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 3c3d_1_B DATA FIRST_RESID 2 DATA SEQUENCE IIFSGGTGTP KLLDGLKEIL PEEELTVVVN TAEDLWVSGN LISPDLDTVL DATA SEQUENCE YLFSDQIDRK RWWGIENDTF GTYERXKELG IEEGLKLGDR DRATHIIRSN DATA SEQUENCE IIRDGASLTD STVKLSSLFG IKANILPXSD DPVSTYIETA EGIXHFQDFW DATA SEQUENCE IGKRGEPDVR GVDIRGVSEA SISPKVLEAF EKEENILIGP SNPITSIGPI DATA SEQUENCE ISLPGXRELL KKKKVVAVSP IIGNAPVSGP AGKLXPACGI EVSSXGVAEY DATA SEQUENCE YQDFLDVFVF DERDRADEFA FERLGCHASR ADTLXTSTEK SKELAEIVVQ DATA SEQUENCE AFLEH 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.064 176.117 -0.089 0.000 1.063 2 I CA 0.000 61.211 61.300 -0.148 0.000 1.566 2 I CB 0.000 37.847 38.000 -0.255 0.000 1.214 3 I N 5.722 126.324 120.570 0.053 0.000 2.436 3 I HA 0.412 4.582 4.170 -0.001 0.000 0.289 3 I C -0.694 175.618 176.117 0.325 0.000 1.010 3 I CA -0.304 61.067 61.300 0.119 0.000 1.098 3 I CB 1.184 39.255 38.000 0.119 0.000 1.266 3 I HN 0.178 nan 8.210 nan 0.000 0.434 4 F N 4.395 124.377 119.950 0.054 0.000 2.421 4 F HA 0.445 4.971 4.527 -0.001 0.000 0.358 4 F C 0.805 176.640 175.800 0.058 0.000 1.115 4 F CA -0.543 57.491 58.000 0.057 0.000 1.160 4 F CB 1.089 40.121 39.000 0.053 0.000 1.123 4 F HN 0.353 nan 8.300 nan 0.000 0.508 5 S N 2.123 117.943 115.700 0.200 0.000 2.513 5 S HA 0.933 5.402 4.470 -0.001 0.000 0.299 5 S C -0.286 174.361 174.600 0.078 0.000 1.087 5 S CA -0.245 58.038 58.200 0.138 0.000 1.012 5 S CB 1.595 64.880 63.200 0.142 0.000 1.044 5 S HN 0.964 nan 8.310 nan 0.000 0.485 6 G N 1.109 109.950 108.800 0.068 0.000 2.601 6 G HA2 0.617 4.577 3.960 -0.001 0.000 0.291 6 G HA3 0.617 4.577 3.960 -0.001 0.000 0.291 6 G C 0.110 175.024 174.900 0.023 0.000 1.456 6 G CA 0.257 45.371 45.100 0.023 0.000 0.804 6 G HN 1.673 nan 8.290 nan 0.000 0.499 7 G N -0.500 108.298 108.800 -0.003 0.000 2.601 7 G HA2 0.117 4.077 3.960 -0.001 0.000 0.261 7 G HA3 0.117 4.077 3.960 -0.001 0.000 0.261 7 G C 1.190 176.133 174.900 0.071 0.000 1.289 7 G CA 1.175 46.278 45.100 0.005 0.000 0.920 7 G HN 2.188 nan 8.290 nan 0.000 0.571 8 T N -2.375 112.215 114.554 0.061 0.000 3.014 8 T HA 0.409 4.758 4.350 -0.001 0.000 0.250 8 T C 2.392 177.044 174.700 -0.081 0.000 1.060 8 T CA 1.270 63.407 62.100 0.062 0.000 1.040 8 T CB 0.268 69.201 68.868 0.108 0.000 0.971 8 T HN 1.727 nan 8.240 nan 0.000 0.497 9 G N 2.181 110.948 108.800 -0.056 0.000 2.453 9 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.215 9 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.215 9 G C 1.627 176.480 174.900 -0.078 0.000 1.201 9 G CA 1.517 46.566 45.100 -0.085 0.000 0.784 9 G HN 0.491 nan 8.290 nan 0.000 0.545 10 T N 2.336 116.887 114.554 -0.004 0.000 2.720 10 T HA -0.072 4.278 4.350 -0.001 0.000 0.268 10 T C 0.171 174.889 174.700 0.030 0.000 1.037 10 T CA 1.594 63.712 62.100 0.031 0.000 1.144 10 T CB -0.915 68.004 68.868 0.085 0.000 0.864 10 T HN 0.324 nan 8.240 nan 0.000 0.444 11 P HA -0.047 nan 4.420 nan 0.000 0.220 11 P C 1.183 178.461 177.300 -0.035 0.000 1.148 11 P CA 1.186 64.357 63.100 0.118 0.000 0.803 11 P CB -0.009 31.851 31.700 0.267 0.000 0.782 12 K N -0.801 119.393 120.400 -0.343 0.000 2.097 12 K HA -0.097 4.223 4.320 -0.001 0.000 0.205 12 K C 2.107 178.583 176.600 -0.208 0.000 1.050 12 K CA 0.762 56.707 56.287 -0.569 0.000 0.938 12 K CB -0.563 31.511 32.500 -0.710 0.000 0.718 12 K HN 0.057 nan 8.250 nan 0.000 0.442 13 L N 1.184 122.337 121.223 -0.117 0.000 2.072 13 L HA -0.064 4.276 4.340 -0.001 0.000 0.205 13 L C 1.749 178.617 176.870 -0.004 0.000 1.079 13 L CA 1.410 56.222 54.840 -0.048 0.000 0.752 13 L CB -0.309 41.737 42.059 -0.022 0.000 0.906 13 L HN 0.094 nan 8.230 nan 0.000 0.436 14 L N -0.191 121.048 121.223 0.027 0.000 2.187 14 L HA -0.232 4.107 4.340 -0.001 0.000 0.213 14 L C 2.199 179.045 176.870 -0.039 0.000 1.100 14 L CA 1.445 56.316 54.840 0.052 0.000 0.765 14 L CB -0.725 41.416 42.059 0.136 0.000 0.904 14 L HN 0.388 nan 8.230 nan 0.000 0.437 15 D N -0.024 120.367 120.400 -0.014 0.000 2.178 15 D HA -0.149 4.491 4.640 -0.001 0.000 0.201 15 D C 2.056 178.348 176.300 -0.013 0.000 0.980 15 D CA 1.448 55.451 54.000 0.004 0.000 0.842 15 D CB 0.048 40.958 40.800 0.184 0.000 0.948 15 D HN 0.232 nan 8.370 nan 0.000 0.472 16 G N -0.225 108.572 108.800 -0.005 0.000 2.459 16 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.213 16 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.213 16 G C 1.732 176.635 174.900 0.005 0.000 1.155 16 G CA -0.016 45.083 45.100 -0.002 0.000 0.811 16 G HN 0.313 nan 8.290 nan 0.000 0.534 17 L N 1.018 122.251 121.223 0.017 0.000 2.079 17 L HA -0.082 4.258 4.340 -0.001 0.000 0.210 17 L C 2.911 179.811 176.870 0.049 0.000 1.081 17 L CA 1.711 56.576 54.840 0.040 0.000 0.752 17 L CB -0.142 41.959 42.059 0.069 0.000 0.896 17 L HN 0.389 nan 8.230 nan 0.000 0.433 18 K N -1.123 119.296 120.400 0.031 0.000 2.555 18 K HA -0.100 4.219 4.320 -0.001 0.000 0.193 18 K C 0.994 177.612 176.600 0.029 0.000 1.032 18 K CA 0.782 57.099 56.287 0.051 0.000 1.004 18 K CB 0.105 32.571 32.500 -0.057 0.000 0.804 18 K HN 0.233 nan 8.250 nan 0.000 0.496 19 E N 0.946 121.155 120.200 0.015 0.000 2.481 19 E HA 0.088 4.438 4.350 -0.001 0.000 0.198 19 E C 1.499 178.109 176.600 0.016 0.000 1.027 19 E CA 0.315 56.722 56.400 0.012 0.000 0.900 19 E CB 0.528 30.230 29.700 0.003 0.000 0.993 19 E HN 0.676 nan 8.360 nan 0.000 0.482 20 I N -3.576 117.007 120.570 0.021 0.000 4.338 20 I HA 0.318 4.487 4.170 -0.001 0.000 0.329 20 I C 0.021 176.150 176.117 0.020 0.000 1.378 20 I CA -0.055 61.256 61.300 0.018 0.000 1.170 20 I CB 0.631 38.641 38.000 0.016 0.000 1.206 20 I HN -0.220 nan 8.210 nan 0.000 0.432 21 L N 2.572 123.812 121.223 0.029 0.000 2.393 21 L HA 0.617 4.957 4.340 -0.001 0.000 0.260 21 L C -2.523 174.368 176.870 0.036 0.000 1.002 21 L CA -1.812 53.042 54.840 0.024 0.000 0.818 21 L CB 2.531 44.600 42.059 0.018 0.000 1.369 21 L HN -0.128 nan 8.230 nan 0.000 0.412 22 P HA 0.036 nan 4.420 nan 0.000 0.271 22 P C 0.143 177.471 177.300 0.046 0.000 1.226 22 P CA 0.047 63.165 63.100 0.030 0.000 0.765 22 P CB 1.142 32.849 31.700 0.013 0.000 0.835 23 E N 2.101 122.346 120.200 0.075 0.000 2.097 23 E HA -0.262 4.087 4.350 -0.001 0.000 0.196 23 E C 1.151 177.773 176.600 0.036 0.000 1.000 23 E CA 1.672 58.136 56.400 0.108 0.000 0.804 23 E CB 0.140 29.927 29.700 0.145 0.000 0.740 23 E HN 0.508 nan 8.360 nan 0.000 0.454 24 E N 0.568 120.777 120.200 0.015 0.000 2.160 24 E HA -0.185 4.165 4.350 -0.001 0.000 0.195 24 E C 1.619 178.203 176.600 -0.028 0.000 0.991 24 E CA 0.994 57.386 56.400 -0.013 0.000 0.810 24 E CB -0.054 29.642 29.700 -0.008 0.000 0.742 24 E HN 0.207 nan 8.360 nan 0.000 0.466 25 E N 0.092 120.279 120.200 -0.021 0.000 2.502 25 E HA 0.047 4.397 4.350 -0.001 0.000 0.194 25 E C 0.023 176.594 176.600 -0.048 0.000 1.062 25 E CA 0.177 56.554 56.400 -0.039 0.000 0.867 25 E CB 0.068 29.744 29.700 -0.039 0.000 0.888 25 E HN 0.328 nan 8.360 nan 0.000 0.510 26 L N 1.555 122.758 121.223 -0.034 0.000 2.261 26 L HA 0.209 4.549 4.340 -0.001 0.000 0.289 26 L C -0.007 176.814 176.870 -0.082 0.000 1.059 26 L CA -0.068 54.752 54.840 -0.034 0.000 0.816 26 L CB 0.933 43.017 42.059 0.042 0.000 1.191 26 L HN -0.263 nan 8.230 nan 0.000 0.431 27 T N 3.096 117.613 114.554 -0.063 0.000 2.770 27 T HA 0.357 4.707 4.350 -0.001 0.000 0.297 27 T C -0.009 174.688 174.700 -0.006 0.000 0.997 27 T CA -0.345 61.724 62.100 -0.052 0.000 0.949 27 T CB 1.321 70.166 68.868 -0.038 0.000 0.941 27 T HN 0.151 nan 8.240 nan 0.000 0.457 28 V N 4.771 124.674 119.914 -0.019 0.000 2.350 28 V HA 0.322 4.441 4.120 -0.001 0.000 0.276 28 V C 0.215 176.348 176.094 0.064 0.000 1.028 28 V CA -0.816 61.513 62.300 0.049 0.000 0.860 28 V CB 1.320 33.165 31.823 0.036 0.000 0.990 28 V HN 0.633 nan 8.190 nan 0.000 0.453 29 V N 6.465 126.460 119.914 0.135 0.000 2.348 29 V HA 0.316 4.435 4.120 -0.001 0.000 0.270 29 V C 0.173 176.267 176.094 0.001 0.000 1.037 29 V CA -0.311 62.030 62.300 0.067 0.000 0.872 29 V CB 1.425 33.309 31.823 0.103 0.000 1.002 29 V HN 0.638 nan 8.190 nan 0.000 0.464 30 V N 4.320 124.217 119.914 -0.028 0.000 2.532 30 V HA 0.345 4.464 4.120 -0.001 0.000 0.295 30 V C 0.356 176.403 176.094 -0.077 0.000 1.041 30 V CA -0.871 61.410 62.300 -0.032 0.000 0.926 30 V CB 1.897 33.714 31.823 -0.011 0.000 0.992 30 V HN 0.923 nan 8.190 nan 0.000 0.457 31 N N 2.255 120.911 118.700 -0.074 0.000 2.513 31 N HA 0.105 4.845 4.740 -0.001 0.000 0.268 31 N C 0.725 176.187 175.510 -0.080 0.000 1.180 31 N CA 0.653 53.648 53.050 -0.092 0.000 0.948 31 N CB 1.246 39.680 38.487 -0.089 0.000 1.083 31 N HN 0.855 nan 8.380 nan 0.000 0.455 32 T N -0.437 114.069 114.554 -0.079 0.000 3.091 32 T HA 0.323 4.672 4.350 -0.001 0.000 0.277 32 T C 1.165 175.833 174.700 -0.052 0.000 0.996 32 T CA 0.061 62.121 62.100 -0.066 0.000 0.897 32 T CB -0.047 68.786 68.868 -0.058 0.000 1.109 32 T HN 0.426 nan 8.240 nan 0.000 0.534 33 A N 1.635 124.415 122.820 -0.066 0.000 2.248 33 A HA 0.088 4.408 4.320 -0.001 0.000 0.210 33 A C 1.929 179.484 177.584 -0.048 0.000 1.174 33 A CA 0.520 52.525 52.037 -0.054 0.000 0.750 33 A CB -0.279 18.670 19.000 -0.085 0.000 0.780 33 A HN 0.487 nan 8.150 nan 0.000 0.478 34 E N 0.255 120.425 120.200 -0.049 0.000 2.526 34 E HA 0.044 4.393 4.350 -0.001 0.000 0.208 34 E C -0.843 175.793 176.600 0.059 0.000 0.997 34 E CA -0.200 56.209 56.400 0.016 0.000 0.961 34 E CB 0.031 29.693 29.700 -0.062 0.000 1.030 34 E HN 0.473 nan 8.360 nan 0.000 0.483 35 D N 1.393 121.787 120.400 -0.009 0.000 2.458 35 D HA 0.166 4.806 4.640 -0.001 0.000 0.243 35 D C -0.087 176.162 176.300 -0.085 0.000 1.146 35 D CA 0.689 54.641 54.000 -0.079 0.000 0.877 35 D CB 0.770 41.506 40.800 -0.106 0.000 1.176 35 D HN -0.024 nan 8.370 nan 0.000 0.461 36 L N 1.993 123.119 121.223 -0.161 0.000 2.455 36 L HA 0.378 4.717 4.340 -0.001 0.000 0.264 36 L C -0.964 175.807 176.870 -0.166 0.000 0.968 36 L CA -1.045 53.715 54.840 -0.134 0.000 0.827 36 L CB 1.804 43.767 42.059 -0.160 0.000 1.317 36 L HN 0.368 nan 8.230 nan 0.000 0.407 37 W N 3.326 124.575 121.300 -0.085 0.000 2.311 37 W HA 0.508 5.168 4.660 -0.000 0.000 0.310 37 W C -0.438 176.051 176.519 -0.049 0.000 1.274 37 W CA -0.154 57.156 57.345 -0.059 0.000 1.215 37 W CB 1.166 30.606 29.460 -0.033 0.000 1.227 37 W HN -0.008 nan 8.180 nan 0.000 0.523 38 V N 3.514 123.503 119.914 0.125 0.000 2.623 38 V HA 0.244 4.364 4.120 -0.001 0.000 0.304 38 V C 0.135 176.311 176.094 0.136 0.000 1.054 38 V CA -1.426 60.935 62.300 0.101 0.000 0.882 38 V CB 1.527 33.373 31.823 0.039 0.000 1.002 38 V HN 0.629 nan 8.190 nan 0.000 0.424 39 S N 3.401 119.184 115.700 0.138 0.000 3.682 39 S HA -0.186 4.284 4.470 -0.001 0.000 0.354 39 S C 1.398 176.094 174.600 0.159 0.000 1.034 39 S CA 1.510 59.791 