091 nan 8.370 nan 0.000 0.613 33 S N -1.140 114.644 115.700 0.139 0.000 2.507 33 S HA -0.053 4.418 4.470 0.001 0.000 0.235 33 S C 1.017 175.672 174.600 0.092 0.000 0.988 33 S CA 0.878 59.163 58.200 0.143 0.000 0.944 33 S CB -0.207 63.046 63.200 0.088 0.000 0.762 33 S HN 0.471 nan 8.310 nan 0.000 0.526 34 S N -0.313 115.414 115.700 0.045 0.000 3.009 34 S HA 0.360 4.831 4.470 0.001 0.000 0.254 34 S C -0.432 174.012 174.600 -0.260 0.000 1.004 34 S CA -0.655 57.418 58.200 -0.212 0.000 1.119 34 S CB 0.057 63.087 63.200 -0.283 0.000 1.075 34 S HN 0.412 nan 8.310 nan 0.000 0.618 35 H N 0.188 119.330 119.070 0.120 0.000 2.865 35 H HA 0.653 5.209 4.556 0.001 0.000 0.362 35 H C -1.240 174.148 175.328 0.102 0.000 1.114 35 H CA -0.484 55.617 56.048 0.089 0.000 1.208 35 H CB 1.644 31.431 29.762 0.041 0.000 1.727 35 H HN 0.254 nan 8.280 nan 0.000 0.534 36 I N 2.292 122.959 120.570 0.161 0.000 2.447 36 I HA 0.204 4.375 4.170 0.001 0.000 0.287 36 I C -0.585 175.565 176.117 0.055 0.000 1.023 36 I CA -0.588 60.763 61.300 0.085 0.000 1.083 36 I CB 1.969 39.984 38.000 0.024 0.000 1.245 36 I HN 0.440 nan 8.210 nan 0.000 0.434 37 Q N 5.470 125.302 119.800 0.053 0.000 2.256 37 Q HA 0.576 4.916 4.340 0.001 0.000 0.254 37 Q C -1.508 174.507 176.000 0.025 0.000 0.916 37 Q CA -0.458 55.367 55.803 0.037 0.000 0.932 37 Q CB 1.645 30.403 28.738 0.034 0.000 1.207 37 Q HN 0.547 nan 8.270 nan 0.000 0.426 38 V N 7.081 127.007 119.914 0.020 0.000 2.445 38 V HA 0.115 4.236 4.120 0.001 0.000 0.283 38 V C 0.876 176.983 176.094 0.022 0.000 1.014 38 V CA -0.488 61.822 62.300 0.016 0.000 0.852 38 V CB 0.994 32.820 31.823 0.005 0.000 1.021 38 V HN 0.930 nan 8.190 nan 0.000 0.435 39 I N 1.498 122.082 120.570 0.022 0.000 2.423 39 I HA -0.061 4.109 4.170 0.001 0.000 0.254 39 I C 1.544 177.684 176.117 0.038 0.000 1.151 39 I CA 1.093 62.409 61.300 0.027 0.000 1.421 39 I CB -0.151 37.859 38.000 0.018 0.000 1.079 39 I HN 0.548 nan 8.210 nan 0.000 0.431 40 S N 1.160 116.888 115.700 0.047 0.000 2.563 40 S HA -0.058 4.412 4.470 0.001 0.000 0.269 40 S C 1.254 175.886 174.600 0.055 0.000 1.364 40 S CA 0.010 58.245 58.200 0.059 0.000 1.010 40 S CB 0.770 64.012 63.200 0.070 0.000 0.877 40 S HN 0.508 nan 8.310 nan 0.000 0.549 41 K N 1.031 121.463 120.400 0.053 0.000 2.186 41 K HA 0.001 4.321 4.320 0.001 0.000 0.202 41 K C 2.052 178.700 176.600 0.080 0.000 1.052 41 K CA 1.225 57.547 56.287 0.058 0.000 0.965 41 K CB -0.406 32.120 32.500 0.043 0.000 0.746 41 K HN 0.602 nan 8.250 nan 0.000 0.457 42 S N 0.892 116.624 115.700 0.053 0.000 2.603 42 S HA 0.019 4.490 4.470 0.001 0.000 0.220 42 S C 0.690 175.416 174.600 0.211 0.000 0.967 42 S CA -0.466 57.778 58.200 0.074 0.000 0.920 42 S CB -0.526 62.609 63.200 -0.108 0.000 0.773 42 S HN 0.379 nan 8.310 nan 0.000 0.529 43 I N -0.034 120.632 120.570 0.161 0.000 2.437 43 I HA 0.604 4.775 4.170 0.001 0.000 0.298 43 I C -0.053 176.249 176.117 0.309 0.000 0.984 43 I CA -0.664 60.778 61.300 0.236 0.000 1.214 43 I CB 1.862 39.830 38.000 -0.053 0.000 1.365 43 I HN -0.111 nan 8.210 nan 0.000 0.469 44 S N 4.275 120.265 115.700 0.483 0.000 2.596 44 S HA 0.090 4.561 4.470 0.001 0.000 0.260 44 S C 1.001 175.688 174.600 0.146 0.000 1.336 44 S CA -0.461 57.862 58.200 0.205 0.000 0.993 44 S CB 1.147 64.373 63.200 0.044 0.000 0.923 44 S HN 0.742 nan 8.310 nan 0.000 0.567 45 K N 0.853 121.301 120.400 0.081 0.000 2.044 45 K HA -0.056 4.264 4.320 0.001 0.000 0.210 45 K C 0.237 176.877 176.600 0.066 0.000 1.049 45 K CA 1.524 57.847 56.287 0.060 0.000 0.927 45 K CB 0.080 32.602 32.500 0.036 0.000 0.713 45 K HN 0.403 nan 8.250 nan 0.000 0.443 46 R N -0.880 119.654 120.500 0.057 0.000 2.422 46 R HA 0.179 4.520 4.340 0.001 0.000 0.307 46 R C -0.328 176.007 176.300 0.058 0.000 1.004 46 R CA -0.243 55.892 56.100 0.058 0.000 0.882 46 R CB 1.182 31.504 30.300 0.038 0.000 1.164 46 R HN 0.245 nan 8.270 nan 0.000 0.489 47 H N 1.429 120.498 119.070 -0.001 0.000 2.422 47 H HA 0.434 4.991 4.556 0.001 0.000 0.303 47 H C -0.146 175.182 175.328 0.001 0.000 1.033 47 H CA 0.871 56.925 56.048 0.010 0.000 1.335 47 H CB 0.869 30.645 29.762 0.022 0.000 1.458 47 H HN 0.615 nan 8.280 nan 0.000 0.556 48 A N 0.016 122.916 122.820 0.134 0.000 2.515 48 A HA 0.632 4.953 4.320 0.001 0.000 0.296 48 A C -1.272 176.266 177.584 -0.076 0.000 1.094 48 A CA -0.827 51.247 52.037 0.062 0.000 0.718 48 A CB 1.489 20.547 19.000 0.096 0.000 1.307 48 A HN 0.375 nan 8.150 nan 0.000 0.408 49 R N 0.876 121.392 120.500 0.027 0.000 2.360 49 R HA 0.648 4.988 4.340 0.001 0.000 0.318 49 R C -2.070 174.385 176.300 0.259 0.000 0.950 49 R CA -0.236 55.889 56.100 0.041 0.000 0.837 49 R CB 0.384 30.719 30.300 0.059 0.000 1.165 49 R HN 0.384 nan 8.270 nan 0.000 0.458 50 F N 2.615 122.621 119.950 0.093 0.000 2.415 50 F HA 0.455 4.983 4.527 0.001 0.000 0.348 50 F C -0.005 175.772 175.800 -0.038 0.000 1.119 50 F CA -0.856 57.156 58.000 0.019 0.000 1.069 50 F CB 2.190 41.159 39.000 -0.052 0.000 1.124 50 F HN 0.420 nan 8.300 nan 0.000 0.472 51 T N 5.153 119.726 114.554 0.032 0.000 2.840 51 T HA 0.538 4.889 4.350 0.001 0.000 0.287 51 T C -0.412 174.187 174.700 -0.167 0.000 0.991 51 T CA -0.449 61.641 62.100 -0.016 0.000 0.964 51 T CB 1.215 70.097 68.868 0.022 0.000 0.954 51 T HN 0.108 nan 8.240 nan 0.000 0.438 52 I N 4.229 124.736 120.570 -0.105 0.000 2.354 52 I HA 0.428 4.599 4.170 0.001 0.000 0.292 52 I C 0.175 176.334 176.117 0.070 0.000 0.989 52 I CA -0.841 60.414 61.300 -0.074 0.000 1.188 52 I CB 1.034 39.052 38.000 0.030 0.000 1.342 52 I HN 0.498 nan 8.210 nan 0.000 0.457 53 L N 4.615 125.896 121.223 0.098 0.000 2.416 53 L HA 0.459 4.799 4.340 0.001 0.000 0.262 53 L C 1.024 177.982 176.870 0.147 0.000 1.093 53 L CA -0.694 54.207 54.840 0.103 0.000 0.801 53 L CB 1.325 43.431 42.059 0.080 0.000 1.191 53 L HN 0.667 nan 8.230 nan 0.000 0.459 54 T N -1.488 113.139 114.554 0.121 0.000 2.868 54 T HA 0.334 4.685 4.350 0.001 0.000 0.292 54 T C -2.432 172.345 174.700 0.129 0.000 1.028 54 T CA -1.522 60.659 62.100 0.134 0.000 1.059 54 T CB 0.548 69.476 68.868 0.099 0.000 0.991 54 T HN 0.265 nan 8.240 nan 0.000 0.531 55 P HA 0.221 nan 4.420 nan 0.000 0.267 55 P C -0.046 177.314 177.300 0.100 0.000 1.200 55 P CA -0.265 62.913 63.100 0.130 0.000 0.772 55 P CB 0.414 32.209 31.700 0.160 0.000 0.855 56 S N 0.312 116.065 115.700 0.087 0.000 2.624 56 S HA 0.033 4.503 4.470 0.001 0.000 0.263 56 S C 1.405 176.073 174.600 0.114 0.000 1.287 56 S CA -0.440 57.811 58.200 0.084 0.000 0.990 56 S CB 0.262 63.502 63.200 0.067 0.000 0.950 56 S HN 0.536 nan 8.310 nan 0.000 0.561 57 E N 0.749 121.020 120.200 0.117 0.000 2.150 57 E HA -0.150 4.201 4.350 0.001 0.000 0.193 57 E C 1.710 178.468 176.600 0.264 0.000 0.985 57 E CA 1.208 57.705 56.400 0.161 0.000 0.814 57 E CB -0.060 29.718 29.700 0.129 0.000 0.752 57 E HN 0.656 nan 8.360 nan 0.000 0.466 58 K N -0.270 120.264 120.400 0.223 0.000 2.365 58 K HA -0.049 4.272 4.320 0.001 0.000 0.197 58 K C 1.065 177.827 176.600 0.271 0.000 1.042 58 K CA 0.981 57.436 56.287 0.281 0.000 0.987 58 K CB 0.248 32.841 32.500 0.156 0.000 0.779 58 K HN -0.044 nan 8.250 nan 0.000 0.484 59 D N 0.965 121.478 120.400 0.188 0.000 2.218 59 D HA -0.177 4.464 4.640 0.001 0.000 0.204 59 D C 1.550 177.936 176.300 0.143 0.000 0.976 59 D CA 0.929 55.007 54.000 0.130 0.000 0.853 59 D CB -0.213 40.647 40.800 0.099 0.000 0.939 59 D HN 0.313 nan 8.370 nan 0.000 0.481 60 Y N 0.040 120.335 120.300 -0.009 0.000 2.293 60 Y HA -0.185 4.365 4.550 0.001 0.000 0.291 60 Y C 1.590 177.306 175.900 -0.307 0.000 1.137 60 Y CA 1.362 59.340 58.100 -0.204 0.000 1.202 60 Y CB -0.265 37.956 38.460 -0.400 0.000 0.990 60 Y HN -0.139 nan 8.280 nan 0.000 0.537 61 F N -1.333 118.655 119.950 0.063 0.000 2.530 61 F HA 0.025 4.552 4.527 0.001 0.000 0.292 61 F C 2.423 178.205 175.800 -0.030 0.000 1.109 61 F CA 1.194 59.183 58.000 -0.018 0.000 1.450 61 F CB -0.551 38.493 39.000 0.074 0.000 1.114 61 F HN 0.053 nan 8.300 nan 0.000 0.560 62 T N -4.321 110.320 114.554 0.145 0.000 3.015 62 T HA 0.392 4.742 4.350 0.001 0.000 0.250 62 T C 1.891 176.613 174.700 0.036 0.000 1.057 62 T CA 0.613 62.761 62.100 0.080 0.000 1.066 62 T CB 0.202 69.113 68.868 0.071 0.000 0.959 62 T HN 0.349 nan 8.240 nan 0.000 0.488 63 G N 1.199 110.019 108.800 0.035 0.000 2.179 63 G HA2 -0.090 3.871 3.960 0.001 0.000 0.260 63 G HA3 -0.090 3.871 3.960 0.001 0.000 0.260 63 G C 0.522 175.452 174.900 0.049 0.000 0.977 63 G CA -0.002 45.141 45.100 0.072 0.000 0.641 63 G HN 1.028 nan 8.290 nan 0.000 0.533 64 G N 0.254 109.018 108.800 -0.060 0.000 2.636 64 G HA2 0.543 4.503 3.960 0.001 0.000 0.246 64 G HA3 0.543 4.503 3.960 0.001 0.000 0.246 64 G C -1.817 172.718 174.900 -0.609 0.000 1.216 64 G CA -0.149 44.807 45.100 -0.239 0.000 0.854 64 G HN 0.334 nan 8.290 nan 0.000 0.572 65 P HA 0.316 nan 4.420 nan 0.000 0.282 65 P C -0.118 176.701 177.300 -0.802 0.000 1.259 65 P CA -0.794 61.176 63.100 -1.883 0.000 0.826 65 P CB 0.963 31.727 31.700 -1.561 0.000 1.064 66 C N 1.096 119.993 119.300 -0.672 0.000 2.665 66 C HA 0.026 4.487 4.460 0.001 0.000 0.416 66 C C 1.137 176.312 174.990 0.309 0.000 1.305 66 C CA -0.034 59.020 59.018 0.060 0.000 1.903 66 C CB -1.226 26.721 27.740 0.346 0.000 2.704 66 C HN 0.536 nan 8.230 nan 0.000 0.629 67 E N 0.927 121.247 120.200 0.199 0.000 