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 1fcj_1_B DATA FIRST_RESID 1 DATA SEQUENCE SKIYEDNSLT IGHTPLVRLN RIGNGRILAK VESRNPSFSV KCRIGANMIW DATA SEQUENCE DAEKRGVLKP GVELVEPTNG NTGIALAYVA AARGYKLTLT MPETMSIERR DATA SEQUENCE KLLKALGANL VLTEGAKGMK GAIQKAEEIV ASDPQKYLLL QQFSNPANPE DATA SEQUENCE IHEKTTGPEI WEDTDGQVDV FISGVGTGGT LTGVTRYIKG TKGKTDLITV DATA SEQUENCE AVEPTDSPVI AQALAGEEIK PGPHKIQGIG AGFIPGNLDL KLIDKVVGIT DATA SEQUENCE NEEAISTARR LMEEEGILAG ISSGAAVAAA LKLQEDESFT NKNIVVILPS DATA SEQUENCE SGER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.529 174.600 -0.118 0.000 1.055 1 S CA 0.000 58.155 58.200 -0.075 0.000 1.107 1 S CB 0.000 63.158 63.200 -0.069 0.000 0.593 2 K N 1.181 121.493 120.400 -0.146 0.000 3.050 2 K HA 0.478 4.798 4.320 -0.000 0.000 0.185 2 K C -1.684 174.726 176.600 -0.316 0.000 1.147 2 K CA -0.325 55.804 56.287 -0.263 0.000 0.916 2 K CB 0.120 32.495 32.500 -0.208 0.000 1.119 2 K HN 0.708 nan 8.250 nan 0.000 0.605 3 I N 3.316 123.717 120.570 -0.281 0.000 2.339 3 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 3 I C -0.601 175.378 176.117 -0.230 0.000 0.994 3 I CA -1.057 60.139 61.300 -0.172 0.000 1.191 3 I CB 0.807 38.763 38.000 -0.073 0.000 1.343 3 I HN 0.294 nan 8.210 nan 0.000 0.458 4 Y N 5.062 125.370 120.300 0.013 0.000 2.335 4 Y HA 0.090 4.640 4.550 -0.000 0.000 0.331 4 Y C 1.509 177.425 175.900 0.027 0.000 1.094 4 Y CA -0.183 57.932 58.100 0.026 0.000 1.253 4 Y CB 0.706 39.194 38.460 0.046 0.000 1.203 4 Y HN 0.502 nan 8.280 nan 0.000 0.508 5 E N 1.489 121.777 120.200 0.145 0.000 2.268 5 E HA -0.082 4.268 4.350 -0.000 0.000 0.195 5 E C -0.224 176.446 176.600 0.117 0.000 0.995 5 E CA 0.983 57.439 56.400 0.093 0.000 0.836 5 E CB -0.215 29.512 29.700 0.045 0.000 0.763 5 E HN 0.840 nan 8.360 nan 0.000 0.491 6 D N -2.614 117.888 120.400 0.170 0.000 2.653 6 D HA 0.038 4.678 4.640 -0.000 0.000 0.258 6 D C 0.241 176.656 176.300 0.192 0.000 1.252 6 D CA -0.683 53.413 54.000 0.159 0.000 0.777 6 D CB -0.002 40.881 40.800 0.139 0.000 1.339 6 D HN -0.346 nan 8.370 nan 0.000 0.422 7 N N -0.270 118.535 118.700 0.175 0.000 2.348 7 N HA -0.179 4.561 4.740 -0.000 0.000 0.185 7 N C 1.501 177.186 175.510 0.293 0.000 1.019 7 N CA 1.776 54.931 53.050 0.175 0.000 0.880 7 N CB -0.122 38.475 38.487 0.184 0.000 0.965 7 N HN 0.471 nan 8.380 nan 0.000 0.437 8 S N -0.465 115.434 115.700 0.333 0.000 2.423 8 S HA -0.052 4.418 4.470 -0.000 0.000 0.231 8 S C 1.848 176.730 174.600 0.469 0.000 1.014 8 S CA 0.551 58.946 58.200 0.324 0.000 0.965 8 S CB -0.503 62.793 63.200 0.159 0.000 0.785 8 S HN 0.347 nan 8.310 nan 0.000 0.495 9 L N 2.162 123.658 121.223 0.454 0.000 2.551 9 L HA 0.056 4.396 4.340 -0.000 0.000 0.228 9 L C 2.434 179.438 176.870 0.223 0.000 1.153 9 L CA 1.132 56.237 54.840 0.442 0.000 0.851 9 L CB -0.766 41.509 42.059 0.360 0.000 0.959 9 L HN 0.583 nan 8.230 nan 0.000 0.451 10 T N -2.431 112.089 114.554 -0.056 0.000 3.144 10 T HA 0.188 4.538 4.350 -0.000 0.000 0.249 10 T C 0.837 175.456 174.700 -0.134 0.000 1.089 10 T CA -0.496 61.345 62.100 -0.432 0.000 0.989 10 T CB -0.786 67.756 68.868 -0.543 0.000 0.992 10 T HN 0.263 nan 8.240 nan 0.000 0.540 11 I N -0.328 120.265 120.570 0.039 0.000 2.993 11 I HA 0.565 4.735 4.170 -0.000 0.000 0.286 11 I C 1.151 177.289 176.117 0.035 0.000 1.215 11 I CA 0.059 61.375 61.300 0.026 0.000 1.393 11 I CB -0.519 37.504 38.000 0.039 0.000 1.371 11 I HN 0.426 nan 8.210 nan 0.000 0.602 12 G N 2.730 111.521 108.800 -0.016 0.000 2.642 12 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.231 12 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.231 12 G C -0.040 174.868 174.900 0.013 0.000 1.338 12 G CA 0.251 45.313 45.100 -0.063 0.000 0.883 12 G HN 1.559 nan 8.290 nan 0.000 0.570 13 H N -0.775 118.309 119.070 0.024 0.000 2.713 13 H HA -0.131 4.425 4.556 -0.000 0.000 0.311 13 H C 1.273 176.615 175.328 0.023 0.000 1.175 13 H CA 1.891 57.956 56.048 0.029 0.000 1.143 13 H CB -2.068 27.718 29.762 0.039 0.000 1.434 13 H HN 1.255 nan 8.280 nan 0.000 0.418 14 T N -0.653 113.948 114.554 0.079 0.000 2.913 14 T HA 0.390 4.740 4.350 -0.000 0.000 0.297 14 T C -1.948 172.793 174.700 0.068 0.000 1.029 14 T CA -1.638 60.501 62.100 0.065 0.000 1.104 14 T CB 2.021 70.918 68.868 0.047 0.000 0.964 14 T HN 0.118 nan 8.240 nan 0.000 0.532 15 P HA 0.279 nan 4.420 nan 0.000 0.275 15 P C -1.033 176.298 177.300 0.052 0.000 1.228 15 P CA -0.697 62.435 63.100 0.054 0.000 0.786 15 P CB 0.745 32.472 31.700 0.045 0.000 0.927 16 L N 4.331 125.583 121.223 0.048 0.000 2.280 16 L HA 0.354 4.694 4.340 -0.000 0.000 0.287 16 L C -0.801 176.091 176.870 0.037 0.000 1.023 16 L CA -0.532 54.337 54.840 0.048 0.000 0.819 16 L CB 1.301 43.389 42.059 0.048 0.000 1.212 16 L HN 0.090 nan 8.230 nan 0.000 0.420 17 V N 5.504 125.439 119.914 0.035 0.000 2.448 17 V HA 0.499 4.619 4.120 -0.000 0.000 0.295 17 V C 0.206 176.314 176.094 0.024 0.000 1.025 17 V CA -0.845 61.471 62.300 0.027 0.000 0.859 17 V CB 1.554 33.392 31.823 0.025 0.000 0.988 17 V HN 0.732 nan 8.190 nan 0.000 0.431 18 R N 4.402 124.914 120.500 0.020 0.000 2.442 18 R HA 0.362 4.702 4.340 -0.000 0.000 0.291 18 R C -0.828 175.481 176.300 0.014 0.000 1.069 18 R CA -0.379 55.731 56.100 0.017 0.000 1.022 18 R CB 0.379 30.687 30.300 0.014 0.000 0.976 18 R HN 0.675 nan 8.270 nan 0.000 0.443 19 L N 5.280 126.511 121.223 0.013 0.000 2.281 19 L HA 0.143 4.483 4.340 -0.000 0.000 0.285 19 L C 0.822 177.696 176.870 0.008 0.000 1.074 19 L CA -0.417 54.428 54.840 0.009 0.000 0.817 19 L CB 1.214 43.277 42.059 0.006 0.000 1.168 19 L HN 0.759 nan 8.230 nan 0.000 0.434 20 N N 1.970 120.674 118.700 0.006 0.000 2.415 20 N HA 0.052 4.792 4.740 -0.000 0.000 0.174 20 N C 1.301 176.813 175.510 0.004 0.000 1.048 20 N CA 0.628 53.682 53.050 0.005 0.000 0.895 20 N CB 0.521 39.011 38.487 0.005 0.000 1.036 20 N HN 0.559 nan 8.380 nan 0.000 0.449 21 R N -0.067 120.435 120.500 0.002 0.000 2.279 21 R HA 0.362 4.702 4.340 -0.000 0.000 0.195 21 R C 0.293 176.592 176.300 -0.001 0.000 0.905 21 R CA 0.132 56.232 56.100 0.001 0.000 1.044 21 R CB 1.017 31.317 30.300 -0.000 0.000 1.056 21 R HN 0.042 nan 8.270 nan 0.000 0.535 22 I N 1.659 122.228 120.570 -0.002 0.000 2.312 22 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 22 I C 0.604 176.718 176.117 -0.004 0.000 1.008 22 I CA -0.093 61.204 61.300 -0.005 0.000 1.226 22 I CB 1.307 39.302 38.000 -0.007 0.000 1.371 22 I HN 0.307 nan 8.210 nan 0.000 0.468 23 G N 5.795 114.592 108.800 -0.005 0.000 2.698 23 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.225 23 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.225 23 G C 0.163 175.065 174.900 0.004 0.000 1.345 23 G CA 0.012 45.111 45.100 -0.003 0.000 0.871 23 G HN 0.866 nan 8.290 nan 0.000 0.540 24 N N 0.712 119.418 118.700 0.010 0.000 2.370 24 N HA 0.406 5.146 4.740 -0.000 0.000 0.198 24 N C 1.684 177.203 175.510 0.014 0.000 1.156 24 N CA 1.318 54.376 53.050 0.014 0.000 0.839 24 N CB 0.359 38.858 38.487 0.021 0.000 0.989 24 N HN 2.452 nan 8.380 nan 0.000 0.468 25 G N 0.289 109.097 108.800 0.013 0.000 2.195 25 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.246 25 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.246 25 G C 0.932 175.842 174.900 0.017 0.000 0.984 25 G CA 0.141 45.249 45.100 0.013 0.000 0.633 25 G HN 0.463 nan 8.290 nan 0.000 0.525 26 R N -0.290 120.223 120.500 0.022 0.000 2.393 26 R HA 0.397 4.737 4.340 -0.000 0.000 0.244 26 R C 0.616 176.935 176.300 0.033 0.000 0.920 26 R CA -0.148 55.970 56.100 0.029 0.000 1.076 26 R CB 0.388 30.711 30.300 0.039 0.000 1.119 26 R HN 0.433 nan 8.270 nan 0.000 0.524 27 I N 2.394 122.979 120.570 0.025 0.000 2.325 27 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 27 I C -0.292 175.841 176.117 0.026 0.000 1.019 27 I CA -0.306 61.008 61.300 0.023 0.000 1.302 27 I CB 1.004 39.009 38.000 0.008 0.000 1.401 27 I HN -0.112 nan 8.210 nan 0.000 0.485 28 L N 6.848 128.094 121.223 0.038 0.000 2.298 28 L HA 0.635 4.975 4.340 -0.000 0.000 0.284 28 L C 0.136 177.036 176.870 0.049 0.000 1.013 28 L CA -0.592 54.273 54.840 0.041 0.000 0.824 28 L CB 1.527 43.615 42.059 0.048 0.000 1.221 28 L HN 0.618 nan 8.230 nan 0.000 0.418 29 A N 3.600 126.443 122.820 0.039 0.000 2.274 29 A HA 0.457 4.777 4.320 -0.000 0.000 0.309 29 A C -0.298 177.316 177.584 0.051 0.000 1.226 29 A CA -0.529 51.532 52.037 0.039 0.000 0.853 29 A CB 0.746 19.760 19.000 0.024 0.000 1.146 29 A HN 0.709 nan 8.150 nan 0.000 0.518 30 K N 2.787 123.227 120.400 0.067 0.000 2.253 30 K HA 0.450 4.770 4.320 -0.000 0.000 0.277 30 K C -0.995 175.642 176.600 0.061 0.000 1.053 30 K CA -0.376 55.955 56.287 0.074 0.000 0.892 30 K CB 0.774 33.338 32.500 0.107 0.000 1.102 30 K HN 0.419 nan 8.250 nan 0.000 0.469 31 V N 5.597 125.543 119.914 0.053 0.000 2.276 31 V HA 0.046 4.166 4.120 -0.000 0.000 0.249 31 V C 0.773 176.897 176.094 0.051 0.000 1.160 31 V CA -0.210 62.119 62.300 0.048 0.000 1.042 31 V CB 0.574 32.423 31.823 0.044 0.000 1.224 31 V HN 0.830 nan 8.190 nan 0.000 0.496 32 E N 2.197 122.429 120.200 0.053 0.000 2.516 32 E HA -0.080 4.270 4.350 -0.000 0.000 0.199 32 E C 2.128 178.757 176.600 0.048 0.000 1.069 32 E CA 0.953 57.384 56.400 0.051 0.000 0.876 32 E CB 0.205 29.941 29.700 0.061 0.000 0.843 32 E HN 0.850 nan 8.360 nan 0.000 0.530 33 S N 0.282 116.022 115.700 0.067 0.000 2.561 33 S HA 0.019 4.489 4.470 -0.000 0.000 0.225 33 S C 1.229 175.894 174.600 0.107 0.000 0.977 33 S CA -0.001 58.267 58.200 0.114 0.000 0.926 33 S CB 0.052 63.329 63.200 0.129 0.000 0.769 33 S HN -0.026 nan 8.310 nan 0.000 0.533 34 R N 2.735 123.265 120.500 0.050 0.000 4.680 34 R HA 0.437 4.777 4.340 -0.000 0.000 0.222 34 R C -0.677 175.593 176.300 -0.049 0.000 1.803 34 R CA 0.007 56.117 56.100 0.017 0.000 1.560 34 R CB -1.151 29.167 30.300 0.030 0.000 1.412 34 R HN 0.399 nan 8.270 nan 0.000 0.815 35 N N 0.617 119.240 118.700 -0.128 0.000 2.416 35 N HA 0.402 5.142 4.740 -0.000 0.000 0.276 35 N C -2.849 172.408 175.510 -0.422 0.000 1.261 35 N CA -1.718 51.211 53.050 -0.201 0.000 0.790 35 N CB 3.049 41.456 38.487 -0.135 0.000 1.554 35 N HN -0.036 nan 8.380 nan 0.000 0.481 36 P HA 0.016 nan 4.420 nan 0.000 0.272 36 P C 0.372 177.144 177.300 -0.880 0.000 1.223 36 P CA 0.525 63.151 63.100 -0.790 0.000 0.784 36 P CB 0.863 32.039 31.700 -0.874 0.000 0.923 37 S N 1.521 116.651 115.700 -0.950 0.000 2.929 37 S HA -0.285 4.185 4.470 -0.000 0.000 0.271 37 S C 0.606 175.047 174.600 -0.265 0.000 1.295 37 S CA 0.964 58.851 58.200 -0.522 0.000 1.277 37 S CB -2.805 60.212 63.200 -0.305 0.000 1.557 37 S HN 0.429 nan 8.310 nan 0.000 0.666 38 F N 0.066 119.942 119.950 -0.125 0.000 2.988 38 F HA -0.161 4.366 4.527 -0.000 0.000 0.287 38 F C 0.582 176.357 175.800 -0.042 0.000 0.781 38 F CA 1.143 59.101 58.000 -0.070 0.000 1.221 38 