58.200 0.136 0.000 1.084 39 S CB -1.300 61.984 63.200 0.139 0.000 0.903 39 S HN 2.397 nan 8.310 nan 0.000 0.470 40 G N -0.101 108.816 108.800 0.195 0.000 2.179 40 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.260 40 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.260 40 G C -0.284 174.842 174.900 0.376 0.000 0.977 40 G CA 0.268 45.509 45.100 0.235 0.000 0.641 40 G HN 0.657 nan 8.290 nan 0.000 0.533 41 N N -0.468 118.425 118.700 0.321 0.000 2.229 41 N HA 0.498 5.238 4.740 -0.001 0.000 0.298 41 N C -0.881 174.501 175.510 -0.214 0.000 1.114 41 N CA -0.726 52.433 53.050 0.182 0.000 0.776 41 N CB 2.022 40.601 38.487 0.153 0.000 1.501 41 N HN 0.187 nan 8.380 nan 0.000 0.474 42 L N 2.193 122.918 121.223 -0.830 0.000 2.410 42 L HA 0.366 4.705 4.340 -0.001 0.000 0.273 42 L C -0.484 175.969 176.870 -0.693 0.000 1.144 42 L CA 0.385 54.500 54.840 -1.209 0.000 0.863 42 L CB -0.188 40.955 42.059 -1.527 0.000 1.140 42 L HN 0.431 nan 8.230 nan 0.000 0.463 43 I N 4.648 124.836 120.570 -0.636 0.000 2.355 43 I HA 0.244 4.414 4.170 -0.001 0.000 0.288 43 I C -0.075 175.840 176.117 -0.338 0.000 0.999 43 I CA -0.249 60.688 61.300 -0.604 0.000 1.163 43 I CB 1.244 38.904 38.000 -0.566 0.000 1.316 43 I HN 0.554 nan 8.210 nan 0.000 0.454 44 S N 8.597 124.160 115.700 -0.230 0.000 2.328 44 S HA 0.235 4.705 4.470 -0.001 0.000 0.204 44 S C -1.435 173.124 174.600 -0.069 0.000 1.475 44 S CA -1.147 56.969 58.200 -0.139 0.000 1.148 44 S CB 0.715 63.838 63.200 -0.128 0.000 1.077 44 S HN 0.521 nan 8.310 nan 0.000 0.479 45 P HA -0.186 nan 4.420 nan 0.000 0.215 45 P C 0.642 177.971 177.300 0.048 0.000 1.157 45 P CA 1.448 64.565 63.100 0.028 0.000 0.874 45 P CB 0.200 31.913 31.700 0.022 0.000 0.790 46 D N -0.420 119.990 120.400 0.017 0.000 2.178 46 D HA -0.046 4.593 4.640 -0.001 0.000 0.202 46 D C 2.267 178.583 176.300 0.027 0.000 0.974 46 D CA 0.650 54.670 54.000 0.033 0.000 0.841 46 D CB -0.442 40.358 40.800 -0.001 0.000 0.953 46 D HN 0.217 nan 8.370 nan 0.000 0.478 47 L N 0.875 122.089 121.223 -0.015 0.000 2.072 47 L HA -0.151 4.189 4.340 -0.001 0.000 0.205 47 L C 1.811 178.643 176.870 -0.064 0.000 1.079 47 L CA 1.091 55.911 54.840 -0.033 0.000 0.752 47 L CB 0.011 42.033 42.059 -0.063 0.000 0.906 47 L HN -0.145 nan 8.230 nan 0.000 0.436 48 D N -1.072 119.260 120.400 -0.113 0.000 2.144 48 D HA -0.145 4.495 4.640 -0.001 0.000 0.200 48 D C 2.088 178.164 176.300 -0.374 0.000 0.978 48 D CA 1.353 55.141 54.000 -0.354 0.000 0.833 48 D CB -0.192 40.440 40.800 -0.281 0.000 0.961 48 D HN 0.217 nan 8.370 nan 0.000 0.470 49 T N 0.434 114.985 114.554 -0.005 0.000 2.746 49 T HA -0.093 4.257 4.350 -0.001 0.000 0.267 49 T C 2.192 177.010 174.700 0.196 0.000 1.039 49 T CA 0.720 62.932 62.100 0.187 0.000 1.142 49 T CB -0.226 68.806 68.868 0.274 0.000 0.866 49 T HN -0.015 nan 8.240 nan 0.000 0.444 50 V N 1.200 121.217 119.914 0.172 0.000 2.379 50 V HA -0.054 4.066 4.120 -0.001 0.000 0.245 50 V C 2.449 178.742 176.094 0.333 0.000 1.044 50 V CA 1.268 63.743 62.300 0.291 0.000 1.036 50 V CB -0.584 31.387 31.823 0.247 0.000 0.664 50 V HN 0.422 nan 8.190 nan 0.000 0.453 51 L N -1.292 120.019 121.223 0.147 0.000 2.083 51 L HA -0.216 4.123 4.340 -0.001 0.000 0.209 51 L C 2.429 179.493 176.870 0.323 0.000 1.083 51 L CA 1.980 56.951 54.840 0.218 0.000 0.752 51 L CB -0.564 41.569 42.059 0.123 0.000 0.899 51 L HN 0.365 nan 8.230 nan 0.000 0.433 52 Y N -1.492 118.932 120.300 0.206 0.000 2.263 52 Y HA -0.215 4.334 4.550 -0.000 0.000 0.292 52 Y C 2.494 178.401 175.900 0.012 0.000 1.130 52 Y CA -0.076 58.050 58.100 0.043 0.000 1.179 52 Y CB 0.105 38.573 38.460 0.014 0.000 0.998 52 Y HN 0.142 nan 8.280 nan 0.000 0.532 53 L N -0.204 121.151 121.223 0.219 0.000 2.017 53 L HA -0.236 4.104 4.340 -0.001 0.000 0.208 53 L C 1.665 178.524 176.870 -0.018 0.000 1.073 53 L CA 2.139 57.015 54.840 0.060 0.000 0.745 53 L CB -0.826 41.297 42.059 0.105 0.000 0.894 53 L HN 0.195 nan 8.230 nan 0.000 0.432 54 F N 0.450 120.465 119.950 0.109 0.000 2.699 54 F HA -0.068 4.459 4.527 -0.000 0.000 0.298 54 F C 2.243 178.087 175.800 0.074 0.000 1.154 54 F CA 0.907 58.961 58.000 0.090 0.000 1.457 54 F CB -0.198 38.860 39.000 0.097 0.000 1.106 54 F HN 0.288 nan 8.300 nan 0.000 0.585 55 S N -2.262 113.551 115.700 0.188 0.000 2.663 55 S HA 0.097 4.567 4.470 -0.001 0.000 0.243 55 S C 0.054 174.637 174.600 -0.028 0.000 1.009 55 S CA -0.388 57.858 58.200 0.077 0.000 0.988 55 S CB -0.299 62.904 63.200 0.005 0.000 0.896 55 S HN 0.323 nan 8.310 nan 0.000 0.502 56 D N 2.203 122.584 120.400 -0.032 0.000 2.708 56 D HA -0.177 4.463 4.640 -0.001 0.000 0.236 56 D C 0.604 176.824 176.300 -0.135 0.000 1.146 56 D CA 1.311 55.260 54.000 -0.086 0.000 0.662 56 D CB -1.187 39.571 40.800 -0.070 0.000 1.059 56 D HN 0.929 nan 8.370 nan 0.000 0.428 57 Q N -1.122 118.586 119.800 -0.154 0.000 2.113 57 Q HA 0.224 4.564 4.340 -0.001 0.000 0.225 57 Q C 0.785 176.618 176.000 -0.279 0.000 0.786 57 Q CA -0.586 55.072 55.803 -0.241 0.000 0.989 57 Q CB 0.536 29.075 28.738 -0.331 0.000 1.174 57 Q HN 0.313 nan 8.270 nan 0.000 0.470 58 I N 2.912 123.364 120.570 -0.197 0.000 2.813 58 I HA -0.022 4.147 4.170 -0.001 0.000 0.287 58 I C -0.286 175.609 176.117 -0.369 0.000 1.196 58 I CA 0.226 61.394 61.300 -0.219 0.000 1.421 58 I CB 0.836 38.686 38.000 -0.250 0.000 1.365 58 I HN 0.099 nan 8.210 nan 0.000 0.591 59 D N 