2.366 67 E HA 0.096 4.446 4.350 0.001 0.000 0.266 67 E C -0.783 175.933 176.600 0.193 0.000 1.015 67 E CA 0.431 56.946 56.400 0.191 0.000 0.906 67 E CB 0.462 30.224 29.700 0.103 0.000 0.979 67 E HN 0.558 nan 8.360 nan 0.000 0.443 68 F N 3.316 123.268 119.950 0.003 0.000 2.388 68 F HA 0.198 4.725 4.527 0.001 0.000 0.358 68 F C 0.048 175.825 175.800 -0.038 0.000 1.122 68 F CA -0.609 57.267 58.000 -0.207 0.000 1.056 68 F CB 0.742 39.312 39.000 -0.718 0.000 1.155 68 F HN 0.350 nan 8.300 nan 0.000 0.461 69 E N 4.832 125.149 120.200 0.196 0.000 2.166 69 E HA 0.470 4.820 4.350 0.001 0.000 0.275 69 E C -1.246 175.551 176.600 0.328 0.000 0.941 69 E CA -0.905 55.629 56.400 0.223 0.000 0.784 69 E CB 2.672 32.432 29.700 0.101 0.000 1.115 69 E HN 0.308 nan 8.360 nan 0.000 0.399 70 V N 3.833 123.958 119.914 0.351 0.000 2.407 70 V HA 0.287 4.408 4.120 0.001 0.000 0.291 70 V C -0.406 175.848 176.094 0.267 0.000 1.018 70 V CA -0.819 61.711 62.300 0.384 0.000 0.842 70 V CB 1.376 33.419 31.823 0.367 0.000 0.996 70 V HN 0.558 nan 8.190 nan 0.000 0.426 71 K N 2.701 123.243 120.400 0.237 0.000 2.244 71 K HA 0.471 4.791 4.320 0.001 0.000 0.260 71 K C -0.889 175.799 176.600 0.147 0.000 0.951 71 K CA -0.748 55.630 56.287 0.152 0.000 0.826 71 K CB 2.330 34.891 32.500 0.102 0.000 1.108 71 K HN 0.753 nan 8.250 nan 0.000 0.433 72 D N 2.644 123.113 120.400 0.114 0.000 2.304 72 D HA 0.096 4.736 4.640 0.001 0.000 0.250 72 D C -0.514 175.796 176.300 0.016 0.000 1.107 72 D CA -0.324 53.722 54.000 0.076 0.000 0.885 72 D CB 0.668 41.506 40.800 0.063 0.000 1.192 72 D HN 0.307 nan 8.370 nan 0.000 0.436 73 L N 3.872 125.076 121.223 -0.031 0.000 2.598 73 L HA 0.203 4.544 4.340 0.001 0.000 0.241 73 L C 0.071 176.895 176.870 -0.076 0.000 1.244 73 L CA -0.347 54.468 54.840 -0.042 0.000 1.198 73 L CB -0.217 41.823 42.059 -0.031 0.000 1.448 73 L HN 0.611 nan 8.230 nan 0.000 0.406 74 D N 0.945 121.308 120.400 -0.062 0.000 2.735 74 D HA -0.172 4.469 4.640 0.001 0.000 0.235 74 D C 0.071 176.303 176.300 -0.113 0.000 1.175 74 D CA 0.734 54.692 54.000 -0.069 0.000 0.683 74 D CB -0.277 40.492 40.800 -0.051 0.000 1.008 74 D HN 0.354 nan 8.370 nan 0.000 0.416 75 T N 0.697 115.157 114.554 -0.158 0.000 2.909 75 T HA 0.133 4.483 4.350 0.001 0.000 0.289 75 T C 1.468 176.058 174.700 -0.183 0.000 1.005 75 T CA -0.353 61.605 62.100 -0.236 0.000 1.084 75 T CB 1.924 70.512 68.868 -0.468 0.000 0.975 75 T HN 0.199 nan 8.240 nan 0.000 0.509 76 K N 1.520 121.777 120.400 -0.238 0.000 2.026 76 K HA -0.046 4.274 4.320 0.001 0.000 0.208 76 K C 1.038 177.407 176.600 -0.385 0.000 1.048 76 K CA 1.742 57.797 56.287 -0.387 0.000 0.929 76 K CB -0.083 32.042 32.500 -0.626 0.000 0.713 76 K HN 0.650 nan 8.250 nan 0.000 0.439 77 F N 0.208 120.169 119.950 0.017 0.000 2.721 77 F HA 0.229 4.757 4.527 0.001 0.000 0.301 77 F C 1.097 176.942 175.800 0.076 0.000 1.096 77 F CA 0.047 58.081 58.000 0.057 0.000 1.308 77 F CB 1.003 40.058 39.000 0.091 0.000 1.086 77 F HN 0.304 nan 8.300 nan 0.000 0.587 78 G N 0.762 109.671 108.800 0.182 0.000 2.782 78 G HA2 -0.150 3.811 3.960 0.001 0.000 0.228 78 G HA3 -0.150 3.811 3.960 0.001 0.000 0.228 78 G C -0.612 174.466 174.900 0.297 0.000 1.372 78 G CA -0.557 44.637 45.100 0.157 0.000 0.862 78 G HN 0.093 nan 8.290 nan 0.000 0.547 79 T N 0.959 115.650 114.554 0.228 0.000 2.893 79 T HA 0.673 5.023 4.350 0.001 0.000 0.293 79 T C -0.195 174.591 174.700 0.145 0.000 1.027 79 T CA -0.680 61.563 62.100 0.238 0.000 0.988 79 T CB 1.968 70.995 68.868 0.265 0.000 1.043 79 T HN 0.684 nan 8.240 nan 0.000 0.461 80 K N 1.316 121.776 120.400 0.101 0.000 2.318 80 K HA 0.792 5.113 4.320 0.001 0.000 0.249 80 K C -1.373 175.228 176.600 0.003 0.000 0.942 80 K CA -0.890 55.430 56.287 0.055 0.000 0.808 80 K CB 2.433 34.953 32.500 0.034 0.000 1.189 80 K HN 0.266 nan 8.250 nan 0.000 0.428 81 V N 3.310 123.208 119.914 -0.027 0.000 2.525 81 V HA 0.188 4.309 4.120 0.001 0.000 0.299 81 V C -0.528 175.478 176.094 -0.146 0.000 1.034 81 V CA -1.019 61.176 62.300 -0.174 0.000 0.863 81 V CB 1.372 32.967 31.823 -0.380 0.000 0.999 81 V HN 0.867 nan 8.190 nan 0.000 0.423 82 N N 3.848 122.453 118.700 -0.158 0.000 2.727 82 N HA -0.210 4.531 4.740 0.001 0.000 0.249 82 N C 0.751 176.239 175.510 -0.037 0.000 1.048 82 N CA 1.329 54.324 53.050 -0.092 0.000 0.714 82 N CB -0.870 37.567 38.487 -0.084 0.000 0.959 82 N HN 1.042 nan 8.380 nan 0.000 0.544 83 E N -3.259 116.922 120.200 -0.032 0.000 3.799 83 E HA -0.278 4.073 4.350 0.001 0.000 0.320 83 E C 0.010 176.616 176.600 0.010 0.000 0.760 83 E CA 1.401 57.794 56.400 -0.010 0.000 1.153 83 E CB -0.274 29.419 29.700 -0.012 0.000 1.589 83 E HN 0.309 nan 8.360 nan 0.000 0.448 84 K N 1.250 121.663 120.400 0.022 0.000 2.172 84 K HA 0.294 4.615 4.320 0.001 0.000 0.276 84 K C -0.360 176.275 176.600 0.059 0.000 1.013 84 K CA -0.296 56.018 56.287 0.045 0.000 0.913 84 K CB 1.396 33.936 32.500 0.066 0.000 1.055 84 K HN -0.082 nan 8.250 nan 0.000 0.461 85 V N 4.498 124.447 119.914 0.059 0.000 2.485 85 V HA 0.021 4.142 4.120 0.001 0.000 0.287 85 V C 0.492 176.637 176.094 0.085 0.000 1.022 85 V CA -0.430 61.911 62.300 0.068 0.000 1.067 85 V CB 0.837 32.695 31.823 0.058 0.000 0.967 85 V HN 0.360 nan 8.190 nan 0.000 0.479 86 V N 5.431 125.408 119.914 0.105 0.000 2.607 86 V HA 0.837 4.957 4.120 0.001 0.000 0.289 86 V C 0.854 177.004 176.094 0.093 0.000 1.053 86 V CA 0.965 63.337 62.300 0.120 0.000 0.996 86 V CB 1.002 32.922 31.823 0.163 0.000 0.995 86 V HN 1.116 nan 8.190 nan 0.000 0.476 87 G N 1.858 110.702 108.800 0.074 0.000 2.635 87 G HA2 0.475 4.435 3.960 0.001 0.000 0.194 87 G HA3 0.475 4.435 3.960 0.001 0.000 0.194 87 G C -0.651 174.274 174.900 0.042 0.000 1.198 87 G CA 0.352 45.485 45.100 0.054 0.000 0.972 87 G HN 0.555 nan 8.290 nan 0.000 0.520 88 Q N -0.610 119.207 119.800 0.028 0.000 1.786 88 Q HA -0.290 4.051 4.340 0.001 0.000 0.369 88 Q C 0.468 176.480 176.000 0.020 0.000 0.796 88 Q CA 2.037 57.851 55.803 0.019 0.000 0.877 88 Q CB -1.389 27.358 28.738 0.016 0.000 3.276 88 Q HN 0.726 nan 8.270 nan 0.000 0.718 89 N N 1.953 120.663 118.700 0.018 0.000 2.389 89 N HA 0.490 5.231 4.740 0.001 0.000 0.260 89 N C 0.410 175.935 175.510 0.026 0.000 1.191 89 N CA 0.375 53.435 53.050 0.018 0.000 0.885 89 N CB 1.325 39.817 38.487 0.009 0.000 1.162 89 N HN 0.821 nan 8.380 nan 0.000 0.512 90 G N 0.519 109.343 108.800 0.040 0.000 2.698 90 G HA2 -0.171 3.789 3.960 0.001 0.000 0.225 90 G HA3 -0.171 3.789 3.960 0.001 0.000 0.225 90 G C -1.691 173.227 174.900 0.030 0.000 1.345 90 G CA -0.723 44.414 45.100 0.061 0.000 0.871 90 G HN 0.211 nan 8.290 nan 0.000 0.540 91 D N -1.108 119.310 120.400 0.031 0.000 2.661 91 D HA 0.680 5.320 4.640 0.001 0.000 0.228 91 D C -0.799 175.369 176.300 -0.220 0.000 1.210 91 D CA 0.164 54.084 54.000 -0.134 0.000 0.826 91 D CB 1.953 42.654 40.800 -0.165 0.000 1.542 91 D HN 0.585 nan 8.370 nan 0.000 0.447 92 S N 0.766 116.201 115.700 -0.443 0.000 2.502 92 S HA 0.659 5.130 4.470 0.001 0.000 0.304 92 S C -1.627 172.670 174.600 -0.505 0.000 1.097 92 S CA -0.513 57.518 58.200 -0.281 0.000 1.045 92 S CB 0.365 63.498 63.200 -0.113 0.000 1.019 92 S HN 0.277 nan 8.310 nan 0.000 0.481 93 Y N 3.360 123.684 120.300 0.040 0.000 2.409 93 Y HA 0.477 5.028 4.550 0.001 0.000 0.343 93 Y C 0.972 176.925 175.900 0.089 0.000 0.973 93 Y CA -0.853 57.262 58.100 0.025 0.000 1.064 93 Y CB 1.660 40.081 38.460 -0.065 0.000 1.207 93 Y HN 0.636 nan 8.280 nan 0.000 0.452 94 K N 0.891 121.418 120.400 0.212 0.000 2.402 94 K HA 0.240 4.560 4.320 0.001 0.000 0.204 94 K C -0.551 176.136 176.600 0.145 0.000 1.056 94 K CA 0.123 56.501 56.287 0.150 0.000 1.069 94 K CB 0.455 32.993 32.500 0.063 0.000 0.888 94 K HN 0.751 nan 8.250 nan 0.000 0.546 95 E N 1.540 121.863 120.200 0.205 0.000 2.374 95 E HA 0.151 4.502 4.350 0.001 0.000 0.260 95 E C 0.143 176.893 176.600 0.250 0.000 1.101 95 E CA -0.160 56.340 56.400 0.168 0.000 0.907 95 E CB 1.067 30.854 29.700 0.144 0.000 1.014 95 E HN 0.040 nan 8.360 nan 0.000 0.427 96 K N 0.909 121.401 120.400 0.152 0.000 2.487 96 K HA 0.016 4.336 4.320 0.001 0.000 0.192 96 K C -0.496 176.269 176.600 0.275 0.000 1.027 96 K CA 0.358 56.734 56.287 0.147 0.000 1.054 96 K CB 0.266 32.823 32.500 0.095 0.000 0.824 96 K HN 0.297 nan 8.250 nan 0.000 0.510 97 D N 0.376 120.927 120.400 0.251 0.000 2.575 97 D HA 0.271 4.912 4.640 0.001 0.000 0.250 97 D C -1.788 174.542 176.300 0.050 0.000 1.279 97 D CA -0.469 53.634 54.000 0.172 0.000 0.925 97 D CB 1.101 41.954 40.800 0.088 0.000 1.261 97 D HN -0.207 nan 8.370 nan 0.000 0.567 98 L N 3.030 124.237 121.223 -0.028 0.000 2.376 98 L HA 0.420 4.760 4.340 0.001 0.000 0.275 98 L C -0.073 176.645 176.870 -0.253 0.000 0.987 98 L CA -0.509 54.154 54.840 -0.294 0.000 0.828 98 L CB 1.802 43.455 42.059 -0.677 0.000 1.249 98 L HN 0.149 nan 8.230 nan 0.000 0.409 99 K N 5.155 125.418 120.400 -0.228 0.000 2.292 99 K HA 0.532 4.852 4.320 0.001 0.000 0.270 99 K C -0.822 175.664 176.600 -0.191 0.000 1.062 99 K CA -0.344 55.846 56.287 -0.161 0.000 0.916 99 K CB 1.137 33.580 32.500 -0.095 0.000 1.166 99 K HN 0.451 nan 8.250 nan 0.000 0.458 100 I N 2.884 123.345 120.570 -0.181 0.000 2.312 100 I HA 0.116 4.286 4.170 0.001 0.000 0.290 100 I C 0.101 176.200 176.117 -0.031 0.000 1.008 100 I CA -0.390 60.832 61.300 -0.130 0.000 