F CB -2.311 36.657 39.000 -0.054 0.000 1.392 38 F HN 1.252 nan 8.300 nan 0.000 0.425 39 S N -2.029 113.696 115.700 0.042 0.000 2.615 39 S HA 0.582 5.052 4.470 -0.000 0.000 0.269 39 S C 0.068 174.683 174.600 0.025 0.000 1.161 39 S CA -0.367 57.864 58.200 0.051 0.000 0.817 39 S CB 1.421 64.657 63.200 0.060 0.000 1.131 39 S HN 0.400 nan 8.310 nan 0.000 0.467 40 V N 1.850 121.791 119.914 0.045 0.000 2.594 40 V HA -0.079 4.041 4.120 -0.000 0.000 0.253 40 V C 2.015 178.141 176.094 0.054 0.000 1.069 40 V CA 1.934 64.275 62.300 0.067 0.000 1.082 40 V CB -0.939 30.945 31.823 0.102 0.000 0.680 40 V HN 0.837 nan 8.190 nan 0.000 0.469 41 K N 0.727 121.148 120.400 0.035 0.000 2.281 41 K HA -0.155 4.165 4.320 -0.000 0.000 0.203 41 K C 2.214 178.813 176.600 -0.001 0.000 1.046 41 K CA 1.608 57.903 56.287 0.014 0.000 0.938 41 K CB -1.629 30.878 32.500 0.011 0.000 0.737 41 K HN 0.904 nan 8.250 nan 0.000 0.458 42 C N -0.039 119.274 119.300 0.023 0.000 2.419 42 C HA 0.032 4.492 4.460 -0.000 0.000 0.281 42 C C 2.362 177.324 174.990 -0.047 0.000 1.336 42 C CA 0.090 59.162 59.018 0.090 0.000 1.770 42 C CB -0.831 26.965 27.740 0.092 0.000 1.929 42 C HN 0.345 nan 8.230 nan 0.000 0.509 43 R N 1.770 122.210 120.500 -0.100 0.000 2.081 43 R HA -0.028 4.312 4.340 -0.000 0.000 0.235 43 R C 2.320 178.449 176.300 -0.285 0.000 1.131 43 R CA 2.079 58.056 56.100 -0.205 0.000 0.960 43 R CB -0.500 29.644 30.300 -0.260 0.000 0.856 43 R HN 0.844 nan 8.270 nan 0.000 0.436 44 I N -2.920 117.516 120.570 -0.223 0.000 2.584 44 I HA 0.138 4.308 4.170 -0.000 0.000 0.255 44 I C 2.115 178.088 176.117 -0.240 0.000 1.145 44 I CA 1.324 62.495 61.300 -0.214 0.000 1.462 44 I CB -0.593 37.332 38.000 -0.125 0.000 1.102 44 I HN -0.009 nan 8.210 nan 0.000 0.433 45 G N 1.280 109.948 108.800 -0.221 0.000 2.418 45 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 45 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 45 G C 1.779 176.416 174.900 -0.438 0.000 1.158 45 G CA 1.014 45.958 45.100 -0.261 0.000 0.771 45 G HN 0.573 nan 8.290 nan 0.000 0.545 46 A N 0.959 123.428 122.820 -0.584 0.000 1.873 46 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 46 A C 2.186 179.007 177.584 -1.273 0.000 1.186 46 A CA 1.989 53.379 52.037 -1.079 0.000 0.616 46 A CB -0.545 17.701 19.000 -1.257 0.000 0.823 46 A HN 0.414 nan 8.150 nan 0.000 0.442 47 N N -0.710 117.527 118.700 -0.773 0.000 2.270 47 N HA -0.043 4.697 4.740 -0.000 0.000 0.181 47 N C 1.733 177.141 175.510 -0.169 0.000 1.016 47 N CA 1.459 54.307 53.050 -0.336 0.000 0.870 47 N CB -0.309 38.103 38.487 -0.123 0.000 0.979 47 N HN 0.493 nan 8.380 nan 0.000 0.431 48 M N -0.525 118.947 119.600 -0.215 0.000 2.175 48 M HA -0.087 4.393 4.480 -0.000 0.000 0.264 48 M C 1.765 177.985 176.300 -0.132 0.000 1.063 48 M CA 1.106 56.325 55.300 -0.134 0.000 1.119 48 M CB -0.186 32.333 32.600 -0.136 0.000 1.377 48 M HN 0.199 nan 8.290 nan 0.000 0.415 49 I N -0.955 119.482 120.570 -0.223 0.000 2.233 49 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 49 I C 2.197 178.316 176.117 0.002 0.000 1.093 49 I CA 1.076 62.261 61.300 -0.191 0.000 1.380 49 I CB -0.365 37.472 38.000 -0.272 0.000 1.067 49 I HN 0.403 nan 8.210 nan 0.000 0.413 50 W N 1.297 122.566 121.300 -0.051 0.000 2.338 50 W HA -0.238 4.422 4.660 -0.000 0.000 0.304 50 W C 2.320 178.825 176.519 -0.025 0.000 1.212 50 W CA 1.454 58.786 57.345 -0.021 0.000 1.264 50 W CB -1.388 28.062 29.460 -0.016 0.000 1.142 50 W HN 0.306 nan 8.180 nan 0.000 0.512 51 D N -0.320 120.196 120.400 0.194 0.000 2.097 51 D HA -0.126 4.514 4.640 -0.000 0.000 0.195 51 D C 2.236 178.571 176.300 0.058 0.000 0.989 51 D CA 2.206 56.269 54.000 0.104 0.000 0.827 51 D CB -0.346 40.489 40.800 0.058 0.000 0.966 51 D HN -0.087 nan 8.370 nan 0.000 0.456 52 A N 0.229 123.063 122.820 0.022 0.000 1.933 52 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 52 A C 2.079 179.672 177.584 0.015 0.000 1.175 52 A CA 1.673 53.706 52.037 -0.007 0.000 0.628 52 A CB -0.639 18.323 19.000 -0.064 0.000 0.814 52 A HN 0.370 nan 8.150 nan 0.000 0.444 53 E N -0.171 120.059 120.200 0.051 0.000 2.047 53 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 53 E C 2.041 178.680 176.600 0.065 0.000 0.987 53 E CA 1.310 57.759 56.400 0.082 0.000 0.799 53 E CB -0.155 29.636 29.700 0.151 0.000 0.752 53 E HN 0.582 nan 8.360 nan 0.000 0.449 54 K N 0.628 121.068 120.400 0.066 0.000 2.097 54 K HA -0.090 4.229 4.320 -0.000 0.000 0.206 54 K C 2.116 178.735 176.600 0.032 0.000 1.049 54 K CA 0.910 57.223 56.287 0.044 0.000 0.933 54 K CB -0.065 32.462 32.500 0.046 0.000 0.717 54 K HN -0.011 nan 8.250 nan 0.000 0.442 55 R N -0.488 120.031 120.500 0.031 0.000 2.280 55 R HA -0.037 4.303 4.340 -0.000 0.000 0.207 55 R C 1.171 177.483 176.300 0.019 0.000 1.043 55 R CA 0.733 56.845 56.100 0.022 0.000 1.006 55 R CB 0.113 30.424 30.300 0.018 0.000 0.885 55 R HN 0.468 nan 8.270 nan 0.000 0.467 56 G N 0.356 109.171 108.800 0.024 0.000 2.176 56 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.253 56 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.253 56 G C 0.813 175.724 174.900 0.019 0.000 0.979 56 G CA 0.467 45.581 45.100 0.023 0.000 0.641 56 G HN 0.319 nan 8.290 nan 0.000 0.530 57 V N -2.379 117.542 119.914 0.011 0.000 3.052 57 V HA 0.602 4.722 4.120 -0.000 0.000 0.254 57 V C 1.162 177.252 176.094 -0.006 0.000 1.100 57 V CA 1.168 63.469 62.300 0.002 0.000 1.112 57 V CB 0.157 31.978 31.823 -0.004 0.000 0.738 57 V HN 0.690 nan 8.190 nan 0.000 0.469 58 L N 2.151 123.368 121.223 -0.011 0.000 2.264 58 L HA 0.707 5.047 4.340 -0.000 0.000 0.289 58 L C -0.331 176.584 176.870 0.075 0.000 1.044 58 L CA -0.117 54.701 54.840 -0.037 0.000 0.807 58 L CB 0.484 42.449 42.059 -0.157 0.000 1.192 58 L HN 0.396 nan 8.230 nan 0.000 0.425 59 K N 3.862 124.344 120.400 0.137 0.000 2.556 59 K HA 0.582 4.902 4.320 -0.000 0.000 0.289 59 K C -2.729 173.998 176.600 0.211 0.000 1.040 59 K CA -1.672 54.720 56.287 0.176 0.000 0.894 59 K CB 0.881 33.431 32.500 0.083 0.000 1.547 59 K HN 0.253 nan 8.250 nan 0.000 0.417 60 P HA 0.136 nan 4.420 nan 0.000 0.271 60 P C 0.168 177.498 177.300 0.051 0.000 1.220 60 P CA 0.701 63.839 63.100 0.062 0.000 0.768 60 P CB 0.834 32.540 31.700 0.010 0.000 0.848 61 G N 1.504 110.332 108.800 0.046 0.000 2.561 61 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.203 61 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.203 61 G C -0.065 174.830 174.900 -0.008 0.000 1.101 61 G CA -0.305 44.799 45.100 0.007 0.000 0.711 61 G HN 0.498 nan 8.290 nan 0.000 0.511 62 V N 2.598 122.528 119.914 0.027 0.000 2.637 62 V HA 0.469 4.589 4.120 -0.000 0.000 0.296 62 V C 0.311 176.431 176.094 0.043 0.000 1.046 62 V CA 0.305 62.605 62.300 -0.000 0.000 1.066 62 V CB 1.251 33.079 31.823 0.007 0.000 0.968 62 V HN 0.487 nan 8.190 nan 0.000 0.483 63 E N 4.177 124.381 120.200 0.006 0.000 2.212 63 E HA 0.586 4.936 4.350 -0.000 0.000 0.268 63 E C -1.166 175.521 176.600 0.146 0.000 0.902 63 E CA -0.851 55.608 56.400 0.097 0.000 0.779 63 E CB 2.381 32.153 29.700 0.120 0.000 1.172 63 E HN 0.476 nan 8.360 nan 0.000 0.409 64 L N 1.888 123.174 121.223 0.105 0.000 2.375 64 L HA 0.499 4.839 4.340 -0.000 0.000 0.271 64 L C -0.351 176.573 176.870 0.090 0.000 1.107 64 L CA -0.807 54.070 54.840 0.063 0.000 0.806 64 L CB 1.251 43.298 42.059 -0.019 0.000 1.146 64 L HN 0.249 nan 8.230 nan 0.000 0.447 65 V N 2.354 122.298 119.914 0.051 0.000 2.638 65 V HA 0.624 4.744 4.120 -0.000 0.000 0.306 65 V C -1.277 174.808 176.094 -0.014 0.000 1.052 65 V CA -0.116 62.179 62.300 -0.009 0.000 0.885 65 V CB 2.124 33.883 31.823 -0.106 0.000 0.999 65 V HN 0.845 nan 8.190 nan 0.000 0.424 66 E N 6.869 127.060 120.200 -0.015 0.000 2.304 66 E HA 0.566 4.916 4.350 -0.000 0.000 0.277 66 E C -2.762 173.839 176.600 0.003 0.000 0.898 66 E CA -1.659 54.739 56.400 -0.003 0.000 0.764 66 E CB 3.314 33.013 29.700 -0.003 0.000 1.216 66 E HN 0.492 nan 8.360 nan 0.000 0.419 67 P HA 0.121 nan 4.420 nan 0.000 0.220 67 P C -0.892 176.436 177.300 0.046 0.000 1.793 67 P CA -0.192 62.922 63.100 0.024 0.000 0.917 67 P CB -0.334 31.382 31.700 0.027 0.000 1.755 68 T N -1.573 113.003 114.554 0.037 0.000 2.879 68 T HA 0.419 4.769 4.350 -0.000 0.000 0.290 68 T C 0.443 175.163 174.700 0.034 0.000 0.993 68 T CA -0.734 61.392 62.100 0.044 0.000 0.975 68 T CB 1.020 69.910 68.868 0.037 0.000 0.981 68 T HN 0.089 nan 8.240 nan 0.000 0.439 69 N N 1.245 119.968 118.700 0.038 0.000 2.116 69 N HA 0.191 4.931 4.740 -0.000 0.000 0.230 69 N C 0.800 176.331 175.510 0.036 0.000 1.326 69 N CA -0.597 52.473 53.050 0.033 0.000 0.867 69 N CB 0.830 39.334 38.487 0.028 0.000 1.174 69 N HN 0.706 nan 8.380 nan 0.000 0.506 70 G N 1.543 110.367 108.800 0.041 0.000 2.975 70 G HA2 0.075 4.035 3.960 -0.000 0.000 0.159 70 G HA3 0.075 4.035 3.960 -0.000 0.000 0.159 70 G C 0.831 175.755 174.900 0.041 0.000 1.525 70 G CA -0.068 45.057 45.100 0.040 0.000 1.075 70 G HN -0.024 nan 8.290 nan 0.000 0.574 71 N N -0.215 118.508 118.700 0.038 0.000 2.188 71 N HA -0.081 4.659 4.740 -0.000 0.000 0.184 71 N C 2.326 177.856 175.510 0.034 0.000 1.018 71 N CA 1.516 54.591 53.050 0.041 0.000 0.858 71 N CB -0.496 38.013 38.487 0.036 0.000 0.989 71 N HN 0.337 nan 8.380 nan 0.000 0.426 72 T N -0.201 114.362 114.554 0.014 0.000 2.821 72 T HA -0.039 4.311 4.350 -0.000 0.000 0.267 72 T C 1.838 176.541 174.700 0.005 0.000 1.046 72 T CA 1.281 63.377 62.100 -0.006 0.000 1.139 72 T CB -0.506 68.339 68.868 -0.039 0.000 0.871 72 T HN 0.377 nan 8.240 nan 0.000 0.454 73 G N 1.100 109.912 108.800 0.021 0.000 2.408 73 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.217 73 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.217 73 G C 1.503 176.427 174.900 0.039 0.000 1.150 73 G CA 0.351 45.465 45.100 0.024 0.000 0.776 73 G HN 0.480 nan 8.290 nan 0.000 0.542 74 I N 1.273 121.878 120.570 0.059 0.000 2.252 74 I HA -0.121 4.049 4.170 -0.000 0.000 0.245 74 I C 3.276 179.481 176.117 0.148 0.000 1.102 74 I CA 0.889 62.243 61.300 0.091 0.000 1.385 74 I CB -0.180 37.875 38.000 0.091 0.000 1.064 74 I HN 0.229 nan 8.210 nan 0.000 0.414 75 A N 0.774 123.678 122.820 0.140 0.000 1.883 75 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 75 A C 2.167 179.754 177.584 0.004 0.000 1.186 75 A CA 1.473 53.644 52.037 0.223 0.000 0.624 75 A CB -0.699 18.363 19.000 0.104 0.000 0.822 75 A HN 0.286 nan 8.150 nan 0.000 0.444 76 L N -0.519 120.677 121.223 -0.045 0.000 2.083 76 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 76 L C 2.962 179.779 176.870 -0.090 0.000 1.083 76 L CA 1.790 56.562 54.840 -0.113 0.000 0.752 76 L CB -1.473 40.543 42.059 -0.071 0.000 0.899 76 L HN 0.431 nan 8.230 nan 0.000 0.433 77 A N -0.753 122.064 122.820 -0.004 0.000 1.877 77 A HA -0.279 4.041 4.320 -0.000 0.000 0.216 77 A C 2.283 179.896 