6.066 126.236 120.400 -0.384 0.000 2.393 59 D HA 0.171 4.811 4.640 -0.001 0.000 0.232 59 D C 0.630 176.570 176.300 -0.600 0.000 1.192 59 D CA -0.055 53.686 54.000 -0.432 0.000 0.882 59 D CB 0.369 40.909 40.800 -0.434 0.000 1.038 59 D HN 0.488 nan 8.370 nan 0.000 0.499 60 R N 2.824 122.944 120.500 -0.632 0.000 2.369 60 R HA -0.021 4.318 4.340 -0.001 0.000 0.200 60 R C 1.570 177.649 176.300 -0.368 0.000 1.046 60 R CA 0.508 56.119 56.100 -0.814 0.000 1.057 60 R CB 0.259 30.260 30.300 -0.498 0.000 0.888 60 R HN 0.352 nan 8.270 nan 0.000 0.474 61 K N 0.120 120.351 120.400 -0.282 0.000 2.214 61 K HA 0.022 4.342 4.320 -0.001 0.000 0.201 61 K C 1.334 177.907 176.600 -0.046 0.000 1.049 61 K CA 0.658 56.878 56.287 -0.111 0.000 0.978 61 K CB 0.429 32.843 32.500 -0.143 0.000 0.842 61 K HN -0.088 nan 8.250 nan 0.000 0.474 62 R N -1.476 118.892 120.500 -0.220 0.000 2.335 62 R HA 0.128 4.467 4.340 -0.001 0.000 0.210 62 R C -0.745 175.592 176.300 0.062 0.000 0.892 62 R CA 0.172 56.165 56.100 -0.178 0.000 1.048 62 R CB 0.132 29.983 30.300 -0.750 0.000 1.067 62 R HN 0.205 nan 8.270 nan 0.000 0.524 63 W N 1.138 122.341 121.300 -0.160 0.000 4.949 63 W HA -0.206 4.454 4.660 -0.000 0.000 0.380 63 W C -0.623 176.014 176.519 0.197 0.000 1.446 63 W CA 0.875 58.233 57.345 0.022 0.000 0.869 63 W CB -1.166 28.348 29.460 0.089 0.000 2.591 63 W HN 0.344 nan 8.180 nan 0.000 1.398 64 W N -0.968 120.445 121.300 0.187 0.000 3.464 64 W HA 0.549 5.208 4.660 -0.000 0.000 0.292 64 W C 0.315 176.931 176.519 0.162 0.000 1.262 64 W CA -1.240 56.232 57.345 0.213 0.000 1.202 64 W CB 0.452 30.047 29.460 0.225 0.000 1.334 64 W HN 0.826 nan 8.180 nan 0.000 0.561 65 G N 1.288 110.487 108.800 0.664 0.000 2.828 65 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.463 65 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.463 65 G C -1.244 173.605 174.900 -0.085 0.000 1.394 65 G CA -0.401 44.938 45.100 0.399 0.000 0.862 65 G HN 0.891 nan 8.290 nan 0.000 0.540 66 I N 0.641 121.032 120.570 -0.299 0.000 2.428 66 I HA 0.288 4.457 4.170 -0.001 0.000 0.296 66 I C 1.008 176.933 176.117 -0.321 0.000 0.985 66 I CA -0.529 60.487 61.300 -0.473 0.000 1.260 66 I CB 1.620 39.268 38.000 -0.586 0.000 1.389 66 I HN 0.708 nan 8.210 nan 0.000 0.484 67 E N 7.438 127.453 120.200 -0.309 0.000 2.465 67 E HA -0.099 4.251 4.350 -0.001 0.000 0.260 67 E C 0.122 176.604 176.600 -0.196 0.000 0.980 67 E CA -0.099 56.155 56.400 -0.244 0.000 0.927 67 E CB 0.367 29.928 29.700 -0.230 0.000 0.934 67 E HN 0.774 nan 8.360 nan 0.000 0.459 68 N N 3.378 121.993 118.700 -0.143 0.000 2.689 68 N HA -0.271 4.469 4.740 -0.001 0.000 0.263 68 N C -1.038 174.398 175.510 -0.122 0.000 0.987 68 N CA 0.953 53.947 53.050 -0.094 0.000 0.782 68 N CB -1.121 37.315 38.487 -0.085 0.000 0.903 68 N HN 0.426 nan 8.380 nan 0.000 0.547 69 D N 0.481 120.783 120.400 -0.163 0.000 2.312 69 D HA 0.419 5.058 4.640 -0.001 0.000 0.248 69 D C 0.400 176.468 176.300 -0.387 0.000 1.086 69 D CA 0.118 53.929 54.000 -0.316 0.000 0.948 69 D CB 1.309 41.841 40.800 -0.448 0.000 1.162 69 D HN 0.452 nan 8.370 nan 0.000 0.446 70 T N -0.842 113.463 114.554 -0.415 0.000 2.881 70 T HA 0.496 4.845 4.350 -0.001 0.000 0.278 70 T C 0.211 174.554 174.700 -0.594 0.000 0.982 70 T CA -0.550 61.383 62.100 -0.277 0.000 0.989 70 T CB 0.632 69.432 68.868 -0.112 0.000 1.058 70 T HN 0.282 nan 8.240 nan 0.000 0.529 71 F N -0.305 119.675 119.950 0.050 0.000 2.677 71 F HA 0.450 4.976 4.527 -0.001 0.000 0.388 71 F C 1.738 177.617 175.800 0.131 0.000 1.400 71 F CA -1.187 56.878 58.000 0.109 0.000 1.162 71 F CB 0.053 39.142 39.000 0.148 0.000 1.135 71 F HN 0.848 nan 8.300 nan 0.000 0.516 72 G N 0.386 109.286 108.800 0.166 0.000 2.491 72 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.218 72 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.218 72 G C 1.678 176.661 174.900 0.138 0.000 1.180 72 G CA 1.898 47.075 45.100 0.128 0.000 0.774 72 G HN 0.327 nan 8.290 nan 0.000 0.562 73 T N -0.316 114.321 114.554 0.140 0.000 2.777 73 T HA -0.143 4.207 4.350 -0.001 0.000 0.266 73 T C 1.995 176.798 174.700 0.172 0.000 1.040 73 T CA 1.333 63.513 62.100 0.133 0.000 1.141 73 T CB -0.348 68.595 68.868 0.124 0.000 0.868 73 T HN 0.335 nan 8.240 nan 0.000 0.444 74 Y N 1.968 122.357 120.300 0.149 0.000 2.165 74 Y HA -0.161 4.388 4.550 -0.001 0.000 0.286 74 Y C 2.290 178.260 175.900 0.118 0.000 1.155 74 Y CA 1.511 59.709 58.100 0.164 0.000 1.164 74 Y CB -0.214 38.414 38.460 0.279 0.000 0.978 74 Y HN 0.301 nan 8.280 nan 0.000 0.513 75 E N -0.156 120.140 120.200 0.159 0.000 2.072 75 E HA -0.161 4.188 4.350 -0.001 0.000 0.191 75 E C 1.260 177.843 176.600 -0.030 0.000 0.985 75 E CA 0.504 56.928 56.400 0.039 0.000 0.801 75 E CB -0.164 29.615 29.700 0.132 0.000 0.750 75 E HN 0.120 nan 8.360 nan 0.000 0.452 79 E N 0.803 120.956 120.200 -0.080 0.000 2.204 79 E HA -0.117 4.233 4.350 -0.001 0.000 0.194 79 E C 0.851 177.430 176.600 -0.036 0.000 0.989 79 E CA 0.939 57.313 56.400 -0.044 0.000 0.824 79 E CB 0.192 29.876 29.700 -0.026 0.000 0.756 79 E HN 0.089 nan 8.360 nan 0.000 0.477 80 L N -0.632 120.567 121.223 -0.040 0.000 2.591 80 L HA 0.186 4.526 4.340 -0.001 0.000 0.228 80 L C 1.283 178.135 176.870 -0.030 0.000 1.133 80 L CA 0.899 55.722 54.840 -0.028 0.000 0.880 80 L CB 0.029 42.075 42.059 -0.022 0.000 1.033 80 L HN 0.209 nan 8.230 nan 0.000 0.450 81 