1.226 100 I CB 1.227 39.138 38.000 -0.148 0.000 1.371 100 I HN 0.426 nan 8.210 nan 0.000 0.468 101 Q N 7.288 127.079 119.800 -0.016 0.000 2.325 101 Q HA 0.540 4.881 4.340 0.001 0.000 0.262 101 Q C -1.480 174.525 176.000 0.009 0.000 0.968 101 Q CA -0.727 55.072 55.803 -0.005 0.000 0.877 101 Q CB 1.356 30.085 28.738 -0.015 0.000 1.253 101 Q HN 0.629 nan 8.270 nan 0.000 0.448 102 L N 4.780 125.970 121.223 -0.054 0.000 2.262 102 L HA 0.558 4.898 4.340 0.001 0.000 0.288 102 L C 0.896 177.682 176.870 -0.140 0.000 1.035 102 L CA -0.201 54.512 54.840 -0.212 0.000 0.820 102 L CB 0.610 42.359 42.059 -0.516 0.000 1.204 102 L HN 1.035 nan 8.230 nan 0.000 0.424 103 G N 3.251 112.124 108.800 0.123 0.000 2.547 103 G HA2 -0.322 3.639 3.960 0.001 0.000 0.271 103 G HA3 -0.322 3.639 3.960 0.001 0.000 0.271 103 G C 0.473 175.383 174.900 0.016 0.000 1.209 103 G CA 0.086 45.318 45.100 0.219 0.000 0.959 103 G HN 0.677 nan 8.290 nan 0.000 0.563 104 K N -0.394 119.920 120.400 -0.142 0.000 2.458 104 K HA 0.251 4.572 4.320 0.001 0.000 0.194 104 K C 1.035 177.531 176.600 -0.174 0.000 1.024 104 K CA 0.285 56.433 56.287 -0.231 0.000 1.108 104 K CB -0.056 32.167 32.500 -0.460 0.000 0.846 104 K HN 0.561 nan 8.250 nan 0.000 0.518 105 C N 3.113 122.341 119.300 -0.120 0.000 2.627 105 C HA 0.176 4.636 4.460 0.001 0.000 0.404 105 C C -0.842 174.063 174.990 -0.141 0.000 1.340 105 C CA -1.886 57.068 59.018 -0.106 0.000 1.758 105 C CB 0.339 28.053 27.740 -0.044 0.000 2.501 105 C HN 0.350 nan 8.230 nan 0.000 0.588 106 P HA 0.038 nan 4.420 nan 0.000 0.227 106 P C 0.016 177.118 177.300 -0.331 0.000 1.161 106 P CA 0.749 63.641 63.100 -0.346 0.000 0.788 106 P CB -0.038 31.355 31.700 -0.511 0.000 0.822 107 F N 0.547 120.479 119.950 -0.030 0.000 2.445 107 F HA 0.319 4.846 4.527 0.001 0.000 0.359 107 F C 1.400 177.186 175.800 -0.023 0.000 1.101 107 F CA -0.038 57.949 58.000 -0.023 0.000 1.177 107 F CB 0.196 39.185 39.000 -0.017 0.000 1.110 107 F HN -0.268 nan 8.300 nan 0.000 0.522 108 T N 4.623 119.268 114.554 0.150 0.000 2.929 108 T HA 0.600 4.950 4.350 0.001 0.000 0.284 108 T C -0.058 174.682 174.700 0.068 0.000 1.014 108 T CA -0.627 61.513 62.100 0.067 0.000 1.051 108 T CB 0.576 69.455 68.868 0.019 0.000 1.028 108 T HN 0.357 nan 8.240 nan 0.000 0.485 109 I N 4.858 125.457 120.570 0.047 0.000 2.312 109 I HA 0.260 4.431 4.170 0.001 0.000 0.291 109 I C 0.120 176.229 176.117 -0.013 0.000 1.031 109 I CA -0.584 60.746 61.300 0.050 0.000 1.293 109 I CB 0.548 38.619 38.000 0.118 0.000 1.403 109 I HN 0.463 nan 8.210 nan 0.000 0.484 110 N N 6.783 125.496 118.700 0.021 0.000 2.485 110 N HA 0.415 5.156 4.740 0.001 0.000 0.243 110 N C -0.389 175.168 175.510 0.078 0.000 0.987 110 N CA -0.294 52.773 53.050 0.028 0.000 0.940 110 N CB 1.913 40.444 38.487 0.073 0.000 1.122 110 N HN 0.583 nan 8.380 nan 0.000 0.509 111 A N 2.711 125.511 122.820 -0.033 0.000 2.301 111 A HA 0.569 4.890 4.320 0.001 0.000 0.298 111 A C -0.865 176.960 177.584 0.401 0.000 1.185 111 A CA -0.504 51.565 52.037 0.052 0.000 0.830 111 A CB 0.057 18.777 19.000 -0.465 0.000 1.112 111 A HN 0.671 nan 8.150 nan 0.000 0.508 112 Y N -0.086 120.444 120.300 0.384 0.000 2.524 112 Y HA 0.622 5.173 4.550 0.001 0.000 0.347 112 Y C -0.882 175.096 175.900 0.130 0.000 1.005 112 Y CA -1.720 56.554 58.100 0.290 0.000 1.025 112 Y CB 1.173 39.697 38.460 0.108 0.000 1.275 112 Y HN 0.749 nan 8.280 nan 0.000 0.460 113 W N 7.065 128.184 121.300 -0.302 0.000 2.342 113 W HA 0.443 5.104 4.660 0.001 0.000 0.310 113 W C -0.894 175.466 176.519 -0.265 0.000 1.128 113 W CA -0.793 56.147 57.345 -0.675 0.000 1.322 113 W CB 1.253 30.149 29.460 -0.938 0.000 1.251 113 W HN 0.904 nan 8.180 nan 0.000 0.439 114 R N 4.773 124.811 120.500 -0.770 0.000 2.254 114 R HA 0.294 4.635 4.340 0.001 0.000 0.318 114 R C -0.065 175.705 176.300 -0.882 0.000 1.031 114 R CA -0.179 55.583 56.100 -0.563 0.000 0.905 114 R CB 1.029 31.113 30.300 -0.360 0.000 1.050 114 R HN 0.377 nan 8.270 nan 0.000 0.456 118 I N 2.873 123.567 120.570 0.206 0.000 2.382 118 I HA 0.379 4.550 4.170 0.001 0.000 0.286 118 I C 0.020 176.262 176.117 0.209 0.000 1.002 118 I CA -0.127 61.238 61.300 0.108 0.000 1.135 118 I CB 1.498 39.478 38.000 -0.034 0.000 1.288 118 I HN 0.665 nan 8.210 nan 0.000 0.448 119 Q N 5.483 125.364 119.800 0.136 0.000 2.261 119 Q HA 0.446 4.786 4.340 0.001 0.000 0.252 119 Q C -1.518 174.299 176.000 -0.305 0.000 0.915 119 Q CA -0.333 55.565 55.803 0.158 0.000 0.915 119 Q CB 1.156 30.084 28.738 0.316 0.000 1.204 119 Q HN 0.428 nan 8.270 nan 0.000 0.421 120 F N 1.494 121.315 119.950 -0.214 0.000 2.483 120 F HA 0.156 4.684 4.527 0.001 0.000 0.329 120 F C 1.067 176.650 175.800 -0.362 0.000 1.064 120 F CA -0.660 57.135 58.000 -0.341 0.000 0.986 120 F CB 1.281 40.190 39.000 -0.152 0.000 1.218 120 F HN 0.655 nan 8.300 nan 0.000 0.484 121 D N 0.195 120.453 120.400 -0.236 0.000 2.194 121 D HA -0.062 4.579 4.640 0.001 0.000 0.204 121 D C -0.252 176.119 176.300 0.118 0.000 0.964 121 D CA 0.888 54.883 54.000 -0.009 0.000 0.846 121 D CB 0.160 40.989 40.800 0.047 0.000 0.962 121 D HN 0.665 nan 8.370 nan 0.000 0.490 122 N N -1.624 117.144 118.700 0.113 0.000 2.610 122 N HA 0.184 4.925 4.740 0.001 0.000 0.264 122 N C -2.626 172.918 175.510 0.057 0.000 1.348 122 N CA -1.193 51.911 53.050 0.090 0.000 0.819 122 N CB 1.879 40.413 38.487 0.078 0.000 1.521 122 N HN -0.369 nan 8.380 nan 0.000 0.497 123 P HA -0.056 nan 4.420 nan 0.000 0.219 123 P C -0.163 177.110 177.300 -0.046 0.000 1.146 123 P CA 1.400 64.487 63.100 -0.022 0.000 0.808 123 P CB 0.169 31.863 31.700 -0.010 0.000 0.779 127 S N -0.211 115.337 115.700 -0.253 0.000 2.370 127 S HA -0.261 4.210 4.470 0.001 0.000 0.226 127 S C 1.746 176.222 174.600 -0.207 0.000 1.033 127 S CA 2.206 60.295 58.200 -0.185 0.000 1.011 127 S CB -0.177 62.945 63.200 -0.129 0.000 0.852 127 S HN 0.549 nan 8.310 nan 0.000 0.457 128 Q N -1.594 118.066 119.800 -0.234 0.000 2.181 128 Q HA -0.138 4.202 4.340 0.001 0.000 0.205 128 Q C 1.177 176.837 176.000 -0.567 0.000 0.980 128 Q CA 1.744 57.315 55.803 -0.386 0.000 0.862 128 Q CB -0.072 28.450 28.738 -0.360 0.000 0.905 128 Q HN 0.778 nan 8.270 nan 0.000 0.429 129 W N -1.741 119.444 121.300 -0.191 0.000 2.940 129 W HA 0.392 5.052 4.660 0.001 0.000 0.297 129 W C 1.972 178.408 176.519 -0.138 0.000 1.149 129 W CA 0.073 57.344 57.345 -0.124 0.000 1.564 129 W CB 0.207 29.677 29.460 0.018 0.000 1.010 129 W HN 0.132 nan 8.180 nan 0.000 0.578 130 A N 0.379 123.165 122.820 -0.056 0.000 1.873 130 A HA -0.308 4.013 4.320 0.001 0.000 0.218 130 A C 2.082 179.672 177.584 0.010 0.000 1.193 130 A CA 2.685 54.687 52.037 -0.060 0.000 0.629 130 A CB -1.261 17.664 19.000 -0.124 0.000 0.826 130 A HN 0.183 nan 8.150 nan 0.000 0.447 131 S N -0.506 115.186 115.700 -0.013 0.000 2.387 131 S HA -0.190 4.280 4.470 0.001 0.000 0.226 131 S C 1.895 176.509 174.600 0.023 0.000 1.026 131 S CA 1.529 59.727 58.200 -0.004 0.000 0.972 131 S CB -0.689 62.491 63.200 -0.034 0.000 0.814 131 S HN 0.713 nan 8.310 nan 0.000 0.477 132 N N 0.483 119.208 118.700 0.042 0.000 2.025 132 N HA -0.043 4.697 4.740 0.001 0.000 0.194 132 N C 1.849 177.416 175.510 0.095 0.000 1.044 132 N CA 1.863 54.961 53.050 0.081 0.000 0.851 132 N CB -0.346 38.246 38.487 0.175 0.000 1.036 132 N HN 0.423 nan 8.380 nan 0.000 0.422 133 L N 0.189 121.503 121.223 0.152 0.000 2.083 133 L HA -0.139 4.202 4.340 0.001 0.000 0.209 133 L C 2.172 179.106 176.870 0.106 0.000 1.083 133 L CA 0.989 55.905 54.840 0.126 0.000 0.752 133 L CB -0.616 41.554 42.059 0.185 0.000 0.899 133 L HN 0.391 nan 8.230 nan 0.000 0.433 134 N N 0.549 119.307 118.700 0.096 0.000 2.137 134 N HA -0.209 4.532 4.740 0.001 0.000 0.190 134 N C 1.726 177.292 175.510 0.093 0.000 1.017 134 N CA 1.363 54.468 53.050 0.092 0.000 0.859 134 N CB -0.115 38.409 38.487 0.061 0.000 1.002 134 N HN 0.253 nan 8.380 nan 0.000 0.428 135 L N -0.412 120.847 121.223 0.061 0.000 2.418 135 L HA 0.072 4.412 4.340 0.001 0.000 0.218 135 L C 1.378 178.272 176.870 0.040 0.000 1.125 135 L CA 0.313 55.181 54.840 0.047 0.000 0.835 135 L CB -0.045 42.020 42.059 0.010 0.000 0.953 135 L HN 0.225 nan 8.230 nan 0.000 0.454 136 L N -0.366 120.864 121.223 0.012 0.000 2.592 136 L HA 0.222 4.563 4.340 0.001 0.000 0.227 136 L C 1.289 178.321 176.870 0.269 0.000 1.127 136 L CA 0.286 55.103 54.840 -0.037 0.000 0.884 136 L CB -0.145 41.781 42.059 -0.222 0.000 1.065 136 L HN 0.385 nan 8.230 nan 0.000 0.457 137 G N 1.209 110.160 108.800 0.252 0.000 2.176 137 G HA2 -0.288 3.672 3.960 0.001 0.000 0.252 137 G HA3 -0.288 3.672 3.960 0.001 0.000 0.252 137 G C 0.066 175.147 174.900 0.302 0.000 1.024 137 G CA -0.072 45.223 45.100 0.325 0.000 0.755 137 G HN 0.325 nan 8.290 nan 0.000 0.507 138 I N 1.285 121.984 120.570 0.215 0.000 2.328 138 I HA 0.284 4.455 4.170 0.001 0.000 0.287 138 I C -2.082 174.156 176.117 0.201 0.000 1.012 138 I CA -2.502 58.909 61.300 0.186 0.000 1.195 138 I CB 1.831 39.903 38.000 0.120 0.000 1.350 138 I HN -0.154 nan 8.210 nan 0.000 0.464 139 P HA 0.097 nan 4.420 nan 0.000 0.268 139 P C -0.480 176.980 177.300 0.267 0.000 1.204 139 P CA 0.020 63.264 63.100 0.241 0.000 0.768 139 P CB 0.600 32.470 31.700 0.284 0.000 0.842 140 T N -0.227 114.406 114.554 0.130 0.000 2.916 140 T HA 0.891 5.242 4.350 0.001 0.000 0.292 140 T C -0.202 174.148 174.700 -0.584 0.000 1.064 140 T CA -0.819 61.301 62.100 0.033 0.000 1.011 140 T CB 2.215 71.162 68.868 0.131 0.000 1.152 140 T HN 0.555 nan 8.240 nan 0.000 0.510 141 G N -0.484 107.910 108.800 -0.678 0.000 2.441 141 G HA2 0.483 4.444 3.960 0.001 0.000 0.294 141 G HA3 0.483 4.444 3.960 0.001 0.000 0.294 141 G C -0.502 174.235 174.900 -0.271 0.000 1.393 141 G CA -0.830 43.692 45.100 -0.964 0.000 0.796 141 G HN 0.773 nan 8.290 nan 0.000 0.494 142 L N -0.738 120.419 121.223 -0.111 0.000 2.609 142 L HA 0.348 4.688 4.340 0.001 0.000 0.230 142 L C 1.560 178.564 176.870 0.222 0.000 1.064 142 L CA -0.097 54.805 54.840 0.104 0.000 0.873 142 L CB 0.114 42.222 42.059 0.082 0.000 1.139 142 L HN 0.275 nan 8.230 nan 0.000 0.490 143 R N 0.576 121.241 120.500 0.275 0.000 2.615 143 R HA 0.156 4.497 4.340 0.001 0.000 0.270 143 R C -0.594 175.956 176.300 0.417 0.000 1.081 143 R CA -0.583 55.743 56.100 0.375 0.000 1.154 143 R CB 0.443 31.043 30.300 0.500 0.000 1.063 143 R HN -0.109 nan 8.270 nan 0.000 0.519 144 D N -0.076 120.522 120.400 0.330 0.000 2.399 144 D HA 0.131 4.772 4.640 0.001 0.000 0.241 144 D C -0.500 175.921 176.300 0.203 0.000 1.133 144 D CA 0.987 55.131 54.000 0.239 0.000 0.890 144 D CB 0.861 41.783 40.800 0.202 0.000 1.201 144 D HN 0.246 nan 8.370 nan 0.000 0.432 145 S N 0.796 116.509 115.700 0.022 0.000 2.543 145 S HA 0.193 4.663 4.470 0.001 0.000 0.271 145 S C -0.468 174.066 174.600 -0.110 0.000 1.148 145 S CA -0.854 57.290 58.200 -0.093 0.000 0.914 145 S CB 1.156 63.992 63.200 -0.606 0.000 1.096 145 S HN 0.253 nan 8.310 nan 0.000 0.471 146 D N 2.847 123.214 120.400 -0.056 0.000 2.378 146 D HA 0.152 4.792 4.640 0.001 0.000 0.227 146 D C 1.471 177.715 176.300 -0.094 0.000 1.012 146 D CA 0.955 54.917 54.000 -0.062 0.000 0.905 146 D CB 0.098 40.884 40.800 -0.022 0.000 0.895 146 D HN 0.544 nan 8.370 nan 0.000 0.532 147 A N -0.235 122.490 122.820 -0.158 0.000 2.252 147 A HA 0.098 4.419 4.320 0.001 0.000 0.213 147 A C 1.155 178.634 177.584 -0.176 0.000 1.188 147 A CA -0.090 51.859 52.037 -0.146 0.000 0.863 147 A CB 0.075 18.992 19.000 -0.138 0.000 0.893 147 A HN 0.016 nan 8.150 nan 0.000 0.495 148 T N 1.656 116.066 114.554 -0.240 0.000 2.908 148 T HA 0.236 4.587 4.350 0.001 0.000 0.301 148 T C 1.520 176.140 174.700 -0.134 0.000 1.019 148 T CA 1.188 63.183 62.100 -0.175 0.000 1.152 148 T CB 0.866 69.651 68.868 -0.138 0.000 0.966 148 T HN 0.556 nan 8.240 nan 0.000 0.540 149 T N -0.323 114.166 114.554 -0.108 0.000 2.978 149 T HA 0.155 4.505 4.350 0.001 0.000 0.248 149 T C 0.428 174.833 174.700 -0.493 0.000 1.018 149 T CA 0.010 61.968 62.100 -0.238 0.000 1.026 149 T CB 0.306 69.096 68.868 -0.130 0.000 1.032 149 T HN 0.653 nan 8.240 nan 0.000 0.485 150 H N -0.478 118.521 119.070 -0.117 0.000 2.851 150 H HA 0.567 5.124 4.556 0.001 0.000 0.372 150 H C -2.070 173.207 175.328 -0.084 0.000 1.158 150 H CA -0.973 54.984 56.048 -0.153 0.000 1.159 150 H CB 2.346 31.990 29.762 -0.195 0.000 1.757 150 H HN 0.222 nan 8.280 nan 0.000 0.546 151 F N 2.440 122.292 119.950 -0.162 0.000 2.529 151 F HA 0.423 4.950 4.527 0.001 0.000 0.320 151 F C -0.939 174.733 175.800 -0.213 0.000 1.118 151 F CA -0.485 57.412 58.000 -0.173 0.000 0.915 151 F CB 0.966 39.886 39.000 -0.133 0.000 1.161 151 F HN 0.186 nan 8.300 nan 0.000 0.445 155 R N 2.488 123.048 120.500 0.101 0.000 2.234 155 R HA 0.453 4.793 4.340 0.001 0.000 0.324 155 R C -0.904 175.445 176.300 0.081 0.000 1.054 155 R CA -0.053 56.106 56.100 0.097 0.000 0.912 155 R CB 0.665 31.023 30.300 0.096 0.000 1.030 155 R HN 0.608 nan 8.270 nan 0.000 0.455 156 Q N 3.192 123.034 119.800 0.071 0.000 2.281 156 Q HA 0.287 4.628 4.340 0.001 0.000 0.263 156 Q C -0.371 175.658 176.000 0.048 0.000 0.989 156 Q CA -0.316 55.521 55.803 0.056 0.000 0.852 156 Q CB 1.983 30.750 28.738 0.049 0.000 1.337 156 Q HN 0.828 nan 8.270 nan 0.000 0.418 157 A N 2.986 125.832 122.820 0.043 0.000 1.940 157 A HA -0.113 4.207 4.320 0.001 0.000 0.219 157 A C 1.492 179.095 177.584 0.032 0.000 1.176 157 A CA 2.177 54.237 52.037 0.038 0.000 0.631 157 A CB -0.710 18.311 19.000 0.034 0.000 0.814 157 A HN 0.895 nan 8.150 nan 0.000 0.446 158 G N -1.398 107.419 108.800 0.028 0.000 2.414 158 G HA2 0.120 4.080 3.960 0.001 0.000 0.215 158 G HA3 0.120 4.080 3.960 0.001 0.000 0.215 158 G C 1.188 176.100 174.900 0.019 0.000 1.188 158 G CA 1.227 46.341 45.100 0.023 0.000 0.783 158 G HN 0.575 nan 8.290 nan 0.000 0.537 159 S N -1.618 114.092 115.700 0.016 0.000 2.753 159 S HA 0.581 5.051 4.470 0.001 0.000 0.302 159 S C 0.363 174.960 174.600 -0.004 0.000 1.104 159 S CA -0.165 58.038 58.200 0.006 0.000 0.968 159 S CB 1.223 64.424 63.200 0.002 0.000 1.278 159 S HN 0.332 nan 8.310 nan 0.000 0.549 160 S N 0.424 116.110 115.700 -0.022 0.000 2.584 160 S HA 0.317 4.788 4.470 0.001 0.000 0.270 160 S C 0.332 174.881 174.600 -0.085 0.000 1.346 160 S CA -0.602 57.567 58.200 -0.052 0.000 1.018 160 S CB -0.546 62.615 63.200 -0.065 0.000 0.899 160 S HN 0.524 nan 8.310 nan 0.000 0.542 161 I N 1.903 122.378 120.570 -0.159 0.000 2.892 161 I HA 0.319 4.490 4.170 0.001 0.000 0.287 161 I C 0.884 176.870 176.117 -0.220 0.000 1.205 161 I CA -0.704 60.478 61.300 -0.196 0.000 1.409 161 I CB 0.021 37.803 38.000 -0.365 0.000 1.367 161 I HN 0.655 nan 8.210 nan 0.000 0.597 162 T N 1.893 116.372 114.554 -0.125 0.000 2.788 162 T HA 0.238 4.588 4.350 0.001 0.000 0.287 162 T C 1.162 175.754 174.700 -0.180 0.000 1.007 162 T CA -0.639 61.401 62.100 -0.100 0.000 1.005 162 T CB 1.543 70.417 68.868 0.010 0.000 1.012 162 T HN 0.477 nan 8.240 nan 0.000 0.530 163 V N 2.096 121.927 119.914 -0.138 0.000 2.343 163 V HA -0.041 4.080 4.120 0.001 0.000 0.247 163 V C 2.978 179.017 176.094 -0.091 0.000 1.051 163 V CA 2.351 64.557 62.300 -0.157 0.000 1.036 163 V CB -1.706 30.057 31.823 -0.099 0.000 0.654 163 V HN 1.133 nan 8.190 nan 0.000 0.451 164 G N -0.264 108.544 108.800 0.015 0.000 2.513 164 G HA2 -0.235 3.726 3.960 0.001 0.000 0.219 164 G HA3 -0.235 3.726 3.960 0.001 0.000 0.219 164 G C 0.990 175.794 174.900 -0.161 0.000 1.160 164 G CA 1.551 46.700 45.100 0.083 0.000 0.767 164 G HN 0.521 nan 8.290 nan 0.000 0.571 168 A N 1.014 123.588 122.820 -0.410 0.000 1.940 168 A HA -0.178 4.142 4.320 0.001 0.000 0.219 168 A C 1.971 179.431 177.584 -0.207 0.000 1.176 168 A CA 2.025 53.737 52.037 -0.541 0.000 0.631 168 A CB -1.290 17.086 19.000 -1.041 0.000 0.814 168 A HN 0.590 nan 8.150 nan 0.000 0.446 169 F N -0.012 119.865 119.950 -0.121 0.000 2.102 169 F HA -0.130 4.398 4.527 0.001 0.000 0.298 169 F C 1.805 177.667 175.800 0.102 0.000 1.105 169 F CA 1.694 59.762 58.000 0.114 0.000 1.239 169 F CB -0.322 38.900 39.000 0.371 0.000 0.991 169 F HN 0.147 nan 8.300 nan 0.000 0.474 170 L N 0.626 121.908 121.223 0.098 0.000 2.141 170 L HA -0.120 4.220 4.340 0.001 0.000 0.209 170 L C 2.206 179.011 176.870 -0.109 0.000 1.094 170 L CA 1.532 56.380 54.840 0.013 0.000 0.763 170 L CB -0.919 41.272 42.059 0.221 0.000 0.908 170 L HN 0.036 nan 8.230 nan 0.000 0.437 171 K N -0.021 120.251 120.400 -0.213 0.000 2.515 171 K HA -0.119 4.201 4.320 0.001 0.000 0.196 171 K C 0.425 176.888 176.600 -0.229 0.000 1.038 171 K CA 0.326 56.445 56.287 -0.279 0.000 0.967 171 K CB 0.043 32.247 32.500 -0.494 0.000 0.780 171 K HN 0.239 nan 8.250 nan 0.000 0.483 172 K N -0.412 119.851 120.400 -0.228 0.000 3.434 172 K HA -0.106 4.215 4.320 0.001 0.000 0.303 172 K C -0.577 175.892 176.600 -0.219 0.000 1.351 172 K CA 0.669 56.833 56.287 -0.204 0.000 0.900 172 K CB -1.935 30.472 32.500 -0.155 0.000 1.385 172 K HN 0.130 nan 8.250 nan 0.000 0.477 173 T N 1.203 115.595 114.554 -0.270 0.000 2.919 173 T HA 0.231 4.581 4.350 0.001 0.000 0.302 173 T C 0.686 175.069 174.700 -0.528 0.000 1.031 173 T CA -0.534 61.367 62.100 -0.332 0.000 1.127 173 T CB 1.360 70.055 68.868 -0.288 0.000 0.952 173 T HN 0.018 nan 8.240 nan 0.000 0.540 174 V N 4.457 123.977 119.914 -0.656 0.000 2.485 174 V HA 0.140 4.260 4.120 0.001 0.000 0.287 174 V C 0.501 176.081 176.094 -0.858 0.000 1.022 174 V CA -0.020 61.648 62.300 -1.052 0.000 1.067 174 V CB -0.268 31.143 31.823 -0.687 0.000 0.967 174 V HN 0.682 nan 8.190 nan 0.000 0.479 175 I N 6.609 126.424 120.570 -1.259 0.000 2.359 175 I HA 0.544 4.714 4.170 0.001 0.000 0.294 175 I C 0.092 176.122 176.117 -0.145 0.000 0.987 175 I CA -0.263 60.819 61.300 -0.363 0.000 1.225 175 I CB 1.271 39.252 38.000 -0.032 0.000 1.366 175 I HN 0.623 nan 8.210 nan 0.000 0.466 176 I N 2.359 122.872 120.570 -0.096 0.000 3.206 176 I HA 0.748 4.919 4.170 0.001 0.000 0.313 176 I C -1.477 174.599 176.117 -0.070 0.000 1.103 176 I CA -0.795 60.431 61.300 -0.123 0.000 0.985 176 I CB 2.276 40.097 38.000 -0.299 0.000 1.240 176 I HN 0.455 nan 8.210 nan 0.000 0.464 177 D N 0.256 120.636 120.400 -0.034 0.000 2.614 177 D HA 0.223 4.864 4.640 0.001 0.000 0.264 177 D C 0.375 176.655 176.300 -0.034 0.000 1.092 177 D CA -0.336 53.657 54.000 -0.012 0.000 1.071 177 D CB 0.509 41.339 40.800 0.049 0.000 1.443 177 D HN 0.712 nan 8.370 nan 0.000 0.528 178 D N 0.017 120.420 120.400 0.006 0.000 2.170 178 D HA -0.312 4.328 4.640 0.001 0.000 0.193 178 D C 1.564 177.872 176.300 0.013 0.000 1.004 178 D CA 2.726 56.745 54.000 0.032 0.000 0.860 178 D CB -0.770 40.157 40.800 0.212 0.000 0.931 178 D HN 0.368 nan 8.370 nan 0.000 0.448 179 S N -0.801 