177.584 0.047 0.000 1.186 77 A CA 1.856 53.913 52.037 0.032 0.000 0.620 77 A CB -1.036 18.003 19.000 0.066 0.000 0.822 77 A HN 0.569 nan 8.150 nan 0.000 0.443 78 Y N 0.073 120.368 120.300 -0.010 0.000 2.200 78 Y HA -0.074 4.476 4.550 -0.000 0.000 0.290 78 Y C 1.920 177.816 175.900 -0.008 0.000 1.137 78 Y CA 1.475 59.567 58.100 -0.014 0.000 1.163 78 Y CB -0.866 37.569 38.460 -0.042 0.000 0.988 78 Y HN -0.006 nan 8.280 nan 0.000 0.518 79 V N 1.470 120.808 119.914 -0.960 0.000 2.427 79 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 79 V C 2.871 178.839 176.094 -0.211 0.000 1.051 79 V CA 1.756 63.602 62.300 -0.757 0.000 1.048 79 V CB -1.568 29.797 31.823 -0.765 0.000 0.666 79 V HN 0.642 nan 8.190 nan 0.000 0.456 80 A N 0.099 122.857 122.820 -0.102 0.000 1.930 80 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 80 A C 2.417 180.038 177.584 0.062 0.000 1.175 80 A CA 1.917 54.001 52.037 0.078 0.000 0.627 80 A CB -0.678 18.365 19.000 0.071 0.000 0.815 80 A HN 0.549 nan 8.150 nan 0.000 0.443 81 A N -0.188 122.648 122.820 0.028 0.000 1.898 81 A HA 0.218 4.538 4.320 -0.000 0.000 0.216 81 A C 2.460 180.063 177.584 0.031 0.000 1.181 81 A CA 1.879 53.938 52.037 0.038 0.000 0.620 81 A CB -0.892 18.145 19.000 0.061 0.000 0.819 81 A HN 1.004 nan 8.150 nan 0.000 0.442 82 A N -0.504 122.337 122.820 0.035 0.000 1.969 82 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 82 A C 2.144 179.748 177.584 0.033 0.000 1.169 82 A CA 1.330 53.399 52.037 0.054 0.000 0.635 82 A CB -0.264 18.787 19.000 0.085 0.000 0.810 82 A HN 0.511 nan 8.150 nan 0.000 0.445 83 R N -1.647 118.864 120.500 0.019 0.000 2.362 83 R HA 0.273 4.613 4.340 -0.000 0.000 0.227 83 R C 0.776 176.915 176.300 -0.268 0.000 0.905 83 R CA 0.448 56.531 56.100 -0.029 0.000 1.067 83 R CB 0.289 30.678 30.300 0.148 0.000 1.078 83 R HN 0.613 nan 8.270 nan 0.000 0.516 84 G N 1.254 109.941 108.800 -0.188 0.000 2.248 84 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.263 84 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.263 84 G C -0.583 174.101 174.900 -0.360 0.000 1.082 84 G CA -0.157 44.797 45.100 -0.243 0.000 0.863 84 G HN 0.297 nan 8.290 nan 0.000 0.495 85 Y N -0.378 119.922 120.300 -0.000 0.000 2.468 85 Y HA 0.564 5.114 4.550 -0.000 0.000 0.342 85 Y C 0.928 176.832 175.900 0.006 0.000 1.021 85 Y CA -1.060 57.041 58.100 0.001 0.000 1.079 85 Y CB 1.397 39.853 38.460 -0.006 0.000 1.226 85 Y HN 0.002 nan 8.280 nan 0.000 0.460 86 K N 2.713 123.223 120.400 0.183 0.000 2.218 86 K HA 0.453 4.772 4.320 -0.000 0.000 0.276 86 K C -1.311 175.366 176.600 0.128 0.000 1.022 86 K CA -0.641 55.719 56.287 0.122 0.000 0.946 86 K CB 1.435 33.995 32.500 0.101 0.000 1.000 86 K HN 0.464 nan 8.250 nan 0.000 0.468 87 L N 0.940 122.220 121.223 0.095 0.000 2.431 87 L HA 0.374 4.713 4.340 -0.000 0.000 0.266 87 L C -1.153 175.753 176.870 0.060 0.000 0.978 87 L CA -0.013 54.872 54.840 0.074 0.000 0.822 87 L CB 2.460 44.550 42.059 0.051 0.000 1.310 87 L HN 0.497 nan 8.230 nan 0.000 0.409 88 T N 5.843 120.426 114.554 0.049 0.000 2.812 88 T HA 0.637 4.987 4.350 -0.000 0.000 0.282 88 T C -0.701 174.000 174.700 0.002 0.000 0.990 88 T CA -0.295 61.818 62.100 0.022 0.000 0.960 88 T CB 1.049 69.917 68.868 0.001 0.000 0.948 88 T HN 0.456 nan 8.240 nan 0.000 0.438 89 L N 3.734 124.958 121.223 0.003 0.000 2.325 89 L HA 0.548 4.888 4.340 -0.000 0.000 0.281 89 L C 0.716 177.583 176.870 -0.006 0.000 1.004 89 L CA -0.962 53.879 54.840 0.001 0.000 0.823 89 L CB 1.765 43.831 42.059 0.012 0.000 1.236 89 L HN 0.706 nan 8.230 nan 0.000 0.415 90 T N 1.712 116.259 114.554 -0.012 0.000 2.875 90 T HA 0.833 5.183 4.350 -0.000 0.000 0.284 90 T C -0.331 174.368 174.700 -0.002 0.000 0.995 90 T CA -0.716 61.376 62.100 -0.014 0.000 1.060 90 T CB 1.721 70.573 68.868 -0.027 0.000 0.967 90 T HN 0.665 nan 8.240 nan 0.000 0.476 91 M N -0.003 119.597 119.600 -0.001 0.000 2.605 91 M HA 0.527 5.007 4.480 -0.000 0.000 0.281 91 M C -3.400 172.902 176.300 0.002 0.000 1.166 91 M CA -2.201 53.102 55.300 0.005 0.000 0.875 91 M CB 1.358 33.964 32.600 0.011 0.000 1.732 91 M HN 0.222 nan 8.290 nan 0.000 0.504 92 P HA 0.016 nan 4.420 nan 0.000 0.266 92 P C 0.032 177.333 177.300 0.001 0.000 1.195 92 P CA 0.228 63.329 63.100 0.000 0.000 0.768 92 P CB 0.341 32.041 31.700 0.001 0.000 0.838 93 E N 0.804 121.004 120.200 -0.001 0.000 2.472 93 E HA -0.135 4.215 4.350 -0.000 0.000 0.200 93 E C 0.644 177.245 176.600 0.000 0.000 1.046 93 E CA 1.175 57.575 56.400 -0.000 0.000 0.871 93 E CB -0.779 28.921 29.700 -0.002 0.000 0.806 93 E HN 0.466 nan 8.360 nan 0.000 0.533 94 T N -1.750 112.804 114.554 -0.000 0.000 3.088 94 T HA 0.071 4.421 4.350 -0.000 0.000 0.259 94 T C 0.781 175.481 174.700 0.000 0.000 1.122 94 T CA -0.326 61.774 62.100 -0.001 0.000 1.095 94 T CB -0.103 68.764 68.868 -0.002 0.000 0.930 94 T HN -0.019 nan 8.240 nan 0.000 0.508 95 M N 4.082 123.683 119.600 0.003 0.000 2.252 95 M HA 0.217 4.697 4.480 -0.000 0.000 0.329 95 M C 0.725 177.027 176.300 0.004 0.000 1.101 95 M CA -0.624 54.678 55.300 0.005 0.000 1.117 95 M CB 0.448 33.053 32.600 0.008 0.000 1.563 95 M HN 0.446 nan 8.290 nan 0.000 0.445 96 S N 4.461 120.163 115.700 0.004 0.000 2.566 96 S HA 0.021 4.491 4.470 -0.000 0.000 0.280 96 S C 1.330 175.933 174.600 0.005 0.000 1.343 96 S CA -0.150 58.052 58.200 0.003 0.000 1.036 96 S CB -0.027 63.175 63.200 0.002 0.000 0.866 96 S HN 0.847 nan 8.310 nan 0.000 0.526 97 I N 0.779 121.351 120.570 0.004 0.000 2.252 97 I HA -0.144 4.026 4.170 -0.000 0.000 0.245 97 I C 2.036 178.157 176.117 0.007 0.000 1.102 97 I CA 1.538 62.842 61.300 0.005 0.000 1.385 97 I CB -0.296 37.706 38.000 0.004 0.000 1.064 97 I HN 0.712 nan 8.210 nan 0.000 0.414 98 E N 0.968 121.171 120.200 0.005 0.000 2.058 98 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 98 E C 2.181 178.788 176.600 0.011 0.000 0.997 98 E CA 1.509 57.913 56.400 0.006 0.000 0.801 98 E CB -0.606 29.095 29.700 0.002 0.000 0.746 98 E HN 0.553 nan 8.360 nan 0.000 0.450 99 R N 1.116 121.623 120.500 0.012 0.000 2.096 99 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 99 R C 2.346 178.658 176.300 0.021 0.000 1.127 99 R CA 1.287 57.397 56.100 0.018 0.000 0.968 99 R CB -0.008 30.302 30.300 0.017 0.000 0.861 99 R HN 0.028 nan 8.270 nan 0.000 0.440 100 R N 0.167 120.676 120.500 0.017 0.000 2.092 100 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 100 R C 2.209 178.521 176.300 0.020 0.000 1.119 100 R CA 1.633 57.743 56.100 0.017 0.000 0.970 100 R CB -0.050 30.258 30.300 0.013 0.000 0.864 100 R HN 0.247 nan 8.270 nan 0.000 0.440 101 K N 0.706 121.118 120.400 0.018 0.000 2.062 101 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 101 K C 2.136 178.752 176.600 0.026 0.000 1.051 101 K CA 0.723 57.022 56.287 0.020 0.000 0.941 101 K CB -0.162 32.348 32.500 0.016 0.000 0.719 101 K HN 0.175 nan 8.250 nan 0.000 0.440 102 L N 1.541 122.782 121.223 0.029 0.000 2.012 102 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 102 L C 2.130 179.027 176.870 0.045 0.000 1.073 102 L CA 1.426 56.289 54.840 0.039 0.000 0.748 102 L CB -0.252 41.833 42.059 0.042 0.000 0.891 102 L HN 0.231 nan 8.230 nan 0.000 0.431 103 L N -0.172 121.076 121.223 0.041 0.000 2.046 103 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 103 L C 2.699 179.593 176.870 0.039 0.000 1.077 103 L CA 1.455 56.321 54.840 0.042 0.000 0.747 103 L CB -0.477 41.603 42.059 0.035 0.000 0.896 103 L HN 0.248 nan 8.230 nan 0.000 0.432 104 K N -0.062 120.358 120.400 0.033 0.000 2.148 104 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 104 K C 2.212 178.832 176.600 0.034 0.000 1.050 104 K CA 1.104 57.410 56.287 0.031 0.000 0.942 104 K CB -0.171 32.344 32.500 0.025 0.000 0.724 104 K HN 0.271 nan 8.250 nan 0.000 0.446 105 A N 1.491 124.332 122.820 0.036 0.000 1.940 105 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 105 A C 1.921 179.532 177.584 0.044 0.000 1.176 105 A CA 1.226 53.286 52.037 0.038 0.000 0.631 105 A CB -0.553 18.471 19.000 0.039 0.000 0.814 105 A HN 0.195 nan 8.150 nan 0.000 0.446 106 L N -0.944 120.310 121.223 0.053 0.000 2.622 106 L HA 0.129 4.469 4.340 -0.000 0.000 0.233 106 L C 1.644 178.547 176.870 0.054 0.000 1.156 106 L CA 0.527 55.404 54.840 0.063 0.000 0.866 106 L CB -0.352 41.754 42.059 0.079 0.000 0.980 106 L HN 0.627 nan 8.230 nan 0.000 0.448 107 G N -0.398 108.428 108.800 0.044 0.000 2.157 107 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.248 107 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.248 107 G C 0.359 175.284 174.900 0.041 0.000 0.979 107 G CA -0.042 45.082 45.100 0.040 0.000 0.650 107 G HN 0.500 nan 8.290 nan 0.000 0.529 108 A N -0.180 122.665 122.820 0.041 0.000 2.401 108 A HA 0.635 4.955 4.320 -0.000 0.000 0.259 108 A C 0.317 177.922 177.584 0.034 0.000 1.103 108 A CA 0.077 52.138 52.037 0.039 0.000 0.789 108 A CB 0.185 19.207 19.000 0.036 0.000 1.035 108 A HN 0.508 nan 8.150 nan 0.000 0.491 109 N N 1.248 119.970 118.700 0.035 0.000 2.408 109 N HA 0.432 5.172 4.740 -0.000 0.000 0.257 109 N C -0.985 174.538 175.510 0.021 0.000 1.064 109 N CA -0.315 52.754 53.050 0.031 0.000 0.952 109 N CB 0.820 39.331 38.487 0.039 0.000 1.093 109 N HN 0.468 nan 8.380 nan 0.000 0.490 110 L N 2.392 123.625 121.223 0.017 0.000 2.334 110 L HA 0.470 4.810 4.340 -0.000 0.000 0.277 110 L C -0.293 176.579 176.870 0.003 0.000 1.075 110 L CA -0.593 54.253 54.840 0.010 0.000 0.804 110 L CB 1.529 43.595 42.059 0.012 0.000 1.174 110 L HN 0.276 nan 8.230 nan 0.000 0.438 111 V N 4.487 124.399 119.914 -0.004 0.000 2.419 111 V HA 0.381 4.501 4.120 -0.000 0.000 0.287 111 V C -0.095 175.993 176.094 -0.009 0.000 1.017 111 V CA -0.642 61.651 62.300 -0.011 0.000 0.844 111 V CB 1.417 33.224 31.823 -0.026 0.000 1.011 111 V HN 0.479 nan 8.190 nan 0.000 0.429 112 L N 4.637 125.856 121.223 -0.006 0.000 2.350 112 L HA 0.671 5.011 4.340 -0.000 0.000 0.275 112 L C 0.751 177.617 176.870 -0.008 0.000 1.099 112 L CA -0.056 54.782 54.840 -0.005 0.000 0.808 112 L CB 1.535 43.593 42.059 -0.001 0.000 1.149 112 L HN 0.746 nan 8.230 nan 0.000 0.442 113 T N -1.814 112.735 114.554 -0.008 0.000 2.940 113 T HA 0.288 4.638 4.350 -0.000 0.000 0.288 113 T C -0.323 174.372 174.700 -0.007 0.000 1.045 113 T CA -0.956 61.138 62.100 -0.010 0.000 1.018 113 T CB 1.811 70.672 68.868 -0.012 0.000 1.151 113 T HN 0.594 nan 8.240 nan 0.000 0.529 114 E N -0.082 120.113 120.200 -0.008 0.000 2.558 114 E HA 0.195 4.545 4.350 -0.000 0.000 0.255 114 E C 1.495 178.091 176.600 -0.007 0.000 0.968 114 E CA 0.187 56.582 56.400 -0.007 0.000 0.939 114 E CB -0.027 29.668 29.700 -0.008 0.000 0.921 114 E HN 0.855 nan 8.360 nan 0.000 0.477 115 G N 3.754 112.551 108.800 -0.005 0.000 2.470 115 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 115 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 