G N -0.235 108.538 108.800 -0.044 0.000 2.137 81 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.237 81 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.237 81 G C 0.194 175.071 174.900 -0.039 0.000 1.002 81 G CA -0.017 45.060 45.100 -0.039 0.000 0.702 81 G HN 0.124 nan 8.290 nan 0.000 0.515 82 I N 0.133 120.670 120.570 -0.054 0.000 2.441 82 I HA 0.537 4.706 4.170 -0.001 0.000 0.295 82 I C -0.117 175.959 176.117 -0.069 0.000 0.994 82 I CA -1.119 60.156 61.300 -0.042 0.000 1.144 82 I CB 1.732 39.715 38.000 -0.027 0.000 1.314 82 I HN -0.030 nan 8.210 nan 0.000 0.445 83 E N 4.806 124.990 120.200 -0.027 0.000 2.165 83 E HA 0.258 4.608 4.350 -0.001 0.000 0.266 83 E C 0.364 177.000 176.600 0.059 0.000 0.889 83 E CA -0.269 56.129 56.400 -0.003 0.000 0.756 83 E CB 1.711 31.424 29.700 0.021 0.000 1.131 83 E HN 0.502 nan 8.360 nan 0.000 0.411 84 E N 1.552 121.827 120.200 0.125 0.000 2.347 84 E HA -0.056 4.294 4.350 -0.001 0.000 0.196 84 E C 0.942 177.625 176.600 0.138 0.000 1.008 84 E CA 0.662 57.157 56.400 0.157 0.000 0.852 84 E CB 0.298 30.145 29.700 0.245 0.000 0.783 84 E HN 0.893 nan 8.360 nan 0.000 0.505 85 G N 0.888 109.774 108.800 0.142 0.000 2.278 85 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.210 85 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.210 85 G C 0.143 175.088 174.900 0.076 0.000 1.000 85 G CA 0.150 45.306 45.100 0.093 0.000 0.635 85 G HN 0.240 nan 8.290 nan 0.000 0.495 86 L N -3.255 118.029 121.223 0.102 0.000 2.671 86 L HA 0.778 5.118 4.340 -0.001 0.000 0.259 86 L C -0.371 176.481 176.870 -0.029 0.000 1.021 86 L CA -1.334 53.507 54.840 0.002 0.000 0.871 86 L CB 1.606 43.626 42.059 -0.065 0.000 1.472 86 L HN 0.013 nan 8.230 nan 0.000 0.410 87 K N 1.628 121.899 120.400 -0.215 0.000 2.228 87 K HA 0.392 4.711 4.320 -0.001 0.000 0.284 87 K C -1.190 175.383 176.600 -0.045 0.000 1.088 87 K CA -0.471 55.508 56.287 -0.514 0.000 0.941 87 K CB 0.321 32.582 32.500 -0.399 0.000 1.158 87 K HN 0.463 nan 8.250 nan 0.000 0.438 88 L N 4.021 125.260 121.223 0.027 0.000 2.261 88 L HA 0.312 4.652 4.340 -0.001 0.000 0.289 88 L C 0.671 177.666 176.870 0.209 0.000 1.059 88 L CA 0.278 55.249 54.840 0.218 0.000 0.816 88 L CB 1.118 43.332 42.059 0.259 0.000 1.191 88 L HN 0.647 nan 8.230 nan 0.000 0.431 89 G N 2.052 110.858 108.800 0.009 0.000 2.572 89 G HA2 0.180 4.139 3.960 -0.001 0.000 0.261 89 G HA3 0.180 4.139 3.960 -0.001 0.000 0.261 89 G C 0.476 175.196 174.900 -0.302 0.000 1.197 89 G CA -0.437 44.322 45.100 -0.568 0.000 0.870 89 G HN 0.676 nan 8.290 nan 0.000 0.548 90 D N 0.323 120.519 120.400 -0.339 0.000 2.117 90 D HA -0.087 4.552 4.640 -0.001 0.000 0.198 90 D C 2.523 178.725 176.300 -0.163 0.000 0.982 90 D CA 0.885 54.782 54.000 -0.172 0.000 0.828 90 D CB 0.108 40.827 40.800 -0.134 0.000 0.967 90 D HN 0.418 nan 8.370 nan 0.000 0.464 91 R N 0.439 120.812 120.500 -0.212 0.000 2.092 91 R HA -0.097 4.243 4.340 -0.001 0.000 0.231 91 R C 1.890 178.095 176.300 -0.158 0.000 1.119 91 R CA 1.096 57.093 56.100 -0.173 0.000 0.970 91 R CB -0.161 30.009 30.300 -0.217 0.000 0.864 91 R HN 0.100 nan 8.270 nan 0.000 0.440 92 D N 0.657 120.937 120.400 -0.201 0.000 2.144 92 D HA -0.160 4.480 4.640 -0.001 0.000 0.199 92 D C 1.899 177.938 176.300 -0.435 0.000 0.984 92 D CA 1.086 54.993 54.000 -0.155 0.000 0.834 92 D CB 0.076 40.845 40.800 -0.053 0.000 0.955 92 D HN 0.023 nan 8.370 nan 0.000 0.465 93 R N -0.328 119.955 120.500 -0.362 0.000 2.120 93 R HA -0.068 4.272 4.340 -0.001 0.000 0.234 93 R C 2.130 178.311 176.300 -0.199 0.000 1.123 93 R CA 1.142 57.029 56.100 -0.356 0.000 0.975 93 R CB -0.225 30.033 30.300 -0.071 0.000 0.866 93 R HN 0.195 nan 8.270 nan 0.000 0.446 94 A N -0.009 122.749 122.820 -0.103 0.000 1.908 94 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 94 A C 2.109 179.712 177.584 0.031 0.000 1.181 94 A CA 2.137 54.169 52.037 -0.008 0.000 0.627 94 A CB -0.889 18.125 19.000 0.022 0.000 0.818 94 A HN 0.419 nan 8.150 nan 0.000 0.445 95 T N -0.546 114.037 114.554 0.048 0.000 2.708 95 T HA -0.170 4.179 4.350 -0.001 0.000 0.266 95 T C 1.645 176.415 174.700 0.117 0.000 1.037 95 T CA 1.812 63.990 62.100 0.130 0.000 1.146 95 T CB -0.585 68.453 68.868 0.283 0.000 0.865 95 T HN 0.786 nan 8.240 nan 0.000 0.435 96 H N 0.387 119.485 119.070 0.046 0.000 2.352 96 H HA 0.016 4.572 4.556 -0.000 0.000 0.299 96 H C 2.288 177.603 175.328 -0.022 0.000 1.097 96 H CA 1.080 57.116 56.048 -0.021 0.000 1.311 96 H CB -0.199 29.558 29.762 -0.008 0.000 1.377 96 H HN 0.264 nan 8.280 nan 0.000 0.504 97 I N 0.693 121.343 120.570 0.134 0.000 2.163 97 I HA -0.251 3.918 4.170 -0.001 0.000 0.240 97 I C 2.265 178.419 176.117 0.061 0.000 1.081 97 I CA 1.193 62.549 61.300 0.093 0.000 1.353 97 I CB -0.216 37.828 38.000 0.074 0.000 1.054 97 I HN 0.216 nan 8.210 nan 0.000 0.407 98 I N 0.492 121.087 120.570 0.041 0.000 2.208 98 I HA -0.332 3.838 4.170 -0.001 0.000 0.245 98 I C 2.824 178.939 176.117 -0.003 0.000 1.097 98 I CA 1.412 62.720 61.300 0.013 0.000 1.363 98 I CB -0.483 37.511 38.000 -0.010 0.000 1.051 98 I HN 0.251 nan 8.210 nan 0.000 0.413 99 R N 0.841 121.334 120.500 -0.011 0.000 2.075 99 R HA -0.141 4.199 4.340 -0.001 0.000 0.232 99 R C 2.281 178.573 176.300 -0.014 0.000 1.126 99 R CA 1.994 58.072 56.100 -0.037 0.000 0.963 99 R CB -0.160 30.101 30.300 -0.066 0.000 0.858 99 R HN 0.218 nan 8.270 nan 