114.939 115.700 0.066 0.000 2.406 179 S HA -0.197 4.273 4.470 0.001 0.000 0.228 179 S C 2.221 176.871 174.600 0.083 0.000 1.020 179 S CA 0.665 58.914 58.200 0.081 0.000 0.965 179 S CB -1.102 62.145 63.200 0.079 0.000 0.798 179 S HN 0.415 nan 8.310 nan 0.000 0.488 180 Y N 2.549 122.828 120.300 -0.034 0.000 2.181 180 Y HA 0.007 4.558 4.550 0.001 0.000 0.288 180 Y C 1.979 177.808 175.900 -0.120 0.000 1.146 180 Y CA 1.514 59.603 58.100 -0.019 0.000 1.164 180 Y CB -0.424 37.996 38.460 -0.066 0.000 0.982 180 Y HN 0.219 nan 8.280 nan 0.000 0.515 181 L N -0.201 120.846 121.223 -0.293 0.000 2.083 181 L HA -0.261 4.080 4.340 0.001 0.000 0.209 181 L C 2.460 179.036 176.870 -0.488 0.000 1.083 181 L CA 1.564 56.004 54.840 -0.666 0.000 0.752 181 L CB -0.705 40.512 42.059 -1.404 0.000 0.899 181 L HN 0.301 nan 8.230 nan 0.000 0.433 182 Q N -0.997 118.706 119.800 -0.162 0.000 2.050 182 Q HA -0.257 4.083 4.340 0.001 0.000 0.202 182 Q C 2.187 178.236 176.000 0.082 0.000 0.980 182 Q CA 1.912 57.800 55.803 0.142 0.000 0.840 182 Q CB -0.320 28.533 28.738 0.191 0.000 0.898 182 Q HN 0.387 nan 8.270 nan 0.000 0.424 183 Y N 1.232 121.440 120.300 -0.154 0.000 2.097 183 Y HA -0.255 4.296 4.550 0.001 0.000 0.282 183 Y C 1.981 177.743 175.900 -0.229 0.000 1.152 183 Y CA 1.231 59.224 58.100 -0.178 0.000 1.136 183 Y CB -0.698 37.635 38.460 -0.211 0.000 0.975 183 Y HN 0.158 nan 8.280 nan 0.000 0.498 184 L N 0.472 121.439 121.223 -0.427 0.000 2.042 184 L HA -0.195 4.145 4.340 0.001 0.000 0.210 184 L C 2.495 179.200 176.870 -0.275 0.000 1.076 184 L CA 2.529 57.069 54.840 -0.500 0.000 0.749 184 L CB -1.285 40.423 42.059 -0.585 0.000 0.893 184 L HN 0.387 nan 8.230 nan 0.000 0.432 185 S N -2.254 113.359 115.700 -0.145 0.000 2.406 185 S HA -0.162 4.308 4.470 0.001 0.000 0.228 185 S C 1.931 176.511 174.600 -0.034 0.000 1.020 185 S CA 1.189 59.354 58.200 -0.059 0.000 0.965 185 S CB -1.369 61.889 63.200 0.096 0.000 0.798 185 S HN 0.692 nan 8.310 nan 0.000 0.488 186 T N 0.752 115.312 114.554 0.009 0.000 2.904 186 T HA 0.019 4.370 4.350 0.001 0.000 0.267 186 T C 1.659 176.370 174.700 0.018 0.000 1.059 186 T CA 0.967 63.088 62.100 0.035 0.000 1.137 186 T CB -0.713 68.203 68.868 0.080 0.000 0.879 186 T HN 0.568 nan 8.240 nan 0.000 0.467 187 V N -1.236 118.668 119.914 -0.017 0.000 3.596 187 V HA 0.411 4.531 4.120 0.001 0.000 0.289 187 V C 2.170 178.248 176.094 -0.027 0.000 1.336 187 V CA 0.070 62.358 62.300 -0.019 0.000 1.137 187 V CB -0.585 31.210 31.823 -0.046 0.000 0.966 187 V HN 0.417 nan 8.190 nan 0.000 0.428 188 K N 2.178 122.532 120.400 -0.076 0.000 2.049 188 K HA -0.318 4.003 4.320 0.001 0.000 0.219 188 K C 2.229 178.895 176.600 0.109 0.000 1.056 188 K CA 2.865 59.089 56.287 -0.105 0.000 0.946 188 K CB -0.227 32.126 32.500 -0.245 0.000 0.723 188 K HN 0.763 nan 8.250 nan 0.000 0.453 189 E N 0.669 120.916 120.200 0.078 0.000 2.106 189 E HA -0.153 4.197 4.350 0.001 0.000 0.192 189 E C 1.956 178.632 176.600 0.126 0.000 0.984 189 E CA 1.821 58.295 56.400 0.123 0.000 0.806 189 E CB -0.805 28.942 29.700 0.079 0.000 0.750 189 E HN 0.338 nan 8.360 nan 0.000 0.458 190 S N 0.403 116.158 115.700 0.092 0.000 2.382 190 S HA -0.076 4.394 4.470 0.001 0.000 0.228 190 S C 2.083 176.732 174.600 0.082 0.000 1.027 190 S CA 1.148 59.394 58.200 0.077 0.000 0.991 190 S CB -0.265 62.970 63.200 0.059 0.000 0.823 190 S HN 0.170 nan 8.310 nan 0.000 0.469 191 V N 1.677 121.657 119.914 0.110 0.000 2.667 191 V HA -0.034 4.087 4.120 0.001 0.000 0.252 191 V C 2.228 178.364 176.094 0.070 0.000 1.065 191 V CA 1.403 63.763 62.300 0.100 0.000 1.083 191 V CB -0.625 31.290 31.823 0.154 0.000 0.692 191 V HN 0.509 nan 8.190 nan 0.000 0.468 192 I N 0.137 120.793 120.570 0.143 0.000 2.264 192 I HA -0.219 3.951 4.170 0.001 0.000 0.248 192 I C 2.484 178.622 176.117 0.036 0.000 1.111 192 I CA 1.435 62.779 61.300 0.073 0.000 1.382 192 I CB -0.224 37.910 38.000 0.224 0.000 1.060 192 I HN 0.368 nan 8.210 nan 0.000 0.418 193 E N -0.389 119.848 120.200 0.061 0.000 2.299 193 E HA -0.042 4.309 4.350 0.001 0.000 0.193 193 E C 0.097 176.711 176.600 0.023 0.000 0.998 193 E CA 0.619 57.047 56.400 0.047 0.000 0.851 193 E CB 0.033 29.767 29.700 0.057 0.000 0.795 193 E HN 0.307 nan 8.360 nan 0.000 0.492 194 D N -1.033 119.376 120.400 0.015 0.000 2.452 194 D HA 0.294 4.934 4.640 0.001 0.000 0.226 194 D C 0.218 176.512 176.300 -0.010 0.000 1.366 194 D CA -0.103 53.900 54.000 0.005 0.000 0.986 194 D CB 1.271 42.080 40.800 0.016 0.000 1.420 194 D HN -0.111 nan 8.370 nan 0.000 0.583 195 A N 2.289 125.090 122.820 -0.031 0.000 1.940 195 A HA -0.155 4.166 4.320 0.001 0.000 0.219 195 A C 1.976 179.544 177.584 -0.026 0.000 1.176 195 A CA 2.096 54.102 52.037 -0.053 0.000 0.631 195 A CB -0.415 18.542 19.000 -0.071 0.000 0.814 195 A HN 0.599 nan 8.150 nan 0.000 0.446 196 S N -0.608 115.088 115.700 -0.006 0.000 2.500 196 S HA 0.078 4.549 4.470 0.001 0.000 0.239 196 S C 0.861 175.468 174.600 0.012 0.000 0.989 196 S CA 0.310 58.514 58.200 0.007 0.000 0.951 196 S CB -0.749 62.459 63.200 0.014 0.000 0.759 196 S HN 0.419 nan 8.310 nan 0.000 0.523 200 D N 1.004 121.560 120.400 0.259 0.000 2.347 200 D HA 0.451 5.092 4.640 0.001 0.000 0.235 200 D C 0.986 177.389 176.300 0.172 0.000 1.149 200 D CA -0.029 54.087 54.000 0.193 0.000 0.850 200 D CB 1.679 42.562 40.800 0.137 0.000 1.061 200 D HN 0.415 nan 8.370 nan 0.000 0.487 201 A N 4.747 127.561 122.820 -0.011 0.000 1.969 201 A HA -0.095 4.226 4.320 0.001 0.000 0.218 201 A C 2.255 179.797 177.584 -0.069 0.000 1.169 201 A CA 0.701 52.521 52.037 -0.362 0.000 0.635 201 A CB -0.309 18.458 19.000 -0.387 0.000 0.810 201 A HN 0.710 nan 8.150 nan 0.000 0.445 202 L N -0.982 120.275 121.223 0.057 0.000 2.046 202 L HA -0.204 4.136 4.340 0.001 0.000 0.208 202 L C 2.582 179.507 176.870 0.092 0.000 1.077 202 L CA 1.852 56.767 54.840 0.125 0.000 0.747 202 L CB -0.718 41.397 42.059 0.094 0.000 0.896 202 L HN 0.392 nan 8.230 nan 0.000 0.432 203 E N -0.572 119.669 120.200 0.069 0.000 2.085 203 E HA -0.251 4.099 4.350 0.001 0.000 0.194 203 E C 2.299 178.931 176.600 0.054 0.000 0.994 203 E CA 1.609 58.042 56.400 0.056 0.000 0.801 203 E CB -0.375 29.375 29.700 0.083 0.000 0.743 203 E HN 0.480 nan 8.360 nan 0.000 0.453 204 C N -0.139 119.203 119.300 0.070 0.000 2.432 204 C HA -0.159 4.301 4.460 0.001 0.000 0.277 204 C C 2.436 177.472 174.990 0.076 0.000 1.249 204 C CA 0.833 59.887 59.018 0.061 0.000 1.725 204 C CB -1.217 26.528 27.740 0.007 0.000 2.028 204 C HN 0.510 nan 8.230 nan 0.000 0.477 205 F N 2.065 121.954 119.950 -0.102 0.000 2.069 205 F HA -0.066 4.461 4.527 0.001 0.000 0.298 205 F C 2.297 178.038 175.800 -0.098 0.000 1.113 205 F CA 2.207 60.145 58.000 -0.103 0.000 1.214 205 F CB -0.860 38.087 39.000 -0.088 0.000 0.978 205 F HN 0.244 nan 8.300 nan 0.000 0.474 206 K N -0.182 120.076 120.400 -0.236 0.000 2.097 206 K HA -0.237 4.084 4.320 0.001 0.000 0.206 206 K C 1.930 178.407 176.600 -0.204 0.000 1.049 206 K CA 1.574 57.672 56.287 -0.315 0.000 0.933 206 K CB -0.455 31.941 32.500 -0.174 0.000 0.717 206 K HN 0.258 nan 8.250 nan 0.000 0.442 207 N N 1.040 119.676 118.700 -0.106 0.000 2.166 207 N HA -0.095 4.646 4.740 0.001 0.000 0.186 207 N C 1.534 176.996 175.510 -0.079 0.000 1.019 207 N CA 0.940 53.950 53.050 -0.066 0.000 0.856 207 N CB 0.026 38.502 38.487 -0.018 0.000 0.993 207 N HN 0.093 nan 8.380 nan 0.000 0.426 208 I N 0.138 120.648 120.570 -0.100 0.000 2.179 208 I HA -0.235 3.935 4.170 0.001 0.000 0.242 208 I C 1.872 177.835 176.117 -0.257 0.000 1.088 208 I CA 0.889 62.111 61.300 -0.130 0.000 1.357 208 I CB -0.204 37.735 38.000 -0.101 0.000 1.051 208 I HN 0.182 nan 8.210 nan 0.000 0.409 209 I N 0.638 120.970 120.570 -0.398 0.000 2.163 209 I HA -0.343 3.827 4.170 0.001 0.000 0.243 209 I C 2.660 178.696 176.117 -0.136 0.000 1.085 209 I CA 1.451 62.528 61.300 -0.371 0.000 1.347 209 I CB -0.575 37.203 38.000 -0.370 0.000 1.044 209 I HN 0.257 nan 8.210 nan 0.000 0.408 210 K N 1.328 121.655 120.400 -0.121 0.000 2.002 210 K HA -0.213 4.108 4.320 0.001 0.000 0.209 210 K C 1.605 178.192 176.600 -0.021 0.000 1.048 210 K CA 1.935 58.186 56.287 -0.059 0.000 0.930 210 K CB -0.199 32.264 32.500 -0.062 0.000 0.714 210 K HN 0.236 nan 8.250 nan 0.000 0.438 211 N N 1.304 119.993 118.700 -0.018 0.000 2.571 211 N HA -0.056 4.684 4.740 0.001 0.000 0.189 211 N C -0.221 175.317 175.510 0.046 0.000 1.154 211 N CA 0.361 53.418 53.050 0.012 0.000 0.907 211 N CB -0.120 38.373 38.487 0.011 0.000 0.977 211 N HN 0.221 nan 8.380 nan 0.000 0.449 212 N N 0.893 119.637 118.700 0.074 0.000 2.354 212 N HA 0.038 4.779 4.740 0.001 0.000 0.287 212 N C -0.366 175.239 175.510 0.158 0.000 1.016 212 N CA -0.286 52.861 53.050 0.162 0.000 0.871 212 N CB 1.413 40.102 38.487 0.338 0.000 1.299 212 N HN 0.071 nan 8.380 nan 0.000 0.482 213 D N 1.647 122.112 120.400 0.108 0.000 2.328 213 D HA -0.058 4.582 4.640 0.001 0.000 0.226 213 D C 0.446 176.777 176.300 0.052 0.000 1.066 213 D CA 0.395 54.434 54.000 0.066 0.000 0.861 213 D CB 0.457 41.280 40.800 0.037 0.000 0.912 213 D HN 0.413 nan 8.370 nan 0.000 0.521 214 Q N -0.702 119.143 119.800 0.075 0.000 2.219 214 Q HA 0.247 4.588 4.340 0.001 0.000 0.209 214 Q C -1.095 174.778 176.000 -0.212 0.000 0.854 214 Q CA -0.120 55.659 55.803 -0.040 0.000 0.960 214 Q CB 0.307 