115 G C 1.283 176.179 174.900 -0.006 0.000 1.121 115 G CA 0.689 45.786 45.100 -0.005 0.000 0.766 115 G HN 0.639 nan 8.290 nan 0.000 0.553 116 A N 0.015 122.831 122.820 -0.007 0.000 2.014 116 A HA 0.146 4.466 4.320 -0.000 0.000 0.218 116 A C 2.189 179.768 177.584 -0.009 0.000 1.163 116 A CA 1.348 53.380 52.037 -0.007 0.000 0.652 116 A CB -0.141 18.855 19.000 -0.007 0.000 0.808 116 A HN 0.166 nan 8.150 nan 0.000 0.449 117 K N -0.295 120.099 120.400 -0.009 0.000 2.459 117 K HA 0.143 4.463 4.320 -0.000 0.000 0.193 117 K C 1.281 177.875 176.600 -0.011 0.000 1.030 117 K CA 0.649 56.930 56.287 -0.011 0.000 1.026 117 K CB -0.871 31.621 32.500 -0.013 0.000 0.809 117 K HN 0.559 nan 8.250 nan 0.000 0.504 118 G N 1.603 110.398 108.800 -0.008 0.000 2.574 118 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.295 118 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.295 118 G C 0.888 175.786 174.900 -0.003 0.000 1.300 118 G CA 0.377 45.475 45.100 -0.005 0.000 0.944 118 G HN 0.166 nan 8.290 nan 0.000 0.551 119 M N -0.404 119.198 119.600 0.003 0.000 2.267 119 M HA -0.065 4.415 4.480 -0.000 0.000 0.263 119 M C 2.486 178.783 176.300 -0.004 0.000 1.063 119 M CA 2.087 57.392 55.300 0.008 0.000 1.090 119 M CB -1.143 31.471 32.600 0.024 0.000 1.392 119 M HN 0.521 nan 8.290 nan 0.000 0.422 120 K N 0.046 120.437 120.400 -0.015 0.000 2.026 120 K HA -0.042 4.278 4.320 -0.000 0.000 0.208 120 K C 2.107 178.693 176.600 -0.023 0.000 1.048 120 K CA 1.600 57.871 56.287 -0.027 0.000 0.929 120 K CB -1.398 31.084 32.500 -0.030 0.000 0.713 120 K HN 0.438 nan 8.250 nan 0.000 0.439 121 G N 0.509 109.299 108.800 -0.017 0.000 2.433 121 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 121 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 121 G C 1.688 176.577 174.900 -0.017 0.000 1.186 121 G CA 1.209 46.299 45.100 -0.017 0.000 0.779 121 G HN 0.377 nan 8.290 nan 0.000 0.543 122 A N 0.879 123.693 122.820 -0.011 0.000 1.883 122 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 122 A C 2.425 180.001 177.584 -0.012 0.000 1.186 122 A CA 1.546 53.577 52.037 -0.009 0.000 0.624 122 A CB -0.427 18.574 19.000 0.002 0.000 0.822 122 A HN 0.400 nan 8.150 nan 0.000 0.444 123 I N -0.655 119.909 120.570 -0.010 0.000 2.286 123 I HA -0.313 3.857 4.170 -0.000 0.000 0.248 123 I C 2.778 178.880 176.117 -0.025 0.000 1.115 123 I CA 1.555 62.847 61.300 -0.013 0.000 1.392 123 I CB -0.530 37.459 38.000 -0.019 0.000 1.065 123 I HN 0.473 nan 8.210 nan 0.000 0.418 124 Q N 0.664 120.447 119.800 -0.029 0.000 2.046 124 Q HA -0.248 4.092 4.340 -0.000 0.000 0.200 124 Q C 2.184 178.163 176.000 -0.035 0.000 0.975 124 Q CA 1.408 57.192 55.803 -0.032 0.000 0.836 124 Q CB -0.174 28.546 28.738 -0.030 0.000 0.896 124 Q HN 0.242 nan 8.270 nan 0.000 0.428 125 K N 1.253 121.632 120.400 -0.035 0.000 2.044 125 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 125 K C 1.925 178.486 176.600 -0.064 0.000 1.049 125 K CA 1.597 57.857 56.287 -0.045 0.000 0.927 125 K CB -0.525 31.951 32.500 -0.040 0.000 0.713 125 K HN 0.204 nan 8.250 nan 0.000 0.443 126 A N 0.665 123.450 122.820 -0.058 0.000 1.883 126 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 126 A C 2.040 179.579 177.584 -0.075 0.000 1.186 126 A CA 2.093 54.086 52.037 -0.074 0.000 0.624 126 A CB -0.675 18.299 19.000 -0.044 0.000 0.822 126 A HN 0.548 nan 8.150 nan 0.000 0.444 127 E N -0.549 119.622 120.200 -0.049 0.000 2.110 127 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 127 E C 2.039 178.613 176.600 -0.043 0.000 0.988 127 E CA 1.290 57.667 56.400 -0.038 0.000 0.804 127 E CB -0.139 29.545 29.700 -0.028 0.000 0.745 127 E HN 0.748 nan 8.360 nan 0.000 0.458 128 E N 0.473 120.643 120.200 -0.050 0.000 2.077 128 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 128 E C 2.109 178.668 176.600 -0.069 0.000 0.989 128 E CA 0.910 57.283 56.400 -0.046 0.000 0.800 128 E CB -0.042 29.633 29.700 -0.043 0.000 0.746 128 E HN 0.282 nan 8.360 nan 0.000 0.452 129 I N 0.574 121.069 120.570 -0.125 0.000 2.142 129 I HA -0.240 3.930 4.170 -0.000 0.000 0.240 129 I C 2.662 178.632 176.117 -0.246 0.000 1.078 129 I CA 0.894 62.051 61.300 -0.238 0.000 1.343 129 I CB -0.487 37.294 38.000 -0.366 0.000 1.046 129 I HN 0.091 nan 8.210 nan 0.000 0.405 130 V N 1.225 121.039 119.914 -0.166 0.000 2.515 130 V HA -0.188 3.932 4.120 -0.000 0.000 0.250 130 V C 2.570 178.707 176.094 0.071 0.000 1.058 130 V CA 1.870 64.174 62.300 0.006 0.000 1.064 130 V CB -0.407 31.437 31.823 0.035 0.000 0.675 130 V HN 0.393 nan 8.190 nan 0.000 0.461 131 A N -0.073 122.758 122.820 0.019 0.000 2.019 131 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 131 A C 2.331 179.943 177.584 0.048 0.000 1.164 131 A CA 2.107 54.160 52.037 0.027 0.000 0.644 131 A CB -0.755 18.248 19.000 0.005 0.000 0.805 131 A HN 0.674 nan 8.150 nan 0.000 0.449 132 S N -0.178 115.558 115.700 0.060 0.000 2.406 132 S HA -0.108 4.362 4.470 -0.000 0.000 0.211 132 S C 0.933 175.606 174.600 0.122 0.000 1.045 132 S CA 1.193 59.445 58.200 0.087 0.000 1.058 132 S CB -0.322 62.943 63.200 0.109 0.000 1.044 132 S HN 0.616 nan 8.310 nan 0.000 0.413 133 D N 1.925 122.459 120.400 0.224 0.000 2.514 133 D HA 0.287 4.927 4.640 -0.000 0.000 0.267 133 D C -1.851 174.540 176.300 0.153 0.000 1.165 133 D CA -2.423 51.667 54.000 0.151 0.000 0.958 133 D CB 0.873 41.719 40.800 0.078 0.000 0.992 133 D HN 0.052 nan 8.370 nan 0.000 0.506 134 P HA -0.178 nan 4.420 nan 0.000 0.220 134 P C 0.929 178.255 177.300 0.044 0.000 1.144 134 P CA 0.962 64.116 63.100 0.089 0.000 0.800 134 P CB 0.651 32.385 31.700 0.056 0.000 0.772 135 Q N -0.287 119.518 119.800 0.008 0.000 2.269 135 Q HA -0.003 4.337 4.340 -0.000 0.000 0.201 135 Q C 2.293 178.251 176.000 -0.070 0.000 0.946 135 Q CA 1.115 56.905 55.803 -0.021 0.000 0.877 135 Q CB -0.435 28.289 28.738 -0.023 0.000 0.963 135 Q HN 0.281 nan 8.270 nan 0.000 0.472 136 K N -0.877 119.434 120.400 -0.149 0.000 2.166 136 K HA 0.022 4.342 4.320 -0.000 0.000 0.201 136 K C -0.340 176.003 176.600 -0.429 0.000 1.052 136 K CA 0.429 56.504 56.287 -0.354 0.000 0.969 136 K CB 0.354 32.494 32.500 -0.599 0.000 0.761 136 K HN 0.109 nan 8.250 nan 0.000 0.459 137 Y N 0.151 120.454 120.300 0.004 0.000 2.496 137 Y HA 0.457 5.006 4.550 -0.000 0.000 0.331 137 Y C -0.539 175.354 175.900 -0.012 0.000 1.140 137 Y CA -1.385 56.713 58.100 -0.002 0.000 1.166 137 Y CB 1.575 40.035 38.460 -0.001 0.000 1.249 137 Y HN -0.105 nan 8.280 nan 0.000 0.479 138 L N 3.128 124.453 121.223 0.171 0.000 2.464 138 L HA 0.556 4.896 4.340 -0.000 0.000 0.266 138 L C -2.036 174.859 176.870 0.041 0.000 0.965 138 L CA -0.687 54.193 54.840 0.066 0.000 0.833 138 L CB 1.910 43.971 42.059 0.003 0.000 1.296 138 L HN 0.693 nan 8.230 nan 0.000 0.405 139 L N 5.766 127.003 121.223 0.024 0.000 2.318 139 L HA 0.395 4.735 4.340 -0.000 0.000 0.277 139 L C 0.312 177.184 176.870 0.003 0.000 1.008 139 L CA -0.521 54.324 54.840 0.010 0.000 0.846 139 L CB 1.276 43.342 42.059 0.011 0.000 1.220 139 L HN 0.859 nan 8.230 nan 0.000 0.423 140 L N 3.168 124.383 121.223 -0.013 0.000 1.989 140 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 140 L C 0.404 177.277 176.870 0.006 0.000 1.071 140 L CA 1.062 55.890 54.840 -0.020 0.000 0.749 140 L CB -0.325 41.703 42.059 -0.051 0.000 0.890 140 L HN 0.775 nan 8.230 nan 0.000 0.431 141 Q N -0.460 119.355 119.800 0.025 0.000 2.298 141 Q HA -0.190 4.149 4.340 -0.000 0.000 0.305 141 Q C 0.941 176.976 176.000 0.058 0.000 1.275 141 Q CA 0.556 56.404 55.803 0.074 0.000 0.693 141 Q CB -1.044 27.744 28.738 0.084 0.000 0.975 141 Q HN 0.636 nan 8.270 nan 0.000 0.335 142 Q N -0.260 119.537 119.800 -0.004 0.000 2.197 142 Q HA -0.191 4.149 4.340 -0.000 0.000 0.207 142 Q C 0.895 176.793 176.000 -0.170 0.000 0.984 142 Q CA 1.961 57.683 55.803 -0.134 0.000 0.869 142 Q CB -0.214 28.363 28.738 -0.268 0.000 0.906 142 Q HN 0.657 nan 8.270 nan 0.000 0.426 143 F N 1.416 121.419 119.950 0.089 0.000 2.502 143 F HA -0.015 4.512 4.527 -0.000 0.000 0.298 143 F C 2.018 177.883 175.800 0.109 0.000 1.111 143 F CA 1.113 59.190 58.000 0.127 0.000 1.445 143 F CB 0.363 39.515 39.000 0.254 0.000 1.081 143 F HN 0.304 nan 8.300 nan 0.000 0.558 144 S N -2.943 112.888 115.700 0.218 0.000 2.679 144 S HA 0.104 4.574 4.470 -0.000 0.000 0.258 144 S C 0.391 175.042 174.600 0.086 0.000 1.068 144 S CA -0.556 57.734 58.200 0.151 0.000 1.115 144 S CB -0.362 62.923 63.200 0.142 0.000 1.078 144 S HN 0.125 nan 8.310 nan 0.000 0.603 145 N N 4.298 123.035 118.700 0.062 0.000 2.468 145 N HA 0.176 4.916 4.740 -0.000 0.000 0.265 145 N C -1.701 173.827 175.510 0.030 0.000 1.199 145 N CA -1.167 51.903 53.050 0.033 0.000 0.928 145 N CB 1.367 39.859 38.487 0.009 0.000 1.059 145 N HN 0.140 nan 8.380 nan 0.000 0.467 146 P HA -0.024 nan 4.420 nan 0.000 0.237 146 P C 0.565 177.881 177.300 0.027 0.000 1.178 146 P CA 0.497 63.617 63.100 0.034 0.000 0.766 146 P CB 0.161 31.881 31.700 0.034 0.000 0.876 147 A N 0.213 123.040 122.820 0.013 0.000 2.168 147 A HA -0.159 4.160 4.320 -0.000 0.000 0.215 147 A C 2.252 179.826 177.584 -0.018 0.000 1.152 147 A CA 1.171 53.209 52.037 0.002 0.000 0.716 147 A CB -1.249 17.747 19.000 -0.007 0.000 0.794 147 A HN 0.173 nan 8.150 nan 0.000 0.465 148 N N 0.899 119.595 118.700 -0.007 0.000 2.047 148 N HA -0.076 4.664 4.740 -0.000 0.000 0.193 148 N C -0.823 174.736 175.510 0.082 0.000 1.055 148 N CA 1.752 54.804 53.050 0.003 0.000 0.847 148 N CB -0.907 37.584 38.487 0.007 0.000 1.038 148 N HN 0.263 nan 8.380 nan 0.000 0.427 149 P HA -0.108 nan 4.420 nan 0.000 0.220 149 P C 1.175 178.542 177.300 0.111 0.000 1.148 149 P CA 1.110 64.305 63.100 0.160 0.000 0.803 149 P CB -0.047 31.715 31.700 0.102 0.000 0.782 150 E N 0.030 120.263 120.200 0.056 0.000 2.058 150 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 150 E C 1.963 178.568 176.600 0.007 0.000 0.997 150 E CA 0.919 57.341 56.400 0.036 0.000 0.801 150 E CB -0.495 29.223 29.700 0.030 0.000 0.746 150 E HN 0.034 nan 8.360 nan 0.000 0.450 151 I N 1.232 121.771 120.570 -0.051 0.000 2.394 151 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 151 I C 1.967 177.982 176.117 -0.170 0.000 1.136 151 I CA 1.468 62.696 61.300 -0.121 0.000 1.425 151 I CB -0.304 37.571 38.000 -0.209 0.000 1.079 151 I HN 0.222 nan 8.210 nan 0.000 0.425 152 H N -0.160 118.898 119.070 -0.021 0.000 2.428 152 H HA -0.075 4.481 4.556 -0.000 0.000 0.296 152 H C 1.957 177.248 175.328 -0.061 0.000 1.062 152 H CA 1.478 57.506 56.048 -0.034 0.000 1.350 152 H CB -0.033 29.727 29.762 -0.003 0.000 1.403 152 H HN 0.522 nan 8.280 nan 0.000 0.533 153 E N 0.695 120.937 120.200 0.071 0.000 2.208 153 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 153 E C 1.439 177.990 176.600 -0.082 0.000 0.988 153 E CA 0.528 56.951 56.400 0.039 0.000 