0.000 0.435 100 S N 1.118 116.821 115.700 0.005 0.000 2.406 100 S HA -0.025 4.444 4.470 -0.001 0.000 0.228 100 S C 1.450 176.129 174.600 0.131 0.000 1.020 100 S CA 0.971 59.219 58.200 0.081 0.000 0.965 100 S CB -0.218 63.052 63.200 0.117 0.000 0.798 100 S HN 0.425 nan 8.310 nan 0.000 0.488 101 N N 1.740 120.491 118.700 0.086 0.000 2.188 101 N HA 0.086 4.826 4.740 -0.001 0.000 0.184 101 N C 1.544 177.088 175.510 0.058 0.000 1.018 101 N CA 0.825 53.919 53.050 0.073 0.000 0.858 101 N CB -0.361 38.157 38.487 0.051 0.000 0.989 101 N HN 0.387 nan 8.380 nan 0.000 0.426 102 I N 0.695 121.290 120.570 0.041 0.000 2.252 102 I HA -0.176 3.993 4.170 -0.001 0.000 0.245 102 I C 1.886 178.031 176.117 0.046 0.000 1.102 102 I CA 0.849 62.165 61.300 0.028 0.000 1.385 102 I CB -0.106 37.895 38.000 0.003 0.000 1.064 102 I HN 0.048 nan 8.210 nan 0.000 0.414 103 I N 0.233 120.847 120.570 0.073 0.000 2.394 103 I HA -0.228 3.942 4.170 -0.001 0.000 0.251 103 I C 2.503 178.689 176.117 0.115 0.000 1.136 103 I CA 1.126 62.491 61.300 0.108 0.000 1.425 103 I CB -0.352 37.755 38.000 0.178 0.000 1.079 103 I HN 0.150 nan 8.210 nan 0.000 0.425 104 R N 0.500 121.073 120.500 0.120 0.000 2.235 104 R HA -0.116 4.223 4.340 -0.001 0.000 0.213 104 R C 0.906 177.236 176.300 0.050 0.000 1.059 104 R CA 0.882 57.033 56.100 0.086 0.000 0.997 104 R CB -0.111 30.243 30.300 0.089 0.000 0.884 104 R HN 0.294 nan 8.270 nan 0.000 0.462 105 D N -1.279 119.148 120.400 0.045 0.000 2.340 105 D HA 0.104 4.744 4.640 -0.001 0.000 0.220 105 D C 1.101 177.416 176.300 0.024 0.000 1.039 105 D CA 0.754 54.771 54.000 0.029 0.000 0.866 105 D CB 0.922 41.736 40.800 0.024 0.000 0.913 105 D HN 0.394 nan 8.370 nan 0.000 0.523 106 G N -0.082 108.736 108.800 0.030 0.000 2.238 106 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.217 106 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.217 106 G C 0.675 175.588 174.900 0.023 0.000 0.996 106 G CA 0.006 45.120 45.100 0.024 0.000 0.632 106 G HN 0.575 nan 8.290 nan 0.000 0.503 107 A N 0.534 123.368 122.820 0.023 0.000 2.386 107 A HA 0.728 5.048 4.320 -0.001 0.000 0.246 107 A C 1.114 178.711 177.584 0.022 0.000 1.089 107 A CA 1.134 53.181 52.037 0.016 0.000 0.790 107 A CB 0.298 19.304 19.000 0.009 0.000 1.042 107 A HN 1.980 nan 8.150 nan 0.000 0.497 108 S N 0.057 115.763 115.700 0.011 0.000 2.707 108 S HA 0.355 4.824 4.470 -0.001 0.000 0.276 108 S C 0.955 175.556 174.600 0.002 0.000 1.179 108 S CA -0.089 58.118 58.200 0.012 0.000 0.992 108 S CB 0.657 63.858 63.200 0.002 0.000 1.030 108 S HN 1.114 nan 8.310 nan 0.000 0.554 109 L N 1.218 122.441 121.223 -0.000 0.000 2.079 109 L HA -0.020 4.319 4.340 -0.001 0.000 0.210 109 L C 2.405 179.253 176.870 -0.037 0.000 1.081 109 L CA 2.235 57.061 54.840 -0.022 0.000 0.752 109 L CB -1.605 40.438 42.059 -0.026 0.000 0.896 109 L HN 0.954 nan 8.230 nan 0.000 0.433 110 T N -0.579 113.957 114.554 -0.030 0.000 2.746 110 T HA -0.149 4.201 4.350 -0.001 0.000 0.267 110 T C 1.462 176.139 174.700 -0.038 0.000 1.039 110 T CA 1.428 63.507 62.100 -0.036 0.000 1.142 110 T CB -0.341 68.510 68.868 -0.028 0.000 0.866 110 T HN 0.390 nan 8.240 nan 0.000 0.444 111 D N 1.469 121.851 120.400 -0.029 0.000 2.104 111 D HA -0.105 4.535 4.640 -0.001 0.000 0.194 111 D C 2.542 178.815 176.300 -0.044 0.000 0.994 111 D CA 1.726 55.708 54.000 -0.030 0.000 0.830 111 D CB -0.582 40.207 40.800 -0.018 0.000 0.959 111 D HN 0.512 nan 8.370 nan 0.000 0.452 112 S N -0.311 115.362 115.700 -0.045 0.000 2.382 112 S HA -0.139 4.331 4.470 -0.001 0.000 0.228 112 S C 2.042 176.584 174.600 -0.096 0.000 1.027 112 S CA 1.592 59.753 58.200 -0.064 0.000 0.991 112 S CB -0.753 62.412 63.200 -0.057 0.000 0.823 112 S HN 0.141 nan 8.310 nan 0.000 0.469 113 T N 2.154 116.655 114.554 -0.090 0.000 2.821 113 T HA 0.022 4.372 4.350 -0.001 0.000 0.267 113 T C 1.895 176.529 174.700 -0.110 0.000 1.046 113 T CA 1.294 63.330 62.100 -0.107 0.000 1.139 113 T CB -0.542 68.275 68.868 -0.085 0.000 0.871 113 T HN 0.291 nan 8.240 nan 0.000 0.454 114 V N 1.553 121.417 119.914 -0.084 0.000 2.343 114 V HA -0.152 3.968 4.120 -0.001 0.000 0.247 114 V C 2.511 178.553 176.094 -0.086 0.000 1.051 114 V CA 1.626 63.881 62.300 -0.074 0.000 1.036 114 V CB -0.490 31.302 31.823 -0.052 0.000 0.654 114 V HN 0.324 nan 8.190 nan 0.000 0.451 115 K N 0.523 120.868 120.400 -0.092 0.000 2.025 115 K HA -0.099 4.221 4.320 -0.001 0.000 0.207 115 K C 1.941 178.443 176.600 -0.164 0.000 1.049 115 K CA 1.636 57.864 56.287 -0.098 0.000 0.933 115 K CB -0.633 31.818 32.500 -0.082 0.000 0.714 115 K HN 0.371 nan 8.250 nan 0.000 0.438 116 L N 0.397 121.475 121.223 -0.243 0.000 2.079 116 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 116 L C 2.277 178.860 176.870 -0.478 0.000 1.081 116 L CA 1.484 56.033 54.840 -0.485 0.000 0.752 116 L CB -0.412 41.336 42.059 -0.519 0.000 0.896 116 L HN 0.193 nan 8.230 nan 0.000 0.433 117 S N -0.843 114.718 115.700 -0.231 0.000 2.382 117 S HA -0.161 4.309 4.470 -0.001 0.000 0.228 117 S C 2.164 176.748 174.600 -0.026 0.000 1.027 117 S CA 1.509 59.655 58.200 -0.090 0.000 0.991 117 S CB -0.079 63.079 63.200 -0.070 0.000 0.823 117 S HN 0.403 nan 8.310 nan 0.000 0.469 118 S N 1.832 117.501 115.700 -0.052 0.000 2.368 118 S HA 0.080 4.549 4.470 -0.001 0.000 0.224 118 S C 1.830 176.444 174.600 0.023 0.000 1.029 118 S CA 0.816 59.011 58.200 -0.009 