28.973 28.738 -0.120 0.000 1.116 214 Q HN 0.091 nan 8.270 nan 0.000 0.500 215 F N 0.207 120.144 119.950 -0.022 0.000 2.529 215 F HA 0.482 5.010 4.527 0.001 0.000 0.320 215 F C -1.984 173.728 175.800 -0.147 0.000 1.118 215 F CA -2.703 55.191 58.000 -0.177 0.000 0.915 215 F CB 1.483 40.292 39.000 -0.319 0.000 1.161 215 F HN -0.068 nan 8.300 nan 0.000 0.445 216 P HA 0.081 nan 4.420 nan 0.000 0.271 216 P C 0.466 177.866 177.300 0.167 0.000 1.238 216 P CA 0.101 63.224 63.100 0.039 0.000 0.794 216 P CB 0.605 32.331 31.700 0.042 0.000 0.959 217 S N -0.897 114.862 115.700 0.099 0.000 2.359 217 S HA -0.088 4.383 4.470 0.001 0.000 0.224 217 S C 0.825 175.511 174.600 0.143 0.000 1.035 217 S CA 1.454 59.706 58.200 0.087 0.000 1.018 217 S CB -0.721 62.501 63.200 0.036 0.000 0.876 217 S HN 0.720 nan 8.310 nan 0.000 0.448 218 S N -0.353 115.450 115.700 0.172 0.000 2.546 218 S HA 0.532 5.003 4.470 0.001 0.000 0.274 218 S C -2.971 171.697 174.600 0.113 0.000 1.121 218 S CA -1.504 56.774 58.200 0.130 0.000 0.887 218 S CB 1.909 65.127 63.200 0.030 0.000 1.094 218 S HN -0.130 nan 8.310 nan 0.000 0.474 219 P HA -0.024 nan 4.420 nan 0.000 0.220 219 P C 0.791 178.039 177.300 -0.086 0.000 1.148 219 P CA 1.157 64.073 63.100 -0.306 0.000 0.803 219 P CB 0.065 31.413 31.700 -0.587 0.000 0.782 220 E N -0.697 119.465 120.200 -0.063 0.000 2.208 220 E HA -0.158 4.192 4.350 0.001 0.000 0.193 220 E C 1.672 178.270 176.600 -0.004 0.000 0.988 220 E CA 0.959 57.341 56.400 -0.030 0.000 0.828 220 E CB -0.899 28.782 29.700 -0.031 0.000 0.763 220 E HN 0.344 nan 8.360 nan 0.000 0.478 221 D N -0.652 119.752 120.400 0.008 0.000 2.097 221 D HA -0.168 4.472 4.640 0.001 0.000 0.195 221 D C 1.350 177.656 176.300 0.010 0.000 0.989 221 D CA 1.570 55.576 54.000 0.010 0.000 0.827 221 D CB -0.060 40.747 40.800 0.011 0.000 0.966 221 D HN 0.221 nan 8.370 nan 0.000 0.456 222 C N 0.217 119.530 119.300 0.021 0.000 2.466 222 C HA 0.127 4.587 4.460 0.001 0.000 0.278 222 C C 1.283 176.300 174.990 0.045 0.000 1.288 222 C CA -0.581 58.449 59.018 0.020 0.000 1.722 222 C CB -0.998 26.768 27.740 0.042 0.000 2.017 222 C HN 0.336 nan 8.230 nan 0.000 0.488 223 I N 2.768 123.367 120.570 0.048 0.000 2.821 223 I HA -0.088 4.082 4.170 0.001 0.000 0.294 223 I C 0.706 176.853 176.117 0.050 0.000 1.210 223 I CA 1.209 62.540 61.300 0.053 0.000 1.430 223 I CB -0.323 37.696 38.000 0.031 0.000 1.356 223 I HN 0.548 nan 8.210 nan 0.000 0.563 224 N N 2.728 121.467 118.700 0.064 0.000 2.753 224 N HA -0.234 4.506 4.740 0.001 0.000 0.251 224 N C 1.142 176.698 175.510 0.077 0.000 1.097 224 N CA 0.655 53.746 53.050 0.068 0.000 0.786 224 N CB -0.600 37.918 38.487 0.052 0.000 1.137 224 N HN 0.846 nan 8.380 nan 0.000 0.566 225 S N -0.459 115.285 115.700 0.073 0.000 2.481 225 S HA 0.025 4.495 4.470 0.001 0.000 0.231 225 S C 1.093 175.769 174.600 0.126 0.000 0.996 225 S CA 0.416 58.659 58.200 0.072 0.000 0.942 225 S CB 0.210 63.429 63.200 0.032 0.000 0.768 225 S HN 0.406 nan 8.310 nan 0.000 0.520 226 L N 1.831 123.149 121.223 0.159 0.000 3.066 226 L HA 0.321 4.661 4.340 0.001 0.000 0.265 226 L C 0.295 177.379 176.870 0.356 0.000 1.232 226 L CA -0.360 54.651 54.840 0.285 0.000 1.031 226 L CB -0.075 42.094 42.059 0.182 0.000 1.379 226 L HN 0.445 nan 8.230 nan 0.000 0.563 227 E N 0.070 120.398 120.200 0.214 0.000 2.414 227 E HA 0.317 4.667 4.350 0.001 0.000 0.263 227 E C 1.051 177.711 176.600 0.100 0.000 1.000 227 E CA 0.547 57.032 56.400 0.141 0.000 0.914 227 E CB 0.792 30.541 29.700 0.081 0.000 0.948 227 E HN 0.237 nan 8.360 nan 0.000 0.444 228 G N 2.603 111.420 108.800 0.029 0.000 2.279 228 G HA2 -0.267 3.693 3.960 0.001 0.000 0.223 228 G HA3 -0.267 3.693 3.960 0.001 0.000 0.223 228 G C -0.129 174.657 174.900 -0.191 0.000 1.015 228 G CA -0.110 44.919 45.100 -0.118 0.000 0.621 228 G HN 0.481 nan 8.290 nan 0.000 0.506 229 F N 2.477 122.470 119.950 0.071 0.000 2.379 229 F HA 0.639 5.167 4.527 0.001 0.000 0.332 229 F C 0.981 176.794 175.800 0.021 0.000 1.096 229 F CA 0.064 58.124 58.000 0.099 0.000 1.105 229 F CB 1.914 41.055 39.000 0.235 0.000 1.189 229 F HN 0.296 nan 8.300 nan 0.000 0.515 230 S N 1.187 116.976 115.700 0.149 0.000 2.536 230 S HA 0.834 5.305 4.470 0.001 0.000 0.298 230 S C -0.835 173.600 174.600 -0.276 0.000 1.083 230 S CA -0.883 57.294 58.200 -0.038 0.000 0.995 230 S CB 1.393 64.574 63.200 -0.031 0.000 1.058 230 S HN 0.966 nan 8.310 nan 0.000 0.488 231 C N 0.554 119.632 119.300 -0.369 0.000 2.994 231 C HA 0.993 5.454 4.460 0.001 0.000 0.305 231 C C 0.281 175.118 174.990 -0.255 0.000 1.251 231 C CA -0.360 58.307 59.018 -0.584 0.000 1.478 231 C CB 0.552 27.624 27.740 -1.113 0.000 1.922 231 C HN 1.341 nan 8.230 nan 0.000 0.472 235 N N 1.575 120.100 118.700 -0.292 0.000 3.594 235 N HA -0.256 4.485 4.740 0.001 0.000 0.203 235 N C 0.038 175.480 175.510 -0.113 0.000 0.298 235 N CA 2.536 55.488 53.050 -0.163 0.000 2.288 235 N CB -0.652 37.749 38.487 -0.143 0.000 1.381 235 N HN 1.024 nan 8.380 nan 0.000 0.377 236 T N -1.298 113.196 114.554 -0.099 0.000 0.541 236 T HA -0.139 4.211 4.350 0.001 0.000 0.774 236 T C 0.257 174.921 174.700 -0.060 0.000 0.992 236 T CA 1.188 63.246 62.100 -0.071 0.000 4.077 236 T CB -1.332 67.499 68.868 -0.062 0.000 2.303 236 T HN 1.410 nan 8.240 nan 0.000 0.398 237 S N 0.313 115.983 115.700 -0.049 0.000 2.579 237 S HA 0.465 4.935 4.470 0.001 0.000 0.275 237 S C 1.765 176.329 174.600 -0.061 0.000 1.345 237 S CA 0.038 58.214 58.200 -0.041 0.000 1.031 237 S CB 1.352 64.537 63.200 -0.025 0.000 0.892 237 S HN 1.927 nan 8.310 nan 0.000 0.529 238 S N 1.172 116.840 115.700 -0.053 0.000 2.402 238 S HA -0.160 4.310 4.470 0.001 0.000 0.229 238 S C 1.372 175.909 174.600 -0.105 0.000 1.021 238 S CA 1.005 59.155 58.200 -0.084 0.000 0.974 238 S CB -0.843 62.354 63.200 -0.004 0.000 0.800 238 S HN 0.845 nan 8.310 nan 0.000 0.484 239 E N 1.321 121.463 120.200 -0.097 0.000 2.070 239 E HA -0.136 4.214 4.350 0.001 0.000 0.197 239 E C 2.234 178.641 176.600 -0.322 0.000 1.004 239 E CA 1.373 57.608 56.400 -0.275 0.000 0.805 239 E CB -0.389 29.243 29.700 -0.113 0.000 0.744 239 E HN 0.552 nan 8.360 nan 0.000 0.451 240 S N -0.426 115.175 115.700 -0.165 0.000 2.382 240 S HA -0.198 4.272 4.470 0.001 0.000 0.228 240 S C 1.847 176.378 174.600 -0.116 0.000 1.027 240 S CA 1.331 59.460 58.200 -0.119 0.000 0.991 240 S CB -0.199 62.958 63.200 -0.072 0.000 0.823 240 S HN 0.352 nan 8.310 nan 0.000 0.469 241 H N 0.373 119.297 119.070 -0.243 0.000 2.293 241 H HA -0.043 4.513 4.556 0.001 0.000 0.300 241 H C 2.098 177.270 175.328 -0.260 0.000 1.082 241 H CA 2.229 58.113 56.048 -0.272 0.000 1.308 241 H CB -0.163 29.368 29.762 -0.385 0.000 1.375 241 H HN 0.435 nan 8.280 nan 0.000 0.495 242 H N -0.612 118.392 119.070 -0.110 0.000 2.423 242 H HA -0.100 4.457 4.556 0.001 0.000 0.297 242 H C 2.337 177.588 175.328 -0.128 0.000 1.075 242 H CA 1.126 57.084 56.048 -0.150 0.000 1.342 242 H CB -0.386 29.205 29.762 -0.286 0.000 1.395 242 H HN 0.329 nan 8.280 nan 0.000 0.530 243 L N 0.947 122.091 121.223 -0.130 0.000 1.989 243 L HA -0.151 4.190 4.340 0.001 0.000 0.211 243 L C 2.279 179.204 176.870 0.092 0.000 1.071 243 L CA 1.420 56.292 54.840 0.054 0.000 0.749 243 L CB -0.816 41.241 42.059 -0.003 0.000 0.890 243 L HN 0.134 nan 8.230 nan 0.000 0.431 244 L N -0.946 120.277 121.223 0.001 0.000 2.141 244 L HA -0.194 4.146 4.340 0.001 0.000 0.209 244 L C 2.483 179.351 176.870 -0.003 0.000 1.094 244 L CA 1.352 56.194 54.840 0.004 0.000 0.763 244 L CB -0.626 41.395 42.059 -0.063 0.000 0.908 244 L HN 0.405 nan 8.230 nan 0.000 0.437 245 E N 0.274 120.448 120.200 -0.042 0.000 2.106 245 E HA -0.190 4.160 4.350 0.001 0.000 0.192 245 E C 2.340 178.984 176.600 0.073 0.000 0.984 245 E CA 0.858 57.258 56.400 -0.000 0.000 0.806 245 E CB -0.017 29.692 29.700 0.016 0.000 0.750 245 E HN 0.421 nan 8.360 nan 0.000 0.458 246 L N 0.356 121.650 121.223 0.119 0.000 2.201 246 L HA -0.156 4.184 4.340 0.001 0.000 0.212 246 L C 1.997 178.937 176.870 0.116 0.000 1.105 246 L CA 0.669 55.588 54.840 0.133 0.000 0.775 246 L CB -0.098 42.073 42.059 0.187 0.000 0.913 246 L HN 0.173 nan 8.230 nan 0.000 0.440 247 L N -0.448 120.848 121.223 0.121 0.000 2.552 247 L HA 0.088 4.428 4.340 0.001 0.000 0.227 247 L C 1.223 178.157 176.870 0.106 0.000 1.146 247 L CA 0.540 55.449 54.840 0.116 0.000 0.858 247 L CB -0.423 41.715 42.059 0.130 0.000 0.969 247 L HN 0.435 nan 8.230 nan 0.000 0.451 248 G N 0.563 109.418 108.800 0.092 0.000 2.204 248 G HA2 -0.221 3.740 3.960 0.001 0.000 0.244 248 G HA3 -0.221 3.740 3.960 0.001 0.000 0.244 248 G C -0.486 174.472 174.900 0.097 0.000 1.062 248 G CA -0.475 44.677 45.100 0.087 0.000 0.798 248 G HN 0.049 nan 8.290 nan 0.000 0.496 249 L N 0.588 121.853 121.223 0.070 0.000 2.309 249 L HA 0.645 4.985 4.340 0.001 0.000 0.282 249 L C 0.773 177.643 176.870 0.000 0.000 1.036 249 L CA -1.247 53.628 54.840 0.058 0.000 0.806 249 L CB 1.233 43.316 42.059 0.040 0.000 1.220 249 L HN 0.194 nan 8.230 nan 0.000 0.429 250 R N 5.023 125.524 120.500 0.002 0.000 2.267 250 R HA 0.438 4.779 4.340 0.001 0.000 0.319 250 R C -0.904 175.361 176.300 -0.057 0.000 1.067 250 R CA -0.211 55.877 56.100 -0.020 0.000 0.936 250 R CB 0.344 30.640 30.300 -0.006 0.000 1.006 250 R HN 0.509 nan 8.270 nan 0.000 0.452 251 I N 1.694 122.230 120.570 -0.057 