0.828 153 E CB 0.361 30.108 29.700 0.079 0.000 0.763 153 E HN 0.136 nan 8.360 nan 0.000 0.478 154 K N -0.543 119.807 120.400 -0.082 0.000 2.356 154 K HA 0.038 4.358 4.320 -0.000 0.000 0.195 154 K C 1.726 178.222 176.600 -0.173 0.000 1.037 154 K CA 1.159 57.374 56.287 -0.119 0.000 1.014 154 K CB 0.887 33.364 32.500 -0.039 0.000 0.815 154 K HN 0.280 nan 8.250 nan 0.000 0.507 155 T N -3.585 110.868 114.554 -0.168 0.000 3.321 155 T HA 0.017 4.367 4.350 -0.000 0.000 0.251 155 T C 2.005 176.601 174.700 -0.173 0.000 0.999 155 T CA 0.383 62.372 62.100 -0.185 0.000 1.186 155 T CB -0.471 68.302 68.868 -0.159 0.000 1.163 155 T HN -0.136 nan 8.240 nan 0.000 0.399 156 T N 2.023 116.527 114.554 -0.083 0.000 2.665 156 T HA 0.010 4.360 4.350 -0.000 0.000 0.268 156 T C 2.162 176.819 174.700 -0.073 0.000 1.035 156 T CA 1.876 63.970 62.100 -0.009 0.000 1.151 156 T CB -1.233 67.745 68.868 0.184 0.000 0.862 156 T HN 0.616 nan 8.240 nan 0.000 0.438 157 G N 2.389 111.112 108.800 -0.128 0.000 2.453 157 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.215 157 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.215 157 G C -0.668 174.119 174.900 -0.189 0.000 1.201 157 G CA 0.672 45.687 45.100 -0.141 0.000 0.784 157 G HN 0.401 nan 8.290 nan 0.000 0.545 158 P HA -0.045 nan 4.420 nan 0.000 0.216 158 P C 1.620 178.903 177.300 -0.029 0.000 1.150 158 P CA 1.375 64.195 63.100 -0.466 0.000 0.837 158 P CB -0.001 31.360 31.700 -0.565 0.000 0.786 159 E N -0.810 119.350 120.200 -0.065 0.000 2.077 159 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 159 E C 1.982 178.620 176.600 0.062 0.000 0.989 159 E CA 0.941 57.346 56.400 0.009 0.000 0.800 159 E CB -0.535 29.148 29.700 -0.028 0.000 0.746 159 E HN 0.251 nan 8.360 nan 0.000 0.452 160 I N 0.324 120.933 120.570 0.066 0.000 2.252 160 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 160 I C 2.322 178.529 176.117 0.151 0.000 1.102 160 I CA 0.830 62.185 61.300 0.090 0.000 1.385 160 I CB -0.272 37.755 38.000 0.045 0.000 1.064 160 I HN 0.379 nan 8.210 nan 0.000 0.414 161 W N 2.279 123.612 121.300 0.055 0.000 2.379 161 W HA -0.183 4.477 4.660 -0.000 0.000 0.307 161 W C 2.188 178.754 176.519 0.078 0.000 1.200 161 W CA 1.648 59.054 57.345 0.102 0.000 1.297 161 W CB -0.039 29.571 29.460 0.250 0.000 1.140 161 W HN 0.177 nan 8.180 nan 0.000 0.507 162 E N 0.098 120.408 120.200 0.184 0.000 2.072 162 E HA -0.203 4.147 4.350 -0.000 0.000 0.190 162 E C 1.552 178.143 176.600 -0.015 0.000 0.982 162 E CA 1.389 57.826 56.400 0.063 0.000 0.803 162 E CB -0.379 29.404 29.700 0.138 0.000 0.755 162 E HN 0.084 nan 8.360 nan 0.000 0.453 163 D N 0.214 120.624 120.400 0.015 0.000 2.218 163 D HA -0.110 4.530 4.640 -0.000 0.000 0.204 163 D C 1.876 178.153 176.300 -0.037 0.000 0.976 163 D CA 1.599 55.601 54.000 0.004 0.000 0.853 163 D CB -0.225 40.593 40.800 0.031 0.000 0.939 163 D HN 0.276 nan 8.370 nan 0.000 0.481 164 T N -2.892 111.612 114.554 -0.084 0.000 3.105 164 T HA 0.060 4.410 4.350 -0.000 0.000 0.253 164 T C 0.082 174.647 174.700 -0.224 0.000 1.047 164 T CA -0.292 61.734 62.100 -0.123 0.000 0.944 164 T CB 0.273 69.074 68.868 -0.112 0.000 1.016 164 T HN -0.221 nan 8.240 nan 0.000 0.544 165 D N 1.517 121.758 120.400 -0.266 0.000 2.708 165 D HA -0.158 4.482 4.640 -0.000 0.000 0.236 165 D C 1.309 177.271 176.300 -0.564 0.000 1.146 165 D CA 1.568 55.373 54.000 -0.324 0.000 0.662 165 D CB -1.716 38.979 40.800 -0.176 0.000 1.059 165 D HN 0.919 nan 8.370 nan 0.000 0.428 166 G N -0.457 107.714 108.800 -1.048 0.000 2.168 166 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.263 166 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.263 166 G C 0.826 175.292 174.900 -0.723 0.000 0.977 166 G CA 0.581 44.694 45.100 -1.643 0.000 0.659 166 G HN 0.416 nan 8.290 nan 0.000 0.533 167 Q N -0.476 119.086 119.800 -0.396 0.000 2.365 167 Q HA 0.256 4.596 4.340 -0.000 0.000 0.203 167 Q C 1.370 177.319 176.000 -0.086 0.000 0.929 167 Q CA 0.331 56.024 55.803 -0.184 0.000 0.948 167 Q CB 0.349 29.012 28.738 -0.126 0.000 1.043 167 Q HN 0.708 nan 8.270 nan 0.000 0.505 168 V N 1.933 121.802 119.914 -0.075 0.000 2.585 168 V HA -0.027 4.093 4.120 -0.000 0.000 0.296 168 V C 0.410 176.555 176.094 0.086 0.000 1.035 168 V CA 0.594 62.919 62.300 0.041 0.000 1.084 168 V CB 0.726 32.607 31.823 0.095 0.000 0.953 168 V HN 0.182 nan 8.190 nan 0.000 0.483 169 D N 4.330 124.791 120.400 0.102 0.000 2.455 169 D HA 0.197 4.837 4.640 -0.000 0.000 0.228 169 D C -0.150 176.242 176.300 0.153 0.000 1.070 169 D CA 0.629 54.694 54.000 0.108 0.000 0.881 169 D CB 1.277 42.122 40.800 0.076 0.000 1.087 169 D HN 0.432 nan 8.370 nan 0.000 0.498 170 V N 1.295 121.323 119.914 0.190 0.000 2.841 170 V HA 0.393 4.513 4.120 -0.000 0.000 0.310 170 V C -1.446 174.809 176.094 0.269 0.000 1.090 170 V CA -0.987 61.452 62.300 0.231 0.000 0.930 170 V CB 2.901 34.879 31.823 0.258 0.000 1.014 170 V HN -0.060 nan 8.190 nan 0.000 0.425 171 F N 5.474 125.477 119.950 0.088 0.000 2.507 171 F HA 0.736 5.263 4.527 -0.000 0.000 0.328 171 F C -0.803 175.019 175.800 0.036 0.000 1.136 171 F CA -1.101 56.937 58.000 0.063 0.000 0.930 171 F CB 1.173 40.216 39.000 0.072 0.000 1.166 171 F HN 0.351 nan 8.300 nan 0.000 0.436 172 I N 4.962 125.174 120.570 -0.597 0.000 2.378 172 I HA 0.416 4.586 4.170 -0.000 0.000 0.291 172 I C -0.482 175.176 176.117 -0.765 0.000 0.992 172 I CA -0.700 60.268 61.300 -0.554 0.000 1.154 172 I CB 1.816 39.657 38.000 -0.265 0.000 1.315 172 I HN 0.575 nan 8.210 nan 0.000 0.448 173 S N 4.287 119.617 115.700 -0.617 0.000 2.672 173 S HA 0.611 5.081 4.470 -0.000 0.000 0.291 173 S C -0.241 174.216 174.600 -0.238 0.000 1.145 173 S CA -0.567 57.369 58.200 -0.441 0.000 1.013 173 S CB 1.358 64.291 63.200 -0.446 0.000 1.017 173 S HN 0.806 nan 8.310 nan 0.000 0.487 174 G N 2.906 111.604 108.800 -0.171 0.000 2.378 174 G HA2 0.462 4.422 3.960 -0.000 0.000 0.255 174 G HA3 0.462 4.422 3.960 -0.000 0.000 0.255 174 G C -0.424 174.414 174.900 -0.104 0.000 1.270 174 G CA -0.248 44.779 45.100 -0.122 0.000 0.876 174 G HN 0.749 nan 8.290 nan 0.000 0.521 175 V N 3.018 122.875 119.914 -0.095 0.000 2.432 175 V HA 0.564 4.684 4.120 -0.000 0.000 0.275 175 V C 1.103 177.161 176.094 -0.060 0.000 1.043 175 V CA 0.683 62.936 62.300 -0.078 0.000 0.925 175 V CB 1.039 32.817 31.823 -0.074 0.000 0.985 175 V HN 0.922 nan 8.190 nan 0.000 0.466 176 G N 2.963 111.734 108.800 -0.048 0.000 2.531 176 G HA2 0.027 3.987 3.960 -0.000 0.000 0.210 176 G HA3 0.027 3.987 3.960 -0.000 0.000 0.210 176 G C 1.323 176.223 174.900 -0.000 0.000 1.547 176 G CA 0.882 45.975 45.100 -0.012 0.000 0.740 176 G HN 0.652 nan 8.290 nan 0.000 0.611 177 T N -2.270 112.207 114.554 -0.128 0.000 3.054 177 T HA 0.355 4.705 4.350 -0.000 0.000 0.259 177 T C 1.993 176.671 174.700 -0.036 0.000 1.092 177 T CA 1.205 63.188 62.100 -0.196 0.000 1.121 177 T CB 0.165 68.817 68.868 -0.362 0.000 0.912 177 T HN 1.693 nan 8.240 nan 0.000 0.489 178 G N 0.390 109.161 108.800 -0.048 0.000 2.176 178 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.253 178 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.253 178 G C 1.171 176.058 174.900 -0.022 0.000 0.979 178 G CA 0.130 45.214 45.100 -0.027 0.000 0.641 178 G HN 0.933 nan 8.290 nan 0.000 0.530 179 G N -0.164 108.619 108.800 -0.027 0.000 2.422 179 G HA2 0.010 3.970 3.960 -0.000 0.000 0.218 179 G HA3 0.010 3.970 3.960 -0.000 0.000 0.218 179 G C 1.649 176.487 174.900 -0.105 0.000 1.146 179 G CA 2.391 47.507 45.100 0.025 0.000 0.769 179 G HN 0.640 nan 8.290 nan 0.000 0.547 180 T N 0.970 115.284 114.554 -0.399 0.000 2.701 180 T HA -0.084 4.266 4.350 -0.000 0.000 0.263 180 T C 2.285 176.931 174.700 -0.090 0.000 1.040 180 T CA 1.068 62.754 62.100 -0.691 0.000 1.147 180 T CB -0.282 68.292 68.868 -0.490 0.000 0.865 180 T HN 0.181 nan 8.240 nan 0.000 0.426 181 L N 0.619 121.857 121.223 0.025 0.000 2.012 181 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 181 L C 2.570 179.534 176.870 0.157 0.000 1.073 181 L CA 1.610 56.565 54.840 0.192 0.000 0.748 181 L CB -0.755 41.339 42.059 0.059 0.000 0.891 181 L HN 0.263 nan 8.230 nan 0.000 0.431 182 T N -0.541 114.057 114.554 0.074 0.000 2.674 182 T HA -0.133 4.217 4.350 -0.000 0.000 0.265 182 T C 1.608 176.352 174.700 0.074 0.000 1.039 182 T CA 1.349 63.491 62.100 0.071 0.000 1.150 182 T CB -0.823 68.080 68.868 0.058 0.000 0.864 182 T HN 0.635 nan 8.240 nan 0.000 0.427 183 G N 0.827 109.678 108.800 0.084 0.000 2.402 183 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.216 183 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.216 183 G C 1.729 176.673 174.900 0.074 0.000 1.162 183 G CA 0.786 45.949 45.100 0.105 0.000 0.777 183 G HN 0.421 nan 8.290 nan 0.000 0.539 184 V N 1.010 120.933 119.914 0.015 0.000 2.343 184 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 184 V C 3.173 179.203 176.094 -0.106 0.000 1.051 184 V CA 2.359 64.575 62.300 -0.140 0.000 1.036 184 V CB -0.865 30.624 31.823 -0.556 0.000 0.654 184 V HN 0.387 nan 8.190 nan 0.000 0.451 185 T N -0.503 114.036 114.554 -0.024 0.000 2.746 185 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 185 T C 2.064 176.769 174.700 0.008 0.000 1.039 185 T CA 1.388 63.502 62.100 0.024 0.000 1.142 185 T CB -0.234 68.697 68.868 0.105 0.000 0.866 185 T HN 0.403 nan 8.240 nan 0.000 0.444 186 R N -0.318 120.198 120.500 0.027 0.000 2.091 186 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 186 R C 2.299 178.589 176.300 -0.018 0.000 1.136 186 R CA 1.527 57.634 56.100 0.011 0.000 0.959 186 R CB -0.479 29.843 30.300 0.037 0.000 0.856 186 R HN 0.422 nan 8.270 nan 0.000 0.437 187 Y N 1.280 121.523 120.300 -0.096 0.000 2.114 187 Y HA -0.183 4.367 4.550 -0.000 0.000 0.284 187 Y C 1.962 177.726 175.900 -0.225 0.000 1.143 187 Y CA 1.536 59.549 58.100 -0.144 0.000 1.135 187 Y CB -0.143 38.241 38.460 -0.127 0.000 0.980 187 Y HN -0.061 nan 8.280 nan 0.000 0.499 188 I N -0.346 120.097 120.570 -0.213 0.000 2.277 188 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 188 I C 2.230 178.168 176.117 -0.299 0.000 1.094 188 I CA 1.410 62.519 61.300 -0.319 0.000 1.393 188 I CB -0.367 37.621 38.000 -0.020 0.000 1.078 188 I HN 0.092 nan 8.210 nan 0.000 0.417 189 K N 0.707 121.015 120.400 -0.153 0.000 2.167 189 K HA 0.007 4.327 4.320 -0.000 0.000 0.203 189 K C 1.993 178.501 176.600 -0.154 0.000 1.052 189 K CA 1.130 57.350 56.287 -0.111 0.000 0.956 189 K CB -0.139 32.338 32.500 -0.038 0.000 0.735 189 K HN 0.388 nan 8.250 nan 0.000 0.451 190 G N 0.504 109.199 108.800 -0.175 0.000 2.655 190 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 190 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 190 G C 1.423 176.174 174.900 -0.248 0.000 1.279 190 G CA 0.625 45.626 45.100 -0.165 0.000 0.870 190 G HN 0.102 nan 8.290 nan 0.000 0.560 191 T