0.000 0.988 118 S CB -0.433 62.754 63.200 -0.021 0.000 0.838 118 S HN 0.362 nan 8.310 nan 0.000 0.462 119 L N 0.258 121.468 121.223 -0.022 0.000 2.079 119 L HA -0.052 4.288 4.340 -0.001 0.000 0.210 119 L C 1.915 178.947 176.870 0.270 0.000 1.081 119 L CA 1.406 56.279 54.840 0.055 0.000 0.752 119 L CB -0.551 41.485 42.059 -0.039 0.000 0.896 119 L HN 0.333 nan 8.230 nan 0.000 0.433 120 F N -0.213 119.759 119.950 0.037 0.000 2.811 120 F HA 0.108 4.635 4.527 -0.000 0.000 0.301 120 F C 1.645 177.475 175.800 0.049 0.000 1.151 120 F CA 0.118 58.151 58.000 0.054 0.000 1.412 120 F CB -0.008 39.040 39.000 0.080 0.000 1.113 120 F HN 0.303 nan 8.300 nan 0.000 0.579 121 G N 2.379 111.307 108.800 0.213 0.000 2.246 121 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.273 121 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.273 121 G C -0.172 174.807 174.900 0.130 0.000 1.055 121 G CA -0.224 44.955 45.100 0.132 0.000 0.851 121 G HN 0.349 nan 8.290 nan 0.000 0.500 122 I N -0.651 120.001 120.570 0.137 0.000 2.396 122 I HA 0.315 4.484 4.170 -0.001 0.000 0.292 122 I C 1.376 177.519 176.117 0.042 0.000 0.999 122 I CA -0.606 60.764 61.300 0.116 0.000 1.310 122 I CB 1.471 39.546 38.000 0.126 0.000 1.404 122 I HN 0.044 nan 8.210 nan 0.000 0.496 123 K N 4.142 124.563 120.400 0.036 0.000 2.334 123 K HA 0.274 4.594 4.320 -0.001 0.000 0.195 123 K C 0.705 177.271 176.600 -0.056 0.000 1.045 123 K CA -0.034 56.255 56.287 0.003 0.000 1.004 123 K CB 0.429 32.947 32.500 0.030 0.000 0.837 123 K HN 0.714 nan 8.250 nan 0.000 0.510 124 A N 1.958 124.695 122.820 -0.138 0.000 2.406 124 A HA 0.025 4.345 4.320 -0.001 0.000 0.243 124 A C -0.267 177.171 177.584 -0.242 0.000 1.082 124 A CA -0.078 51.789 52.037 -0.284 0.000 0.786 124 A CB 0.002 18.522 19.000 -0.801 0.000 1.029 124 A HN 0.310 nan 8.150 nan 0.000 0.495 125 N N 1.525 120.105 118.700 -0.200 0.000 2.645 125 N HA 0.326 5.066 4.740 -0.001 0.000 0.233 125 N C -1.005 174.418 175.510 -0.146 0.000 1.058 125 N CA -0.231 52.738 53.050 -0.135 0.000 0.942 125 N CB 0.011 38.448 38.487 -0.083 0.000 1.210 125 N HN 0.549 nan 8.380 nan 0.000 0.512 126 I N 4.610 125.085 120.570 -0.158 0.000 2.325 126 I HA 0.265 4.434 4.170 -0.001 0.000 0.291 126 I C -0.260 175.813 176.117 -0.073 0.000 1.019 126 I CA -0.314 60.911 61.300 -0.126 0.000 1.302 126 I CB 0.862 38.782 38.000 -0.133 0.000 1.401 126 I HN 0.258 nan 8.210 nan 0.000 0.485 127 L N 8.302 129.498 121.223 -0.045 0.000 2.422 127 L HA 0.596 4.936 4.340 -0.001 0.000 0.264 127 L C -2.434 174.415 176.870 -0.036 0.000 0.984 127 L CA -1.846 52.973 54.840 -0.035 0.000 0.819 127 L CB 2.572 44.622 42.059 -0.014 0.000 1.330 127 L HN 0.324 nan 8.230 nan 0.000 0.410 131 D N 1.194 121.578 120.400 -0.027 0.000 2.350 131 D HA 0.194 4.834 4.640 -0.001 0.000 0.213 131 D C -0.409 175.894 176.300 0.005 0.000 1.031 131 D CA 0.519 54.513 54.000 -0.011 0.000 0.861 131 D CB 0.159 40.954 40.800 -0.009 0.000 0.926 131 D HN 0.487 nan 8.370 nan 0.000 0.520 132 D N 1.444 121.845 120.400 0.001 0.000 2.225 132 D HA 0.204 4.844 4.640 -0.001 0.000 0.249 132 D C -2.027 174.289 176.300 0.027 0.000 1.052 132 D CA -1.438 52.571 54.000 0.016 0.000 0.909 132 D CB 1.209 42.013 40.800 0.006 0.000 1.186 132 D HN 0.018 nan 8.370 nan 0.000 0.431 133 P HA 0.144 nan 4.420 nan 0.000 0.271 133 P C -0.783 176.555 177.300 0.062 0.000 1.216 133 P CA -0.237 62.906 63.100 0.072 0.000 0.771 133 P CB 0.930 32.692 31.700 0.103 0.000 0.864 134 V N 2.573 122.523 119.914 0.060 0.000 2.733 134 V HA 0.377 4.497 4.120 -0.001 0.000 0.306 134 V C -0.219 175.924 176.094 0.081 0.000 1.084 134 V CA -0.397 61.939 62.300 0.060 0.000 0.905 134 V CB 2.225 34.060 31.823 0.021 0.000 1.010 134 V HN 0.579 nan 8.190 nan 0.000 0.424 135 S N 1.728 117.502 115.700 0.125 0.000 2.536 135 S HA 0.662 5.132 4.470 -0.001 0.000 0.287 135 S C -0.367 174.270 174.600 0.061 0.000 1.101 135 S CA -0.646 57.634 58.200 0.133 0.000 0.950 135 S CB 2.124 65.454 63.200 0.217 0.000 1.056 135 S HN 0.741 nan 8.310 nan 0.000 0.481 136 T N 3.070 117.549 114.554 -0.124 0.000 2.749 136 T HA 0.478 4.827 4.350 -0.001 0.000 0.287 136 T C -1.258 173.219 174.700 -0.371 0.000 0.970 136 T CA -0.097 61.898 62.100 -0.175 0.000 0.980 136 T CB 0.008 68.745 68.868 -0.219 0.000 0.924 136 T HN 0.425 nan 8.240 nan 0.000 0.456 137 Y N 2.668 122.967 120.300 -0.003 0.000 2.352 137 Y HA 0.492 5.042 4.550 -0.000 0.000 0.339 137 Y C 0.112 176.005 175.900 -0.013 0.000 0.992 137 Y CA -1.434 56.674 58.100 0.013 0.000 1.100 137 Y CB 1.109 39.600 38.460 0.052 0.000 1.192 137 Y HN 0.401 nan 8.280 nan 0.000 0.458 138 I N 3.479 124.099 120.570 0.084 0.000 2.312 138 I HA 0.181 4.351 4.170 -0.001 0.000 0.290 138 I C -0.194 175.893 176.117 -0.051 0.000 1.008 138 I CA -1.020 60.233 61.300 -0.079 0.000 1.226 138 I CB 1.061 38.831 38.000 -0.382 0.000 1.371 138 I HN 0.658 nan 8.210 nan 0.000 0.468 139 E N 5.358 125.530 120.200 -0.047 0.000 1.941 139 E HA 0.205 4.555 4.350 -0.001 0.000 0.275 139 E C 0.316 176.880 176.600 -0.061 0.000 1.113 139 E CA -0.241 56.143 56.400 -0.028 0.000 0.878 139 E CB 0.637 30.329 29.700 -0.012 0.000 1.070 139 E HN 0.654 nan 8.360 nan 0.000 0.399 140 T N -1.344 113.181 114.554 -0.050 0.000 2.893 140 T HA 0.518 4.868 4.350 -0.001 0.000 0.279 140 T C 1.211 175.908 174.700 -0.004 0.000 0.991 140 T CA -0.331 61.745 62.100 -0.040 0.000 0.950 140 