0.000 2.382 251 I HA 0.197 4.368 4.170 0.001 0.000 0.286 251 I C -0.033 176.102 176.117 0.030 0.000 1.002 251 I CA -0.431 60.834 61.300 -0.058 0.000 1.135 251 I CB 1.915 39.812 38.000 -0.172 0.000 1.288 251 I HN 0.299 nan 8.210 nan 0.000 0.448 252 S N 3.530 119.249 115.700 0.031 0.000 2.462 252 S HA 0.464 4.935 4.470 0.001 0.000 0.294 252 S C 0.178 174.871 174.600 0.155 0.000 1.144 252 S CA -0.690 57.556 58.200 0.078 0.000 1.088 252 S CB 1.281 64.506 63.200 0.040 0.000 1.009 252 S HN 0.723 nan 8.310 nan 0.000 0.484 253 T N 1.394 116.041 114.554 0.155 0.000 2.874 253 T HA 0.608 4.958 4.350 0.001 0.000 0.321 253 T C -0.143 174.658 174.700 0.169 0.000 1.075 253 T CA -0.897 61.287 62.100 0.140 0.000 0.966 253 T CB -0.548 68.349 68.868 0.049 0.000 1.001 253 T HN 0.457 nan 8.240 nan 0.000 0.476 257 L N 0.532 121.953 121.223 0.330 0.000 4.029 257 L HA -0.147 4.194 4.340 0.001 0.000 0.394 257 L C 0.838 177.853 176.870 0.243 0.000 0.733 257 L CA 2.340 57.440 54.840 0.433 0.000 2.638 257 L CB -1.525 40.706 42.059 0.287 0.000 1.037 257 L HN 0.492 nan 8.230 nan 0.000 0.655 258 G N -1.147 107.753 108.800 0.167 0.000 3.233 258 G HA2 0.133 4.094 3.960 0.001 0.000 0.227 258 G HA3 0.133 4.094 3.960 0.001 0.000 0.227 258 G C 0.566 175.518 174.900 0.087 0.000 1.175 258 G CA 0.518 45.678 45.100 0.100 0.000 0.781 258 G HN 0.496 nan 8.290 nan 0.000 0.542 259 D N 0.550 121.030 120.400 0.134 0.000 2.342 259 D HA 0.123 4.764 4.640 0.001 0.000 0.221 259 D C 0.743 177.042 176.300 -0.003 0.000 1.101 259 D CA -0.126 53.933 54.000 0.099 0.000 0.837 259 D CB 0.588 41.498 40.800 0.184 0.000 0.938 259 D HN 0.312 nan 8.370 nan 0.000 0.508 260 I N 2.172 122.705 120.570 -0.062 0.000 2.278 260 I HA 0.055 4.226 4.170 0.001 0.000 0.296 260 I C 0.141 176.207 176.117 -0.085 0.000 1.121 260 I CA -0.349 60.847 61.300 -0.173 0.000 1.267 260 I CB 0.244 38.117 38.000 -0.212 0.000 1.447 260 I HN -0.251 nan 8.210 nan 0.000 0.509 261 D N 5.573 125.926 120.400 -0.078 0.000 2.478 261 D HA 0.132 4.772 4.640 0.001 0.000 0.269 261 D C 1.271 177.544 176.300 -0.046 0.000 1.232 261 D CA -0.681 53.292 54.000 -0.044 0.000 1.059 261 D CB 0.705 41.486 40.800 -0.032 0.000 1.104 261 D HN 0.373 nan 8.370 nan 0.000 0.566 262 K N 0.505 120.888 120.400 -0.028 0.000 2.217 262 K HA -0.116 4.205 4.320 0.001 0.000 0.202 262 K C 1.218 177.802 176.600 -0.027 0.000 1.051 262 K CA 1.032 57.305 56.287 -0.023 0.000 0.952 262 K CB -0.233 32.259 32.500 -0.012 0.000 0.736 262 K HN 0.435 nan 8.250 nan 0.000 0.453 263 E N 1.046 121.228 120.200 -0.029 0.000 2.048 263 E HA -0.200 4.150 4.350 0.001 0.000 0.202 263 E C 2.075 178.650 176.600 -0.041 0.000 1.021 263 E CA 1.479 57.862 56.400 -0.029 0.000 0.825 263 E CB -0.206 29.479 29.700 -0.026 0.000 0.756 263 E HN 0.122 nan 8.360 nan 0.000 0.454 264 L N 0.560 121.744 121.223 -0.066 0.000 1.994 264 L HA -0.210 4.131 4.340 0.001 0.000 0.208 264 L C 2.332 179.152 176.870 -0.082 0.000 1.071 264 L CA 1.449 56.232 54.840 -0.096 0.000 0.745 264 L CB -0.492 41.463 42.059 -0.174 0.000 0.892 264 L HN 0.173 nan 8.230 nan 0.000 0.431 265 I N -1.614 118.913 120.570 -0.072 0.000 2.151 265 I HA -0.376 3.795 4.170 0.001 0.000 0.243 265 I C 2.645 178.752 176.117 -0.016 0.000 1.080 265 I CA 1.732 63.008 61.300 -0.040 0.000 1.339 265 I CB -0.716 37.270 38.000 -0.023 0.000 1.039 265 I HN 0.216 nan 8.210 nan 0.000 0.409 266 S N 0.592 116.283 115.700 -0.016 0.000 2.474 266 S HA -0.153 4.317 4.470 0.001 0.000 0.235 266 S C 1.569 176.166 174.600 -0.006 0.000 0.997 266 S CA 1.558 59.755 58.200 -0.005 0.000 0.949 266 S CB -0.189 63.007 63.200 -0.007 0.000 0.766 266 S HN 0.621 nan 8.310 nan 0.000 0.517 267 K N -0.525 119.866 120.400 -0.016 0.000 2.501 267 K HA 0.304 4.624 4.320 0.001 0.000 0.204 267 K C -0.433 176.153 176.600 -0.022 0.000 1.067 267 K CA -0.331 55.946 56.287 -0.016 0.000 1.060 267 K CB 0.810 33.298 32.500 -0.019 0.000 0.873 267 K HN -0.009 nan 8.250 nan 0.000 0.540 268 T N 0.787 115.326 114.554 -0.024 0.000 2.848 268 T HA 0.214 4.565 4.350 0.001 0.000 0.285 268 T C -0.337 174.373 174.700 0.016 0.000 0.995 268 T CA -0.758 61.317 62.100 -0.040 0.000 0.970 268 T CB 1.794 70.607 68.868 -0.092 0.000 0.976 268 T HN 0.054 nan 8.240 nan 0.000 0.441 269 D N 1.469 121.899 120.400 0.051 0.000 2.216 269 D HA 0.146 4.786 4.640 0.001 0.000 0.208 269 D C 0.519 177.027 176.300 0.346 0.000 0.960 269 D CA 1.142 55.280 54.000 0.230 0.000 0.861 269 D CB 0.452 41.506 40.800 0.424 0.000 0.985 269 D HN 0.591 nan 8.370 nan 0.000 0.493 270 F N -1.255 118.759 119.950 0.106 0.000 2.789 270 F HA 0.574 5.102 4.527 0.001 0.000 0.319 270 F C -1.388 174.389 175.800 -0.038 0.000 1.168 270 F CA -1.423 56.600 58.000 0.039 0.000 0.934 270 F CB 1.687 40.719 39.000 0.054 0.000 1.375 270 F HN -0.279 nan 8.300 nan 0.000 0.480 271 V N 1.752 121.699 119.914 0.054 0.000 2.789 271 V HA 0.820 4.941 4.120 0.001 0.000 0.311 271 V C -1.796 174.327 176.094 0.049 0.000 1.073 271 V CA -0.744 61.543 62.300 -0.021 0.000 0.921 271 V CB 2.043 33.855 31.823 -0.019 0.000 1.009 271 V HN 0.867 nan 8.190 nan 0.000 0.426 272 V N 7.459 127.410 119.914 0.061 0.000 2.417 272 V HA 0.557 4.678 4.120 0.001 0.000 0.291 272 V C -0.106 176.012 176.094 0.041 0.000 1.024 272 V CA -0.463 61.867 62.300 0.051 0.000 0.861 272 V CB 1.308 33.162 31.823 0.051 0.000 0.985 272 V HN 0.771 nan 8.190 nan 0.000 0.436 273 L N 3.624 124.866 121.223 0.031 0.000 2.333 273 L HA 0.543 4.883 4.340 0.001 0.000 0.269 273 L C 0.491 177.372 176.870 0.018 0.000 1.010 273 L CA -0.623 54.251 54.840 0.057 0.000 0.818 273 L CB 1.848 44.017 42.059 0.185 0.000 1.306 273 L HN 0.600 nan 8.230 nan 0.000 0.430 274 N N 0.735 119.442 118.700 0.012 0.000 2.340 274 N HA -0.003 4.738 4.740 0.001 0.000 0.236 274 N C 0.458 175.998 175.510 0.050 0.000 1.296 274 N CA 0.052 53.105 53.050 0.006 0.000 0.896 274 N CB 0.720 39.203 38.487 -0.007 0.000 1.127 274 N HN 0.628 nan 8.380 nan 0.000 0.442 275 N N 0.833 119.549 118.700 0.026 0.000 2.166 275 N HA -0.174 4.566 4.740 0.001 0.000 0.186 275 N C 1.609 177.185 175.510 0.110 0.000 1.019 275 N CA 1.134 54.215 53.050 0.051 0.000 0.856 275 N CB -0.029 38.469 38.487 0.018 0.000 0.993 275 N HN 0.499 nan 8.380 nan 0.000 0.426 276 A N 0.843 123.710 122.820 0.078 0.000 1.855 276 A HA -0.054 4.267 4.320 0.001 0.000 0.215 276 A C 2.338 179.981 177.584 0.098 0.000 1.191 276 A CA 1.064 53.146 52.037 0.075 0.000 0.613 276 A CB -0.942 18.084 19.000 0.043 0.000 0.829 276 A HN 0.189 nan 8.150 nan 0.000 0.442 277 V N -1.332 118.644 119.914 0.104 0.000 2.626 277 V HA -0.193 3.928 4.120 0.001 0.000 0.252 277 V C 2.125 178.332 176.094 0.188 0.000 1.067 277 V CA 2.135 64.508 62.300 0.121 0.000 1.081 277 V CB -0.683 31.198 31.823 0.096 0.000 0.686 277 V HN 0.672 nan 8.190 nan 0.000 0.468 278 Y N 0.788 121.145 120.300 0.095 0.000 2.293 278 Y HA -0.130 4.420 4.550 0.001 0.000 0.291 278 Y C 2.205 178.190 175.900 0.142 0.000 1.137 278 Y CA 2.168 60.350 58.100 0.136 0.000 1.202 278 Y CB 0.079 38.587 38.460 0.080 0.000 0.990 278 Y HN 0.405 nan 8.280 nan 0.000 0.537 279 D N -1.334 119.161 120.400 0.158 0.000 2.269 279 D HA -0.085 4.555 4.640 0.001 0.000 0.220 279 D C 2.327 178.628 176.300 0.002 0.000 0.962 279 D CA 1.512 55.557 54.000 0.075 0.000 0.884 279 D CB -0.290 40.588 40.800 0.129 0.000 1.023 279 D HN 0.438 nan 8.370 nan 0.000 0.484 280 S N 0.487 116.198 115.700 0.019 0.000 2.387 280 S HA -0.023 4.448 4.470 0.001 0.000 0.221 280 S C 1.295 175.871 174.600 -0.039 0.000 1.041 280 S CA 0.306 58.501 58.200 -0.007 0.000 0.959 280 S CB -0.247 62.959 63.200 0.010 0.000 0.843 280 S HN -0.084 nan 8.310 nan 0.000 0.488 281 E N 1.511 121.701 120.200 -0.016 0.000 2.452 281 E HA 0.256 4.606 4.350 0.001 0.000 0.293 281 E C 0.604 177.104 176.600 -0.167 0.000 1.535 281 E CA -0.063 56.314 56.400 -0.038 0.000 1.816 281 E CB 0.086 29.816 29.700 0.049 0.000 1.494 281 E HN 0.454 nan 8.360 nan 0.000 0.464 282 K N 0.072 120.286 120.400 -0.310 0.000 2.426 282 K HA 0.108 4.429 4.320 0.001 0.000 0.193 282 K C 1.015 177.213 176.600 -0.670 0.000 1.028 282 K CA 0.378 56.248 56.287 -0.696 0.000 1.047 282 K CB 0.364 32.611 32.500 -0.421 0.000 0.821 282 K HN 0.334 nan 8.250 nan 0.000 0.513 283 I N -0.123 120.229 120.570 -0.365 0.000 2.852 283 I HA -0.107 4.064 4.170 0.001 0.000 0.264 283 I C 1.833 177.825 176.117 -0.207 0.000 1.179 283 I CA 0.772 61.926 61.300 -0.243 0.000 1.480 283 I CB 0.121 38.040 38.000 -0.135 0.000 1.111 283 I HN -0.024 nan 8.210 nan 0.000 0.441 284 S N 0.625 116.211 115.700 -0.190 0.000 2.603 284 S HA 0.233 4.704 4.470 0.001 0.000 0.232 284 S C 0.364 174.988 174.600 0.040 0.000 1.016 284 S CA -0.737 57.427 58.200 -0.060 0.000 0.976 284 S CB -0.473 62.723 63.200 -0.008 0.000 0.921 284 S HN 0.282 nan 8.310 nan 0.000 0.516 285 F N 2.632 122.592 119.950 0.016 0.000 2.377 285 F HA 0.834 5.362 4.527 0.001 0.000 0.328 285 F C -2.460 173.353 175.800 0.022 0.000 1.094 285 F CA -3.868 54.150 58.000 0.028 0.000 1.093 285 F CB -1.083 37.941 39.000 0.039 0.000 1.214 285 F HN -0.152 nan 8.300 nan 0.000 0.518 286 P HA 0.011 nan 4.420 nan 0.000 0.267 286 P C 0.189 177.647 177.300 0.263 0.000 1.200 286 P CA 0.051 63.280 63.100 0.216 0.000 0.772 286 P CB 0.709 32.464 31.700 0.092 0.000 0.855 287 E N 1.673 121.971 120.200 0.163 0.000 2.107 287 E HA -0.082 4.268 4.350 0.001 0.000 0.191 287 E C 1.667 178.356 176.600 0.148 0.000 0.982 287 E CA 1.294 57.784 56.400 0.150 0.000 0.809 287 E CB -0.828 28.921 29.700 0.083 0.000 0.756 287 E HN 0.590 nan 8.360 nan 0.000 0.459 288 G N 1.487 110.358 108.800 0.118 0.000 2.662 288 G HA2 0.163 4.124 3.960 0.001 0.000 0.212 288 G HA3 0.163 4.124 3.960 0.001 0.000 0.212 288 G C 0.848 175.831 174.900 0.138 0.000 1.141 288 G CA -0.226 44.945 45.100 0.118 0.000 0.797 288 G HN 0.100 nan 8.290 nan 0.000 0.531 289 I N 0.713 121.355 120.570 0.120 0.000 2.396 289 I HA 0.335 4.506 4.170 0.001 0.000 0.292 289 I C -0.526 175.680 176.117 0.148 0.000 0.999 289 I CA -1.172 60.201 61.300 0.122 0.000 1.310 289 I CB 1.515 39.543 38.000 0.046 0.000 1.404 289 I HN -0.076 nan 8.210 nan 0.000 0.496 290 F N 6.392 126.372 119.950 0.050 0.000 2.467 290 F HA 0.330 4.857 4.527 0.001 0.000 0.362 290 F C -0.292 175.522 175.800 0.024 0.000 1.090 290 F CA -0.895 57.127 58.000 0.036 0.000 1.202 290 F CB 0.306 39.341 39.000 0.058 0.000 1.113 290 F HN 0.389 nan 8.300 nan 0.000 0.541 291 C N 8.107 127.164 119.300 -0.404 0.000 2.379 291 C HA 0.790 5.250 4.460 0.001 0.000 0.323 291 C C -0.710 174.044 174.990 -0.394 0.000 1.262 291 C CA -0.740 58.002 59.018 -0.460 0.000 1.581 291 C CB 0.175 27.556 27.740 -0.598 0.000 2.221 291 C HN 0.757 nan 8.230 nan 0.000 0.497 292 L N 1.289 122.295 121.223 -0.360 0.000 2.409 292 L HA 0.835 5.176 4.340 0.001 0.000 0.255 292 L C -0.048 176.670 176.870 -0.254 0.000 1.027 292 L CA -0.607 54.060 54.840 -0.288 0.000 0.834 292 L CB 0.334 42.149 42.059 -0.406 0.000 1.426 292 L HN 0.512 nan 8.230 nan 0.000 0.411 293 T N -0.548 113.751 114.554 -0.425 0.000 2.816 293 T HA 0.367 4.717 4.350 0.001 0.000 0.282 293 T C 1.109 175.720 174.700 -0.148 0.000 0.993 293 T CA 0.195 62.114 62.100 -0.302 0.000 0.994 293 T CB 0.437 69.065 68.868 -0.400 0.000 1.025 293 T HN 0.681 nan 8.240 nan 0.000 0.529 294 I N 1.631 122.149 120.570 -0.087 0.000 2.208 294 I HA -0.051 4.119 4.170 0.001 0.000 0.245 294 I C 2.449 178.566 176.117 0.001 0.000 1.097 294 I CA 2.109 63.394 61.300 -0.025 0.000 1.363 294 I CB -0.441 37.537 38.000 -0.036 0.000 1.051 294 I HN 0.952 nan 8.210 nan 0.000 0.413 295 E N -0.106 120.065 120.200 -0.048 0.000 2.070 295 E HA -0.338 4.013 4.350 0.001 0.000 0.197 295 E C 2.187 178.802 176.600 0.026 0.000 1.004 295 E CA 1.873 58.261 56.400 -0.020 0.000 0.805 295 E CB -0.208 29.453 29.700 -0.065 0.000 0.744 295 E HN 0.655 nan 8.360 nan 0.000 0.451 296 Q N -0.164 119.608 119.800 -0.048 0.000 2.119 296 Q HA -0.139 4.202 4.340 0.001 0.000 0.201 296 Q C 2.317 178.310 176.000 -0.012 0.000 0.972 296 Q CA 1.095 56.874 55.803 -0.039 0.000 0.847 296 Q CB -0.107 28.572 28.738 -0.097 0.000 0.903 296 Q HN 0.292 nan 8.270 nan 0.000 0.433 297 L N 0.282 121.497 121.223 -0.013 0.000 2.042 297 L HA -0.182 4.158 4.340 0.001 0.000 0.210 297 L C 1.852 178.753 176.870 0.053 0.000 1.076 297 L CA 1.783 56.617 54.840 -0.010 0.000 0.749 297 L CB -0.755 41.317 42.059 0.021 0.000 0.893 297 L HN 0.441 nan 8.230 nan 0.000 0.432 298 W N 0.787 122.040 121.300 -0.078 0.000 2.338 298 W HA -0.269 4.391 4.660 0.001 0.000 0.304 298 W C 2.236 178.707 176.519 -0.080 0.000 1.212 298 W CA 1.948 59.248 57.345 -0.074 0.000 1.264 298 W CB -0.008 29.397 29.460 -0.092 0.000 1.142 298 W HN 0.235 nan 8.180 nan 0.000 0.512 299 K N -0.414 119.997 120.400 0.018 0.000 2.097 299 K HA -0.208 4.112 4.320 0.001 0.000 0.206 299 K C 1.744 178.264 176.600 -0.134 0.000 1.049 299 K CA 1.387 57.628 56.287 -0.076 0.000 0.933 299 K CB -0.306 32.189 32.500 -0.010 0.000 0.717 299 K HN 0.077 nan 8.250 nan 0.000 0.442 300 I N 1.592 122.093 120.570 -0.116 0.000 2.163 300 I HA -0.275 3.896 4.170 0.001 0.000 0.243 300 I C 2.272 178.274 176.117 -0.192 0.000 1.085 300 I CA 1.281 62.498 61.300 -0.138 0.000 1.347 300 I CB -0.977 36.940 38.000 -0.138 0.000 1.044 300 I HN 0.106 nan 8.210 nan 0.000 0.408 301 I N 0.815 121.233 120.570 -0.254 0.000 2.194 301 I HA -0.283 3.888 4.170 0.001 0.000 0.246 301 I C 2.689 178.580 176.117 -0.378 0.000 1.093 301 I CA 1.579 62.681 61.300 -0.331 0.000 1.355 301 I CB -0.977 36.749 38.000 -0.456 0.000 1.046 301 I HN 0.194 nan 8.210 nan 0.000 0.413 302 I N 0.156 120.449 120.570 -0.462 0.000 2.286 302 I HA -0.202 3.969 4.170 0.001 0.000 0.248 302 I C 1.136 177.136 176.117 -0.195 0.000 1.115 302 I CA 0.688 61.774 61.300 -0.357 0.000 1.392 302 I CB -0.301 37.497 38.000 -0.337 0.000 1.065 302 I HN 0.173 nan 8.210 nan 0.000 0.418 303 E N 1.268 121.369 120.200 -0.165 0.000 2.422 303 E HA -0.009 4.341 4.350 0.001 0.000 0.260 303 E C 1.129 177.674 176.600 -0.092 0.000 1.108 303 E CA 0.104 56.438 56.400 -0.109 0.000 0.943 303 E CB 0.341 29.982 29.700 -0.099 0.000 0.961 303 E HN 0.274 nan 8.360 nan 0.000 0.443 304 R N 1.421 121.882 120.500 -0.066 0.000 2.115 304 R HA -0.035 4.305 4.340 0.001 0.000 0.230 304 R C 1.236 177.507 176.300 -0.047 0.000 1.111 304 R CA 0.644 56.714 56.100 -0.050 0.000 0.976 304 R CB -0.022 30.256 30.300 -0.036 0.000 0.870 304 R HN 0.430 nan 8.270 nan 0.000 0.445 305 N N 0.797 119.464 118.700 -0.054 0.000 2.512 305 N HA -0.037 4.703 4.740 0.001 0.000 0.183 305 N C 1.230 176.704 175.510 -0.059 0.000 1.073 305 N CA 0.485 53.505 53.050 -0.051 0.000 0.911 305 N CB 0.072 38.525 38.487 -0.057 0.000 0.964 305 N HN 0.080 nan 8.380 nan 0.000 0.447 306 S N 1.687 117.341 115.700 -0.078 0.000 2.472 306 S HA -0.299 4.172 4.470 0.001 0.000 0.292 306 S C 1.880 176.409 174.600 -0.118 0.000 1.175 306 S CA 1.655 59.791 58.200 -0.107 0.000 1.249 306 S CB -0.385 62.752 63.200 -0.105 0.000 1.208 306 S HN 0.493 nan 8.310 nan 0.000 0.442 307 R N 0.554 121.025 120.500 -0.048 0.000 2.075 307 R HA -0.009 4.332 4.340 0.001 0.000 0.232 307 R C 2.580 178.901 176.300 0.034 0.000 1.126 307 R CA 1.324 57.435 56.100 0.018 0.000 0.963 307 R CB -0.286 30.126 30.300 0.186 0.000 0.858 307 R HN 0.565 nan 8.270 nan 0.000 0.435 308 E N 0.519 120.728 120.200 0.015 0.000 2.204 308 E HA -0.203 4.147 4.350 0.001 0.000 0.195 308 E C 1.665 178.238 176.600 -0.045 0.000 0.990 308 E CA 0.789 57.190 56.400 0.002 0.000 0.821 308 E CB 0.149 29.843 29.700 -0.009 0.000 0.750 308 E HN 0.094 nan 8.360 nan 0.000 0.477 309 L N 0.491 121.664 121.223 -0.084 0.000 2.095 309 L HA -0.050 4.290 4.340 0.001 0.000 0.204 309 L C 2.074 178.835 176.870 -0.183 0.000 1.080 309 L CA 1.288 56.054 54.840 -0.124 0.000 0.759 309 L CB -0.178 41.807 42.059 -0.123 0.000 0.914 309 L HN 0.191 nan 8.230 nan 0.000 0.439 310 I N -1.901 118.536 120.570 -0.221 0.000 2.286 310 I HA -0.221 3.949 4.170 0.001 0.000 0.245 310 I C 2.353 178.369 176.117 -0.169 0.000 1.104 310 I CA 0.730 61.853 61.300 -0.294 0.000 1.397 310 I CB -0.328 37.355 38.000 -0.529 0.000 1.072 310 I HN 0.133 nan 8.210 nan 0.000 0.417 311 S N 1.504 117.187 115.700 -0.028 0.000 2.365 311 S HA -0.269 4.202 4.470 0.001 0.000 0.221 311 S C 1.924 176.524 174.600 0.000 0.000 1.037 311 S CA 2.161 60.429 58.200 0.113 0.000 1.060 311 S CB -0.443 62.856 63.200 0.165 0.000 0.974 311 S HN 0.499 nan 8.310 nan 0.000 0.427 312 K N 0.970 121.337 120.400 -0.054 0.000 2.442 312 K HA -0.037 4.283 4.320 0.001 0.000 0.198 312 K C 1.598 178.099 176.600 -0.165 0.000 1.044 312 K CA 1.472 57.705 56.287 -0.091 0.000 0.948 312 K CB -0.015 32.433 32.500 -0.086 0.000 0.762 312 K HN 0.159 nan 8.250 nan 0.000 0.472 313 E N 0.866 120.913 120.200 -0.255 0.000 2.250 313 E HA 0.018 4.368 4.350 0.001 0.000 0.192 313 E C 1.633 178.009 176.600 -0.372 0.000 0.986 313 E CA 0.357 56.486 56.400 -0.450 0.000 0.849 313 E CB 0.139 29.330 29.700 -0.849 0.000 0.797 313 E HN 0.302 nan 8.360 nan 0.000 0.482 314 I N 1.416 121.886 120.570 -0.167 0.000 2.353 314 I HA -0.135 4.035 4.170 0.001 0.000 0.248 314 I C 1.646 177.769 176.117 0.011 0.000 1.119 314 I CA 1.136 62.443 61.300 0.012 0.000 1.417 314 I CB -1.130 36.955 38.000 0.142 0.000 1.078 314 I HN 0.179 nan 8.210 nan 0.000 0.421 315 E N 0.716 120.902 120.200 -0.024 0.000 2.274 315 E HA -0.173 4.177 4.350 0.001 0.000 0.194 315 E C 2.166 178.713 176.600 -0.087 0.000 0.996 315 E CA 0.400 56.785 56.400 -0.025 0.000 0.840 315 E CB -0.172 29.511 29.700 -0.029 0.000 0.772 315 E HN 0.520 nan 8.360 nan 0.000 0.491 316 R N 0.956 121.371 120.500 -0.143 0.000 2.075 316 R HA 0.021 4.362 4.340 0.001 0.000 0.226 316 R C 1.910 178.102 176.300 -0.180 0.000 1.114 316 R CA 0.513 56.473 56.100 -0.234 0.000 0.972 316 R CB 0.002 30.170 30.300 -0.221 0.000 0.869 316 R HN 0.073 nan 8.270 nan 0.000 0.437 317 L N 0.867 122.078 121.223 -0.020 0.000 2.627 317 L HA 0.134 4.475 4.340 0.001 0.000 0.232 317 L C 1.908 178.919 176.870 0.236 0.000 1.150 317 L CA 0.400 55.326 54.840 0.144 0.000 0.917 317 L CB 0.243 42.385 42.059 0.138 0.000 1.104 317 L HN 0.205 nan 8.230 nan 0.000 0.445 318 K N -1.176 119.365 120.400 0.234 0.000 2.504 318 K HA 0.094 4.414 4.320 0.001 0.000 0.203 318 K C -0.264 176.556 176.600 0.368 0.000 1.350 318 K CA -0.217 56.214 56.287 0.240 0.000 0.953 318 K CB 0.726 33.308 32.500 0.138 0.000 1.243 318 K HN -0.057 nan 8.250 nan 0.000 0.534 319 Y N 0.000 120.309 120.300 0.015 0.000 2.660 319 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 319 Y CA 0.000 58.106 58.100 0.010 0.000 1.940 319 Y CB 0.000 38.467 38.460 0.012 0.000 1.050 319 Y HN 0.000 nan 8.280 nan 0.000 0.758