N 1.299 115.650 114.554 -0.339 0.000 2.720 191 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 191 T C 2.133 176.504 174.700 -0.548 0.000 1.037 191 T CA 1.301 63.146 62.100 -0.424 0.000 1.144 191 T CB -0.067 68.484 68.868 -0.528 0.000 0.864 191 T HN 0.033 nan 8.240 nan 0.000 0.444 192 K N 0.238 120.167 120.400 -0.784 0.000 2.426 192 K HA 0.249 4.569 4.320 -0.000 0.000 0.193 192 K C 1.723 178.037 176.600 -0.475 0.000 1.028 192 K CA 0.546 56.335 56.287 -0.831 0.000 1.047 192 K CB -0.218 31.305 32.500 -1.629 0.000 0.821 192 K HN 0.490 nan 8.250 nan 0.000 0.513 193 G N 2.002 110.603 108.800 -0.332 0.000 2.168 193 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.263 193 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.263 193 G C 0.324 175.158 174.900 -0.110 0.000 0.977 193 G CA 0.732 45.725 45.100 -0.179 0.000 0.659 193 G HN 0.363 nan 8.290 nan 0.000 0.533 194 K N 1.719 122.046 120.400 -0.122 0.000 2.121 194 K HA 0.335 4.655 4.320 -0.000 0.000 0.235 194 K C 2.059 178.662 176.600 0.006 0.000 1.200 194 K CA 0.612 56.903 56.287 0.006 0.000 1.115 194 K CB -0.410 32.169 32.500 0.130 0.000 1.474 194 K HN 0.363 nan 8.250 nan 0.000 0.295 195 T N -1.020 113.531 114.554 -0.005 0.000 2.929 195 T HA -0.150 4.200 4.350 -0.000 0.000 0.271 195 T C 0.902 175.615 174.700 0.021 0.000 1.085 195 T CA 1.250 63.350 62.100 0.001 0.000 1.125 195 T CB -0.207 68.657 68.868 -0.006 0.000 0.874 195 T HN 0.597 nan 8.240 nan 0.000 0.494 196 D N 0.668 121.087 120.400 0.031 0.000 2.325 196 D HA 0.193 4.833 4.640 -0.000 0.000 0.225 196 D C 0.503 176.835 176.300 0.053 0.000 1.096 196 D CA -0.630 53.389 54.000 0.032 0.000 0.844 196 D CB -0.630 40.181 40.800 0.018 0.000 0.925 196 D HN 0.427 nan 8.370 nan 0.000 0.513 197 L N 0.604 121.873 121.223 0.077 0.000 2.485 197 L HA 0.204 4.544 4.340 -0.000 0.000 0.275 197 L C -0.315 176.623 176.870 0.114 0.000 1.207 197 L CA 0.035 54.944 54.840 0.114 0.000 0.855 197 L CB 0.378 42.517 42.059 0.132 0.000 1.114 197 L HN -0.000 nan 8.230 nan 0.000 0.485 198 I N 4.823 125.478 120.570 0.142 0.000 2.306 198 I HA 0.182 4.352 4.170 -0.000 0.000 0.288 198 I C -0.007 176.220 176.117 0.183 0.000 1.036 198 I CA -0.196 61.197 61.300 0.155 0.000 1.221 198 I CB 0.834 38.954 38.000 0.200 0.000 1.385 198 I HN 0.610 nan 8.210 nan 0.000 0.472 199 T N 6.218 120.867 114.554 0.158 0.000 2.743 199 T HA 0.365 4.715 4.350 -0.000 0.000 0.293 199 T C -0.042 174.704 174.700 0.077 0.000 0.945 199 T CA -0.304 61.894 62.100 0.164 0.000 1.030 199 T CB 1.077 70.054 68.868 0.181 0.000 0.912 199 T HN 0.165 nan 8.240 nan 0.000 0.483 200 V N 3.206 123.119 119.914 -0.001 0.000 2.409 200 V HA 0.684 4.804 4.120 -0.000 0.000 0.291 200 V C 0.294 176.316 176.094 -0.119 0.000 1.020 200 V CA -1.124 61.143 62.300 -0.056 0.000 0.848 200 V CB 1.315 33.086 31.823 -0.088 0.000 0.990 200 V HN 1.035 nan 8.190 nan 0.000 0.430 201 A N 4.971 127.741 122.820 -0.083 0.000 2.309 201 A HA 0.814 5.134 4.320 -0.000 0.000 0.298 201 A C -0.477 177.044 177.584 -0.106 0.000 1.165 201 A CA -0.416 51.563 52.037 -0.097 0.000 0.821 201 A CB 1.052 20.015 19.000 -0.061 0.000 1.102 201 A HN 0.678 nan 8.150 nan 0.000 0.500 202 V N 2.868 122.709 119.914 -0.122 0.000 2.555 202 V HA 0.613 4.733 4.120 -0.000 0.000 0.302 202 V C -0.045 175.980 176.094 -0.114 0.000 1.038 202 V CA -0.392 61.838 62.300 -0.117 0.000 0.887 202 V CB 1.388 33.136 31.823 -0.125 0.000 0.991 202 V HN 1.113 nan 8.190 nan 0.000 0.434 203 E N 4.624 124.753 120.200 -0.118 0.000 2.449 203 E HA 0.638 4.988 4.350 -0.000 0.000 0.278 203 E C -3.192 173.304 176.600 -0.173 0.000 0.992 203 E CA -2.508 53.802 56.400 -0.150 0.000 0.807 203 E CB 2.480 32.099 29.700 -0.133 0.000 1.350 203 E HN 0.356 nan 8.360 nan 0.000 0.462 204 P HA 0.053 nan 4.420 nan 0.000 0.276 204 P C 0.751 177.960 177.300 -0.153 0.000 1.230 204 P CA -0.130 62.812 63.100 -0.262 0.000 0.776 204 P CB 1.007 32.358 31.700 -0.582 0.000 0.888 205 T N -1.654 112.846 114.554 -0.090 0.000 2.759 205 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 205 T C 0.967 175.644 174.700 -0.039 0.000 1.042 205 T CA 1.420 63.487 62.100 -0.055 0.000 1.140 205 T CB -0.810 68.037 68.868 -0.035 0.000 0.864 205 T HN 0.265 nan 8.240 nan 0.000 0.455 206 D N 0.964 121.349 120.400 -0.024 0.000 2.371 206 D HA 0.111 4.751 4.640 -0.000 0.000 0.221 206 D C 0.746 177.055 176.300 0.014 0.000 0.986 206 D CA 0.543 54.550 54.000 0.011 0.000 0.899 206 D CB 0.125 40.959 40.800 0.057 0.000 0.902 206 D HN 0.460 nan 8.370 nan 0.000 0.530 207 S N 0.498 116.178 115.700 -0.035 0.000 2.606 207 S HA 0.162 4.631 4.470 -0.000 0.000 0.156 207 S C -2.680 171.880 174.600 -0.068 0.000 1.308 207 S CA -0.846 57.339 58.200 -0.024 0.000 1.228 207 S CB 0.739 63.954 63.200 0.024 0.000 1.568 207 S HN -0.139 nan 8.310 nan 0.000 0.397 208 P HA 0.133 nan 4.420 nan 0.000 0.228 208 P C 1.315 178.594 177.300 -0.036 0.000 1.748 208 P CA -0.073 62.996 63.100 -0.052 0.000 0.909 208 P CB -0.120 31.556 31.700 -0.040 0.000 1.882 209 V N -1.974 117.918 119.914 -0.036 0.000 2.626 209 V HA -0.193 3.927 4.120 -0.000 0.000 0.252 209 V C 1.998 178.080 176.094 -0.020 0.000 1.067 209 V CA 1.123 63.412 62.300 -0.018 0.000 1.081 209 V CB -1.249 30.568 31.823 -0.010 0.000 0.686 209 V HN 0.075 nan 8.190 nan 0.000 0.468 210 I N 1.113 121.662 120.570 -0.035 0.000 2.286 210 I HA -0.038 4.132 4.170 -0.000 0.000 0.245 210 I C 2.957 179.063 176.117 -0.019 0.000 1.104 210 I CA 1.367 62.650 61.300 -0.028 0.000 1.397 210 I CB -0.663 37.313 38.000 -0.040 0.000 1.072 210 I HN 0.354 nan 8.210 nan 0.000 0.417 211 A N 0.410 123.216 122.820 -0.024 0.000 1.877 211 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 211 A C 2.262 179.841 177.584 -0.008 0.000 1.186 211 A CA 1.642 53.669 52.037 -0.017 0.000 0.620 211 A CB -0.677 18.310 19.000 -0.022 0.000 0.822 211 A HN 0.431 nan 8.150 nan 0.000 0.443 212 Q N -0.648 119.147 119.800 -0.008 0.000 2.030 212 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 212 Q C 2.462 178.464 176.000 0.004 0.000 0.986 212 Q CA 1.750 57.553 55.803 -0.001 0.000 0.843 212 Q CB -0.439 28.300 28.738 0.001 0.000 0.904 212 Q HN 0.688 nan 8.270 nan 0.000 0.420 213 A N 0.653 123.476 122.820 0.005 0.000 1.902 213 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 213 A C 2.010 179.600 177.584 0.010 0.000 1.181 213 A CA 1.216 53.260 52.037 0.011 0.000 0.623 213 A CB -0.666 18.344 19.000 0.015 0.000 0.818 213 A HN 0.325 nan 8.150 nan 0.000 0.443 214 L N -1.165 120.061 121.223 0.006 0.000 2.376 214 L HA -0.058 4.282 4.340 -0.000 0.000 0.219 214 L C 2.565 179.439 176.870 0.007 0.000 1.133 214 L CA 0.685 55.529 54.840 0.007 0.000 0.816 214 L CB -0.258 41.804 42.059 0.006 0.000 0.933 214 L HN 0.441 nan 8.230 nan 0.000 0.449 215 A N -0.639 122.184 122.820 0.005 0.000 2.275 215 A HA 0.350 4.670 4.320 -0.000 0.000 0.212 215 A C 1.723 179.311 177.584 0.006 0.000 1.201 215 A CA 0.617 52.657 52.037 0.005 0.000 0.843 215 A CB -0.191 18.811 19.000 0.003 0.000 0.873 215 A HN 0.456 nan 8.150 nan 0.000 0.492 216 G N -0.420 108.384 108.800 0.007 0.000 2.148 216 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 216 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 216 G C -0.014 174.890 174.900 0.008 0.000 0.981 216 G CA 0.555 45.660 45.100 0.008 0.000 0.670 216 G HN 0.622 nan 8.290 nan 0.000 0.528 217 E N 0.014 120.218 120.200 0.007 0.000 2.312 217 E HA 0.471 4.821 4.350 -0.000 0.000 0.259 217 E C 0.428 177.033 176.600 0.009 0.000 1.122 217 E CA -0.614 55.790 56.400 0.007 0.000 0.922 217 E CB 0.824 30.527 29.700 0.005 0.000 1.109 217 E HN 0.373 nan 8.360 nan 0.000 0.442 218 E N 1.048 121.252 120.200 0.008 0.000 2.360 218 E HA 0.037 4.387 4.350 -0.000 0.000 0.269 218 E C -0.762 175.845 176.600 0.013 0.000 1.022 218 E CA -0.549 55.857 56.400 0.010 0.000 0.887 218 E CB 0.511 30.216 29.700 0.008 0.000 0.990 218 E HN 0.199 nan 8.360 nan 0.000 0.426 219 I N 5.161 125.741 120.570 0.018 0.000 2.436 219 I HA 0.029 4.199 4.170 -0.000 0.000 0.289 219 I C -0.115 176.016 176.117 0.024 0.000 1.083 219 I CA 0.605 61.920 61.300 0.024 0.000 1.372 219 I CB 0.442 38.465 38.000 0.040 0.000 1.408 219 I HN 0.329 nan 8.210 nan 0.000 0.516 220 K N 8.504 128.917 120.400 0.020 0.000 2.621 220 K HA 0.407 4.727 4.320 -0.000 0.000 0.233 220 K C -2.519 174.095 176.600 0.024 0.000 0.972 220 K CA -1.464 54.835 56.287 0.020 0.000 0.988 220 K CB 1.647 34.155 32.500 0.013 0.000 1.187 220 K HN 0.303 nan 8.250 nan 0.000 0.471 221 P HA 0.322 nan 4.420 nan 0.000 0.277 221 P C -0.201 177.127 177.300 0.047 0.000 1.271 221 P CA -0.281 62.846 63.100 0.045 0.000 0.795 221 P CB 1.299 33.038 31.700 0.065 0.000 1.101 222 G N -0.718 108.123 108.800 0.069 0.000 2.692 222 G HA2 0.565 4.525 3.960 -0.000 0.000 0.291 222 G HA3 0.565 4.525 3.960 -0.000 0.000 0.291 222 G C -3.252 171.714 174.900 0.110 0.000 1.423 222 G CA -1.242 43.899 45.100 0.069 0.000 0.843 222 G HN 0.231 nan 8.290 nan 0.000 0.486 223 P HA 0.311 nan 4.420 nan 0.000 0.275 223 P C -0.592 176.757 177.300 0.081 0.000 1.228 223 P CA 0.003 63.120 63.100 0.028 0.000 0.786 223 P CB 0.717 32.416 31.700 -0.003 0.000 0.927 224 H N -0.384 118.686 119.070 -0.000 0.000 2.948 224 H HA 0.384 4.940 4.556 -0.000 0.000 0.315 224 H C -0.887 174.439 175.328 -0.003 0.000 1.360 224 H CA -0.881 55.165 56.048 -0.004 0.000 1.125 224 H CB 0.951 30.709 29.762 -0.007 0.000 1.844 224 H HN 0.235 nan 8.280 nan 0.000 0.529 225 K N 0.946 121.385 120.400 0.065 0.000 2.414 225 K HA 0.354 4.674 4.320 -0.000 0.000 0.204 225 K C 0.196 176.854 176.600 0.096 0.000 1.026 225 K CA -0.028 56.262 56.287 0.004 0.000 1.108 225 K CB 0.602 33.110 32.500 0.013 0.000 0.855 225 K HN 0.367 nan 8.250 nan 0.000 0.517 226 I N 3.187 123.966 120.570 0.349 0.000 2.227 226 I HA 0.032 4.202 4.170 -0.000 0.000 0.297 226 I C -0.017 176.219 176.117 0.198 0.000 1.173 226 I CA -0.250 61.183 61.300 0.223 0.000 1.356 226 I CB -0.218 37.871 38.000 0.148 0.000 1.485 226 I HN 0.053 nan 8.210 nan 0.000 0.604 227 Q N 4.015 123.864 119.800 0.082 0.000 2.283 227 Q HA 0.138 4.478 4.340 -0.000 0.000 0.301 227 Q C 1.311 177.352 176.000 0.069 0.000 1.063 227 Q CA 0.953 56.789 55.803 0.055 0.000 0.952 227 Q CB 0.545 29.295 28.738 0.020 0.000 1.166 227 Q HN 0.952 nan 8.270 nan 0.000 0.381 228 G N 1.997 110.843 108.800 0.077 0.000 2.254 228 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.225 228 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.225 228 G C 0.160 175.098 174.900 0.063 0.000 1.003 228 G CA 0.106 45.242 45.100 0.060 0.000 0.622 228 G HN 0.717 nan 8.290 nan 0.000 0.507 229 I N -3.072 117.554 120.570 0.093 0.000 3.206 229 I HA 0.791 4.961 4.170 -0.000 0.000 0.313 229 I C 0.955 177.122 176.117 0.084 0.000 1.103 229 I CA -0.689 60.638 61.300 0.046 0.000 0.985 229 I CB 1.978 39.963 38.000 -0.026 0.000 1.240 229 I HN 1.659 nan 8.210 nan 0.000 0.464 230 G N 1.903 110.684 108.800 -0.033 0.000 2.385 230 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.294 230 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.294 230 G C 0.541 175.494 174.900 0.088 0.000 1.070 230 G CA 0.221 45.281 45.100 -0.067 0.000 1.172 230 G HN 1.391 nan 8.290 nan 0.000 0.516 231 A N 0.009 122.804 122.820 -0.042 0.000 2.168 231 A HA 0.510 4.830 4.320 -0.000 0.000 0.215 231 A C 2.728 180.279 177.584 -0.055 0.000 1.152 231 A CA 1.912 53.893 52.037 -0.092 0.000 0.716 231 A CB -0.296 18.462 19.000 -0.404 0.000 0.794 231 A HN 2.736 nan 8.150 nan 0.000 0.465 232 G N -2.258 106.508 108.800 -0.057 0.000 2.157 232 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.248 232 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.248 232 G C 0.078 175.059 174.900 0.135 0.000 0.979 232 G CA 0.541 45.677 45.100 0.059 0.000 0.650 232 G HN 1.583 nan 8.290 nan 0.000 0.529 233 F N -1.969 117.957 119.950 -0.040 0.000 2.745 233 F HA 0.802 5.329 4.527 -0.000 0.000 0.316 233 F C -0.698 175.089 175.800 -0.023 0.000 1.155 233 F CA -2.331 55.640 58.000 -0.049 0.000 0.937 233 F CB 0.740 39.682 39.000 -0.097 0.000 1.361 233 F HN -0.064 nan 8.300 nan 0.000 0.472 234 I N 2.699 123.376 120.570 0.178 0.000 2.291 234 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 234 I C -2.388 173.851 176.117 0.204 0.000 1.050 234 I CA -2.237 59.109 61.300 0.077 0.000 1.245 234 I CB 0.045 38.099 38.000 0.091 0.000 1.405 234 I HN 0.378 nan 8.210 nan 0.000 0.478 235 P HA 0.105 nan 4.420 nan 0.000 0.269 235 P C 1.256 178.702 177.300 0.243 0.000 1.209 235 P CA -0.076 63.209 63.100 0.308 0.000 0.776 235 P CB 0.796 32.690 31.700 0.324 0.000 0.876 236 G N 2.000 110.959 108.800 0.265 0.000 2.470 236 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 236 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 236 G C 1.066 176.043 174.900 0.128 0.000 1.121 236 G CA 0.401 45.600 45.100 0.165 0.000 0.766 236 G HN 0.463 nan 8.290 nan 0.000 0.553 237 N N -0.007 118.776 118.700 0.139 0.000 2.383 237 N HA 0.103 4.843 4.740 -0.000 0.000 0.192 237 N C 0.001 175.552 175.510 0.068 0.000 1.141 237 N CA 0.010 53.114 53.050 0.090 0.000 0.851 237 N CB 0.351 38.879 38.487 0.069 0.000 0.976 237 N HN 0.221 nan 8.380 nan 0.000 0.465 238 L N 1.428 122.694 121.223 0.071 0.000 2.276 238 L HA 0.223 4.563 4.340 -0.000 0.000 0.286 238 L C -0.627 176.271 176.870 0.047 0.000 1.024 238 L CA -0.397 54.470 54.840 0.046 0.000 0.826 238 L CB 1.034 43.113 42.059 0.032 0.000 1.211 238 L HN -0.172 nan 8.230 nan 0.000 0.422 239 D N 5.134 125.560 120.400 0.044 0.000 2.441 239 D HA 0.117 4.757 4.640 -0.000 0.000 0.221 239 D C 1.308 177.629 176.300 0.035 0.000 1.156 239 D CA -0.213 53.812 54.000 0.041 0.000 0.896 239 D CB 0.914 41.739 40.800 0.041 0.000 1.028 239 D HN 0.535 nan 8.370 nan 0.000 0.509 240 L N 3.142 124.384 121.223 0.032 0.000 2.129 240 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 240 L C 2.221 179.106 176.870 0.026 0.000 1.087 240 L CA 1.095 55.950 54.840 0.026 0.000 0.757 240 L CB -0.193 41.880 42.059 0.024 0.000 0.896 240 L HN 0.335 nan 8.230 nan 0.000 0.434 241 K N 0.051 120.467 120.400 0.027 0.000 2.283 241 K HA -0.095 4.225 4.320 -0.000 0.000 0.202 241 K C 1.824 178.441 176.600 0.029 0.000 1.048 241 K CA 0.891 57.193 56.287 0.025 0.000 0.948 241 K CB -0.065 32.448 32.500 0.022 0.000 0.742 241 K HN 0.367 nan 8.250 nan 0.000 0.458 242 L N 1.003 122.247 121.223 0.035 0.000 2.554 242 L HA 0.116 4.456 4.340 -0.000 0.000 0.226 242 L C 0.718 177.620 176.870 0.053 0.000 1.137 242 L CA 0.010 54.877 54.840 0.044 0.000 0.863 242 L CB -0.093 41.997 42.059 0.053 0.000 0.985 242 L HN 0.078 nan 8.230 nan 0.000 0.451 243 I N 0.545 121.141 120.570 0.043 0.000 2.352 243 I HA 0.012 4.182 4.170 -0.000 0.000 0.290 243 I C 0.622 176.764 176.117 0.041 0.000 1.036 243 I CA -0.002 61.322 61.300 0.040 0.000 1.336 243 I CB 1.087 39.100 38.000 0.022 0.000 1.407 243 I HN 0.059 nan 8.210 nan 0.000 0.497 244 D N 4.885 125.317 120.400 0.053 0.000 2.338 244 D HA 0.068 4.708 4.640 -0.000 0.000 0.208 244 D C 0.543 176.877 176.300 0.057 0.000 0.997 244 D CA 0.901 54.936 54.000 0.058 0.000 0.880 244 D CB 0.770 41.617 40.800 0.078 0.000 0.980 244 D HN 0.448 nan 8.370 nan 0.000 0.509 245 K N 0.429 120.857 120.400 0.047 0.000 2.562 245 K HA 0.384 4.704 4.320 -0.000 0.000 0.267 245 K C -1.918 174.681 176.600 -0.002 0.000 0.938 245 K CA -0.499 55.809 56.287 0.034 0.000 0.840 245 K CB 2.694 35.234 32.500 0.067 0.000 1.390 245 K HN -0.312 nan 8.250 nan 0.000 0.428 246 V N 3.145 123.050 119.914 -0.015 0.000 2.487 246 V HA 0.467 4.587 4.120 -0.000 0.000 0.298 246 V C -0.744 175.320 176.094 -0.050 0.000 1.028 246 V CA -0.875 61.402 62.300 -0.037 0.000 0.860 246 V CB 1.690 33.493 31.823 -0.033 0.000 0.991 246 V HN 0.498 nan 8.190 nan 0.000 0.427 247 V N 3.526 123.396 119.914 -0.072 0.000 2.409 247 V HA 0.684 4.804 4.120 -0.000 0.000 0.291 247 V C 0.700 176.746 176.094 -0.081 0.000 1.020 247 V CA -0.390 61.862 62.300 -0.080 0.000 0.848 247 V CB 1.821 33.581 31.823 -0.106 0.000 0.990 247 V HN 0.969 nan 8.190 nan 0.000 0.430 248 G N 5.547 114.305 108.800 -0.070 0.000 2.338 248 G HA2 0.632 4.592 3.960 -0.000 0.000 0.298 248 G HA3 0.632 4.592 3.960 -0.000 0.000 0.298 248 G C -0.703 174.155 174.900 -0.069 0.000 1.140 248 G CA -0.310 44.748 45.100 -0.071 0.000 0.860 248 G HN 0.440 nan 8.290 nan 0.000 0.470 249 I N 1.701 122.226 120.570 -0.075 0.000 2.509 249 I HA 0.327 4.497 4.170 -0.000 0.000 0.293 249 I C 0.911 176.999 176.117 -0.049 0.000 1.020 249 I CA -0.598 60.665 61.300 -0.062 0.000 1.088 249 I CB 1.791 39.752 38.000 -0.065 0.000 1.267 249 I HN 0.612 nan 8.210 nan 0.000 0.430 250 T N 1.200 115.734 114.554 -0.033 0.000 2.849 250 T HA 0.244 4.594 4.350 -0.000 0.000 0.284 250 T C 1.078 175.775 174.700 -0.005 0.000 1.004 250 T CA -0.529 61.561 62.100 -0.017 0.000 1.021 250 T CB 1.059 69.920 68.868 -0.012 0.000 1.013 250 T HN 0.461 nan 8.240 nan 0.000 0.527 251 N N 1.067 119.774 118.700 0.013 0.000 2.104 251 N HA -0.115 4.625 4.740 -0.000 0.000 0.190 251 N C 1.668 177.183 175.510 0.009 0.000 1.024 251 N CA 1.405 54.470 53.050 0.024 0.000 0.853 251 N CB -0.422 38.085 38.487 0.033 0.000 1.008 251 N HN 0.703 nan 8.380 nan 0.000 0.424 252 E N 1.215 121.416 120.200 0.003 0.000 2.051 252 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 252 E C 1.897 178.493 176.600 -0.007 0.000 0.991 252 E CA 0.940 57.339 56.400 -0.002 0.000 0.799 252 E CB -0.205 29.493 29.700 -0.004 0.000 0.748 252 E HN 0.498 nan 8.360 nan 0.000 0.449 253 E N 0.373 120.566 120.200 -0.012 0.000 2.077 253 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 253 E C 2.065 178.654 176.600 -0.018 0.000 0.989 253 E CA 1.023 57.413 56.400 -0.018 0.000 0.800 253 E CB -0.202 29.483 29.700 -0.025 0.000 0.746 253 E HN 0.281 nan 8.360 nan 0.000 0.452 254 A N 1.238 124.050 122.820 -0.015 0.000 1.877 254 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 254 A C 2.206 179.785 177.584 -0.009 0.000 1.186 254 A CA 1.242 53.271 52.037 -0.013 0.000 0.620 254 A CB -0.644 18.354 19.000 -0.005 0.000 0.822 254 A HN 0.133 nan 8.150 nan 0.000 0.443 255 I N 0.648 121.216 120.570 -0.004 0.000 2.142 255 I HA -0.264 3.906 4.170 -0.000 0.000 0.240 255 I C 2.937 179.049 176.117 -0.008 0.000 1.078 255 I CA 1.713 63.010 61.300 -0.004 0.000 1.343 255 I CB -0.354 37.645 38.000 -0.002 0.000 1.046 255 I HN 0.515 nan 8.210 nan 0.000 0.405 256 S N -0.322 115.373 115.700 -0.009 0.000 2.399 256 S HA -0.165 4.305 4.470 -0.000 0.000 0.231 256 S C 1.935 176.528 174.600 -0.012 0.000 1.022 256 S CA 1.751 59.945 58.200 -0.010 0.000 0.983 256 S CB -0.935 62.259 63.200 -0.010 0.000 0.803 256 S HN 0.380 nan 8.310 nan 0.000 0.480 257 T N 2.341 116.887 114.554 -0.014 0.000 2.904 257 T HA 0.228 4.578 4.350 -0.000 0.000 0.267 257 T C 2.203 176.895 174.700 -0.014 0.000 1.059 257 T CA 1.061 63.151 62.100 -0.016 0.000 1.137 257 T CB -0.651 68.204 68.868 -0.022 0.000 0.879 257 T HN 0.617 nan 8.240 nan 0.000 0.467 258 A N 2.013 124.826 122.820 -0.012 0.000 1.902 258 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 258 A C 2.385 179.963 177.584 -0.010 0.000 1.181 258 A CA 1.175 53.206 52.037 -0.010 0.000 0.623 258 A CB -0.427 18.567 19.000 -0.009 0.000 0.818 258 A HN 0.366 nan 8.150 nan 0.000 0.443 259 R N -0.743 119.751 120.500 -0.010 0.000 2.096 259 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 259 R C 2.427 178.721 176.300 -0.009 0.000 1.127 259 R CA 1.368 57.462 56.100 -0.009 0.000 0.968 259 R CB -0.300 29.994 30.300 -0.009 0.000 0.861 259 R HN 0.495 nan 8.270 nan 0.000 0.440 260 R N 0.608 121.102 120.500 -0.009 0.000 2.081 260 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 260 R C 2.402 178.698 176.300 -0.007 0.000 1.131 260 R CA 1.130 57.226 56.100 -0.008 0.000 0.960 260 R CB -0.427 29.868 30.300 -0.009 0.000 0.856 260 R HN 0.198 nan 8.270 nan 0.000 0.436 261 L N 0.290 121.508 121.223 -0.007 0.000 2.012 261 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 261 L C 2.602 179.470 176.870 -0.004 0.000 1.073 261 L CA 1.555 56.392 54.840 -0.005 0.000 0.748 261 L CB -0.311 41.745 42.059 -0.005 0.000 0.891 261 L HN 0.257 nan 8.230 nan 0.000 0.431 262 M N -1.066 118.531 119.600 -0.006 0.000 2.099 262 M HA -0.227 4.253 4.480 -0.000 0.000 0.262 262 M C 2.278 178.574 176.300 -0.006 0.000 1.067 262 M CA 1.834 57.130 55.300 -0.007 0.000 1.124 262 M CB -0.420 32.174 32.600 -0.010 0.000 1.353 262 M HN 0.225 nan 8.290 nan 0.000 0.410 263 E N 0.540 120.737 120.200 -0.006 0.000 2.112 263 E HA -0.150 4.199 4.350 -0.000 0.000 0.190 263 E C 1.505 178.103 176.600 -0.004 0.000 0.979 263 E CA 0.991 57.388 56.400 -0.006 0.000 0.814 263 E CB 0.242 29.938 29.700 -0.006 0.000 0.762 263 E HN 0.521 nan 8.360 nan 0.000 0.460 264 E N -0.607 119.591 120.200 -0.004 0.000 2.415 264 E HA -0.012 4.338 4.350 -0.000 0.000 0.197 264 E C 1.066 177.666 176.600 -0.001 0.000 1.007 264 E CA 0.309 56.708 56.400 -0.002 0.000 0.890 264 E CB 0.522 30.220 29.700 -0.003 0.000 0.891 264 E HN 0.170 nan 8.360 nan 0.000 0.496 265 E N -0.659 119.540 120.200 -0.001 0.000 2.572 265 E HA 0.109 4.459 4.350 -0.000 0.000 0.220 265 E C 0.820 177.422 176.600 0.002 0.000 0.945 265 E CA 0.434 56.836 56.400 0.002 0.000 1.070 265 E CB 1.457 31.159 29.700 0.003 0.000 1.090 265 E HN 0.238 nan 8.360 nan 0.000 0.506 266 G N 2.445 111.245 108.800 0.000 0.000 2.221 266 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.265 266 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.265 266 G C 0.143 175.044 174.900 0.002 0.000 1.041 266 G CA 0.369 45.469 45.100 0.000 0.000 0.807 266 G HN 0.240 nan 8.290 nan 0.000 0.502 267 I N 0.438 121.009 120.570 0.002 0.000 2.355 267 I HA 0.325 4.494 4.170 -0.000 0.000 0.288 267 I C 0.695 176.812 176.117 0.000 0.000 0.999 267 I CA -0.923 60.380 61.300 0.005 0.000 1.163 267 I CB 1.437 39.441 38.000 0.008 0.000 1.316 267 I HN -0.053 nan 8.210 nan 0.000 0.454 268 L N 6.868 128.090 121.223 -0.002 0.000 2.433 268 L HA 0.391 4.731 4.340 -0.000 0.000 0.284 268 L C 0.458 177.325 176.870 -0.005 0.000 1.120 268 L CA 0.026 54.860 54.840 -0.010 0.000 0.879 268 L CB 0.141 42.187 42.059 -0.021 0.000 1.232 268 L HN 0.658 nan 8.230 nan 0.000 0.454 269 A N 2.915 125.732 122.820 -0.006 0.000 2.355 269 A HA 0.803 5.123 4.320 -0.000 0.000 0.324 269 A C 0.245 177.826 177.584 -0.005 0.000 1.117 269 A CA -0.291 51.745 52.037 -0.002 0.000 0.785 269 A CB 1.350 20.349 19.000 -0.001 0.000 1.254 269 A HN 0.627 nan 8.150 nan 0.000 0.453 270 G N -0.123 108.677 108.800 0.000 0.000 2.580 270 G HA2 0.438 4.398 3.960 -0.000 0.000 0.278 270 G HA3 0.438 4.398 3.960 -0.000 0.000 0.278 270 G C 0.846 175.746 174.900 0.000 0.000 1.212 270 G CA -0.554 44.546 45.100 0.000 0.000 0.939 270 G HN 0.671 nan 8.290 nan 0.000 0.513 271 I N 0.465 121.037 120.570 0.003 0.000 2.208 271 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 271 I C 3.031 179.150 176.117 0.004 0.000 1.097 271 I CA 1.970 63.274 61.300 0.005 0.000 1.363 271 I CB -0.235 37.773 38.000 0.014 0.000 1.051 271 I HN 0.569 nan 8.210 nan 0.000 0.413 272 S N -0.366 115.338 115.700 0.007 0.000 2.447 272 S HA -0.109 4.361 4.470 -0.000 0.000 0.233 272 S C 1.998 176.587 174.600 -0.018 0.000 1.006 272 S CA 1.293 59.491 58.200 -0.004 0.000 0.957 272 S CB -0.331 62.870 63.200 0.002 0.000 0.773 272 S HN 0.333 nan 8.310 nan 0.000 0.507 273 S N 1.612 117.305 115.700 -0.011 0.000 2.387 273 S HA 0.125 4.595 4.470 -0.000 0.000 0.226 273 S C 2.112 176.699 174.600 -0.022 0.000 1.026 273 S CA 0.910 59.101 58.200 -0.015 0.000 0.972 273 S CB -0.971 62.227 63.200 -0.004 0.000 0.814 273 S HN 0.756 nan 8.310 nan 0.000 0.477 274 G N 1.434 110.224 108.800 -0.017 0.000 2.422 274 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.218 274 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.218 274 G C 1.550 176.432 174.900 -0.030 0.000 1.146 274 G CA 0.883 45.971 45.100 -0.020 0.000 0.769 274 G HN 0.552 nan 8.290 nan 0.000 0.547 275 A N 1.318 124.119 122.820 -0.032 0.000 1.877 275 A HA 0.224 4.544 4.320 -0.000 0.000 0.216 275 A C 2.842 180.388 177.584 -0.064 0.000 1.186 275 A CA 2.386 54.395 52.037 -0.046 0.000 0.620 275 A CB -0.904 18.068 19.000 -0.045 0.000 0.822 275 A HN 0.804 nan 8.150 nan 0.000 0.443 276 A N -0.719 122.060 122.820 -0.068 0.000 1.902 276 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 276 A C 2.211 179.745 177.584 -0.083 0.000 1.181 276 A CA 1.891 53.874 52.037 -0.090 0.000 0.623 276 A CB -0.893 18.051 19.000 -0.092 0.000 0.818 276 A HN 0.430 nan 8.150 nan 0.000 0.443 277 V N -0.364 119.514 119.914 -0.060 0.000 2.548 277 V HA -0.154 3.965 4.120 -0.000 0.000 0.249 277 V C 2.966 179.026 176.094 -0.058 0.000 1.055 277 V CA 1.578 63.846 62.300 -0.052 0.000 1.065 277 V CB -0.993 30.810 31.823 -0.033 0.000 0.681 277 V HN 0.609 nan 8.190 nan 0.000 0.462 278 A N 0.183 122.969 122.820 -0.057 0.000 1.933 278 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 278 A C 2.424 179.961 177.584 -0.078 0.000 1.175 278 A CA 1.870 53.872 52.037 -0.058 0.000 0.628 278 A CB -0.630 18.341 19.000 -0.050 0.000 0.814 278 A HN 0.543 nan 8.150 nan 0.000 0.444 279 A N -0.062 122.702 122.820 -0.093 0.000 1.933 279 A HA 0.162 4.482 4.320 -0.000 0.000 0.218 279 A C 2.487 179.980 177.584 -0.151 0.000 1.175 279 A CA 1.999 53.963 52.037 -0.122 0.000 0.628 279 A CB -0.957 17.965 19.000 -0.130 0.000 0.814 279 A HN 1.026 nan 8.150 nan 0.000 0.444 280 A N -0.185 122.558 122.820 -0.129 0.000 1.902 280 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 280 A C 2.170 179.680 177.584 -0.123 0.000 1.181 280 A CA 1.500 53.458 52.037 -0.131 0.000 0.623 280 A CB -0.610 18.342 19.000 -0.080 0.000 0.818 280 A HN 0.476 nan 8.150 nan 0.000 0.443 281 L N -0.656 120.513 121.223 -0.090 0.000 2.017 281 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 281 L C 2.625 179.442 176.870 -0.089 0.000 1.073 281 L CA 1.791 56.589 54.840 -0.070 0.000 0.745 281 L CB -0.480 41.549 42.059 -0.051 0.000 0.894 281 L HN 0.359 nan 8.230 nan 0.000 0.432 282 K N 0.158 120.493 120.400 -0.107 0.000 2.032 282 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 282 K C 2.094 178.593 176.600 -0.168 0.000 1.048 282 K CA 1.308 57.527 56.287 -0.114 0.000 0.927 282 K CB -0.318 32.114 32.500 -0.112 0.000 0.712 282 K HN 0.269 nan 8.250 nan 0.000 0.441 283 L N 1.067 122.117 121.223 -0.289 0.000 2.083 283 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 283 L C 2.183 178.878 176.870 -0.293 0.000 1.083 283 L CA 1.273 55.783 54.840 -0.549 0.000 0.752 283 L CB -0.437 41.035 42.059 -0.979 0.000 0.899 283 L HN 0.259 nan 8.230 nan 0.000 0.433 284 Q N -0.110 119.605 119.800 -0.142 0.000 2.515 284 Q HA -0.131 4.209 4.340 -0.000 0.000 0.212 284 Q C 1.403 177.412 176.000 0.015 0.000 0.970 284 Q CA 0.478 56.276 55.803 -0.007 0.000 0.941 284 Q CB 0.064 28.801 28.738 -0.002 0.000 0.998 284 Q HN 0.567 nan 8.270 nan 0.000 0.518 285 E N 0.698 120.892 120.200 -0.011 0.000 2.435 285 E HA -0.061 4.289 4.350 -0.000 0.000 0.195 285 E C 0.026 176.651 176.600 0.041 0.000 1.029 285 E CA 0.058 56.463 56.400 0.007 0.000 0.865 285 E CB 0.330 30.022 29.700 -0.013 0.000 0.833 285 E HN 0.140 nan 8.360 nan 0.000 0.510 286 D N 0.932 121.383 120.400 0.084 0.000 2.280 286 D HA -0.029 4.611 4.640 -0.000 0.000 0.236 286 D C 0.932 177.342 176.300 0.182 0.000 1.082 286 D CA -0.226 53.867 54.000 0.154 0.000 0.834 286 D CB 1.076 42.031 40.800 0.257 0.000 1.100 286 D HN 0.100 nan 8.370 nan 0.000 0.486 287 E N 1.813 122.076 120.200 0.106 0.000 2.219 287 E HA -0.256 4.094 4.350 -0.000 0.000 0.198 287 E C 1.126 177.759 176.600 0.056 0.000 0.998 287 E CA 1.375 57.818 56.400 0.071 0.000 0.818 287 E CB -0.161 29.562 29.700 0.039 0.000 0.741 287 E HN 0.365 nan 8.360 nan 0.000 0.477 288 S N -0.145 115.581 115.700 0.042 0.000 2.474 288 S HA -0.065 4.405 4.470 -0.000 0.000 0.235 288 S C 1.417 175.893 174.600 -0.207 0.000 0.997 288 S CA 0.477 58.614 58.200 -0.106 0.000 0.949 288 S CB -0.397 62.684 63.200 -0.199 0.000 0.766 288 S HN 0.325 nan 8.310 nan 0.000 0.517 289 F N 1.858 121.811 119.950 0.006 0.000 2.749 289 F HA 0.242 4.769 4.527 -0.000 0.000 0.300 289 F C 2.390 178.194 175.800 0.007 0.000 1.103 289 F CA 0.155 58.160 58.000 0.008 0.000 1.342 289 F CB -0.560 38.443 39.000 0.006 0.000 1.098 289 F HN 0.101 nan 8.300 nan 0.000 0.586 290 T N 0.172 114.818 114.554 0.153 0.000 2.685 290 T HA -0.278 4.072 4.350 -0.000 0.000 0.268 290 T C 1.234 175.975 174.700 0.068 0.000 1.034 290 T CA 2.050 64.207 62.100 0.095 0.000 1.149 290 T CB -0.470 68.434 68.868 0.060 0.000 0.860 290 T HN 0.335 nan 8.240 nan 0.000 0.449 291 N N 0.201 118.930 118.700 0.047 0.000 2.235 291 N HA 0.157 4.897 4.740 -0.000 0.000 0.209 291 N C -0.148 175.385 175.510 0.038 0.000 1.122 291 N CA -0.023 53.047 53.050 0.033 0.000 0.845 291 N CB 0.524 39.020 38.487 0.014 0.000 1.004 291 N HN 0.297 nan 8.380 nan 0.000 0.499 292 K N 1.009 121.449 120.400 0.067 0.000 2.144 292 K HA 0.235 4.555 4.320 -0.000 0.000 0.270 292 K C -0.536 176.116 176.600 0.086 0.000 1.005 292 K CA -0.648 55.684 56.287 0.076 0.000 0.932 292 K CB 0.741 33.306 32.500 0.109 0.000 1.021 292 K HN 0.048 nan 8.250 nan 0.000 0.462 293 N N 2.916 121.658 118.700 0.069 0.000 2.411 293 N HA 0.172 4.912 4.740 -0.000 0.000 0.259 293 N C -0.506 175.060 175.510 0.095 0.000 1.103 293 N CA 0.090 53.178 53.050 0.064 0.000 0.954 293 N CB 0.511 39.021 38.487 0.037 0.000 1.085 293 N HN 0.372 nan 8.380 nan 0.000 0.485 294 I N 2.139 122.763 120.570 0.091 0.000 2.339 294 I HA 0.219 4.389 4.170 -0.000 0.000 0.290 294 I C -0.103 176.072 176.117 0.096 0.000 0.994 294 I CA -0.875 60.486 61.300 0.101 0.000 1.191 294 I CB 1.470 39.512 38.000 0.069 0.000 1.343 294 I HN -0.030 nan 8.210 nan 0.000 0.458 295 V N 7.722 127.725 119.914 0.149 0.000 2.394 295 V HA 0.373 4.493 4.120 -0.000 0.000 0.282 295 V C -0.013 176.174 176.094 0.155 0.000 1.031 295 V CA -0.495 61.911 62.300 0.177 0.000 0.881 295 V CB 1.900 33.878 31.823 0.259 0.000 0.982 295 V HN 0.397 nan 8.190 nan 0.000 0.451 296 V N 5.969 125.931 119.914 0.080 0.000 2.540 296 V HA 0.484 4.604 4.120 -0.000 0.000 0.302 296 V C -0.155 175.951 176.094 0.020 0.000 1.035 296 V CA -0.753 61.538 62.300 -0.014 0.000 0.873 296 V CB 2.007 33.807 31.823 -0.037 0.000 0.992 296 V HN 0.561 nan 8.190 nan 0.000 0.428 297 I N 5.291 125.845 120.570 -0.027 0.000 2.441 297 I HA 0.272 4.442 4.170 -0.000 0.000 0.287 297 I C -0.003 176.113 176.117 -0.003 0.000 1.049 297 I CA -0.024 61.294 61.300 0.029 0.000 1.381 297 I CB 1.058 39.072 38.000 0.023 0.000 1.409 297 I HN 0.423 nan 8.210 nan 0.000 0.523 298 L N 8.675 129.910 121.223 0.021 0.000 2.313 298 L HA 0.258 4.598 4.340 -0.000 0.000 0.273 298 L C -1.564 175.320 176.870 0.024 0.000 1.028 298 L CA -1.425 53.423 54.840 0.013 0.000 0.871 298 L CB 1.242 43.313 42.059 0.019 0.000 1.242 298 L HN 0.303 nan 8.230 nan 0.000 0.434 299 P HA -0.137 nan 4.420 nan 0.000 0.216 299 P C 0.323 177.646 177.300 0.038 0.000 1.150 299 P CA 1.013 64.128 63.100 0.025 0.000 0.843 299 P CB 0.319 32.025 31.700 0.010 0.000 0.787 300 S N -4.038 111.684 115.700 0.036 0.000 2.672 300 S HA 0.369 4.839 4.470 -0.000 0.000 0.271 300 S C 0.789 175.414 174.600 0.041 0.000 1.171 300 S CA 0.042 58.272 58.200 0.051 0.000 0.817 300 S CB 0.911 64.140 63.200 0.049 0.000 1.150 300 S HN -0.000 nan 8.310 nan 0.000 0.478 301 S N -0.442 115.285 115.700 0.044 0.000 2.486 301 S HA 0.429 4.898 4.470 -0.000 0.000 0.220 301 S C 1.571 176.161 174.600 -0.016 0.000 1.011 301 S CA 0.603 58.808 58.200 0.008 0.000 0.921 301 S CB -0.705 62.483 63.200 -0.021 0.000 0.785 301 S HN 2.580 nan 8.310 nan 0.000 0.517 302 G N 1.849 110.643 108.800 -0.009 0.000 2.198 302 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.257 302 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.257 302 G C -0.045 174.831 174.900 -0.040 0.000 1.042 302 G CA 0.531 45.621 45.100 -0.017 0.000 0.791 302 G HN 0.854 nan 8.290 nan 0.000 0.502 303 E N -0.914 119.246 120.200 -0.067 0.000 3.319 303 E HA 0.827 5.177 4.350 -0.000 0.000 0.355 303 E C 0.959 177.511 176.600 -0.080 0.000 0.486 303 E CA -0.523 55.816 56.400 -0.102 0.000 2.305 303 E CB 0.496 30.077 29.700 -0.199 0.000 2.119 303 E HN 0.573 nan 8.360 nan 0.000 0.464 304 R N 0.000 120.433 120.500 -0.112 0.000 2.786 304 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 304 R CA 0.000 56.059 56.100 -0.068 0.000 0.921 304 R CB 0.000 30.287 30.300 -0.021 0.000 0.687 304 R HN 0.000 nan 8.270 nan 0.000 0.535