T CB 1.492 70.346 68.868 -0.023 0.000 1.223 140 T HN 0.230 nan 8.240 nan 0.000 0.585 141 A N -0.171 122.655 122.820 0.009 0.000 1.968 141 A HA 0.062 4.381 4.320 -0.001 0.000 0.217 141 A C 1.902 179.499 177.584 0.022 0.000 1.169 141 A CA 0.866 52.912 52.037 0.015 0.000 0.638 141 A CB -0.881 18.130 19.000 0.018 0.000 0.812 141 A HN 0.913 nan 8.150 nan 0.000 0.446 142 E N -0.465 119.755 120.200 0.033 0.000 2.512 142 E HA 0.350 4.700 4.350 -0.001 0.000 0.195 142 E C 0.827 177.451 176.600 0.039 0.000 1.083 142 E CA 0.156 56.579 56.400 0.038 0.000 0.873 142 E CB -0.246 29.485 29.700 0.052 0.000 0.897 142 E HN 0.674 nan 8.360 nan 0.000 0.514 143 G N 0.642 109.462 108.800 0.032 0.000 2.434 143 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.671 143 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.671 143 G C -0.547 174.377 174.900 0.041 0.000 1.280 143 G CA -0.922 44.197 45.100 0.033 0.000 0.975 143 G HN 0.060 nan 8.290 nan 0.000 0.510 147 F N 2.002 121.516 119.950 -0.727 0.000 2.120 147 F HA -0.219 4.307 4.527 -0.001 0.000 0.300 147 F C 2.495 178.371 175.800 0.127 0.000 1.095 147 F CA 2.551 60.424 58.000 -0.211 0.000 1.249 147 F CB -0.066 38.728 39.000 -0.343 0.000 0.995 147 F HN 0.766 nan 8.300 nan 0.000 0.480 148 Q N 0.226 120.230 119.800 0.340 0.000 2.030 148 Q HA -0.255 4.085 4.340 -0.001 0.000 0.204 148 Q C 1.849 177.937 176.000 0.146 0.000 0.986 148 Q CA 2.250 58.240 55.803 0.311 0.000 0.843 148 Q CB -0.351 28.610 28.738 0.371 0.000 0.904 148 Q HN 0.363 nan 8.270 nan 0.000 0.420 149 D N -0.123 120.385 120.400 0.180 0.000 2.149 149 D HA -0.178 4.461 4.640 -0.001 0.000 0.198 149 D C 1.581 177.927 176.300 0.077 0.000 0.990 149 D CA 1.228 55.299 54.000 0.118 0.000 0.839 149 D CB -0.409 40.486 40.800 0.158 0.000 0.948 149 D HN 0.388 nan 8.370 nan 0.000 0.460 150 F N -0.359 119.553 119.950 -0.063 0.000 2.098 150 F HA -0.093 4.434 4.527 -0.000 0.000 0.294 150 F C 2.358 178.081 175.800 -0.129 0.000 1.107 150 F CA 1.150 59.086 58.000 -0.107 0.000 1.234 150 F CB -0.147 38.763 39.000 -0.151 0.000 1.002 150 F HN 0.002 nan 8.300 nan 0.000 0.472 151 W N 1.246 122.064 121.300 -0.804 0.000 2.443 151 W HA -0.090 4.569 4.660 -0.001 0.000 0.296 151 W C 1.802 178.055 176.519 -0.444 0.000 1.202 151 W CA 1.739 58.577 57.345 -0.846 0.000 1.312 151 W CB -0.160 28.834 29.460 -0.776 0.000 1.120 151 W HN 0.097 nan 8.180 nan 0.000 0.536 152 I N -0.121 120.279 120.570 -0.283 0.000 2.499 152 I HA 0.015 4.185 4.170 -0.001 0.000 0.243 152 I C 2.707 178.692 176.117 -0.219 0.000 1.085 152 I CA 1.178 62.314 61.300 -0.274 0.000 1.422 152 I CB -1.293 36.646 38.000 -0.101 0.000 1.165 152 I HN -0.112 nan 8.210 nan 0.000 0.440 153 G N 1.321 110.049 108.800 -0.121 0.000 2.432 153 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.219 153 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.219 153 G C 1.484 176.318 174.900 -0.111 0.000 1.135 153 G CA 0.777 45.831 45.100 -0.077 0.000 0.767 153 G HN 0.158 nan 8.290 nan 0.000 0.550 154 K N -0.363 119.930 120.400 -0.177 0.000 2.413 154 K HA 0.246 4.566 4.320 -0.001 0.000 0.204 154 K C 0.689 177.098 176.600 -0.320 0.000 1.041 154 K CA -0.488 55.691 56.287 -0.181 0.000 1.082 154 K CB 0.650 33.099 32.500 -0.085 0.000 0.871 154 K HN 0.294 nan 8.250 nan 0.000 0.535 155 R N 0.059 120.285 120.500 -0.458 0.000 3.741 155 R HA -0.223 4.117 4.340 -0.001 0.000 0.292 155 R C 0.726 176.577 176.300 -0.749 0.000 1.176 155 R CA 0.470 56.197 56.100 -0.620 0.000 0.794 155 R CB -2.433 27.630 30.300 -0.395 0.000 1.213 155 R HN 0.499 nan 8.270 nan 0.000 0.494 156 G N -0.253 107.991 108.800 -0.928 0.000 2.187 156 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.261 156 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.261 156 G C 0.707 175.408 174.900 -0.332 0.000 1.000 156 G CA 0.929 45.386 45.100 -1.072 0.000 0.718 156 G HN 0.643 nan 8.290 nan 0.000 0.519 157 E N 0.187 120.254 120.200 -0.222 0.000 2.072 157 E HA -0.003 4.347 4.350 -0.001 0.000 0.190 157 E C -0.957 175.697 176.600 0.090 0.000 0.982 157 E CA 0.454 56.828 56.400 -0.044 0.000 0.803 157 E CB -0.356 29.302 29.700 -0.069 0.000 0.755 157 E HN 0.494 nan 8.360 nan 0.000 0.453 158 P HA -0.081 nan 4.420 nan 0.000 0.270 158 P C -0.865 176.571 177.300 0.227 0.000 1.216 158 P CA 0.603 63.828 63.100 0.208 0.000 0.788 158 P CB 0.365 32.234 31.700 0.282 0.000 0.883 159 D N 0.261 120.733 120.400 0.121 0.000 2.232 159 D HA 0.204 4.844 4.640 -0.001 0.000 0.242 159 D C -0.358 175.951 176.300 0.015 0.000 1.093 159 D CA -0.175 53.871 54.000 0.077 0.000 0.845 159 D CB 0.939 41.768 40.800 0.048 0.000 1.124 159 D HN -0.049 nan 8.370 nan 0.000 0.467 160 V N 3.124 123.023 119.914 -0.025 0.000 2.546 160 V HA 0.206 4.326 4.120 -0.001 0.000 0.284 160 V C 1.219 177.278 176.094 -0.059 0.000 1.050 160 V CA -0.271 61.960 62.300 -0.114 0.000 0.981 160 V CB 1.687 33.396 31.823 -0.190 0.000 0.990 160 V HN 0.404 nan 8.190 nan 0.000 0.474 161 R N 1.644 122.108 120.500 -0.060 0.000 2.394 161 R HA 0.469 4.808 4.340 -0.001 0.000 0.220 161 R C 0.446 176.727 176.300 -0.032 0.000 0.887 161 R CA 0.545 56.625 56.100 -0.033 0.000 1.034 161 R CB 1.135 31.422 30.300 -0.021 0.000 1.179 161 R HN 0.964 nan 8.270 nan 0.000 0.561 162 G N -1.391 107.381 108.800 -0.046 0.000 2.523 162 G HA2 0.443 4.403 3.960 -0.001 0.000 0.291 162 G HA3 0.443 4.403 3.960 -0.001 0.000 0.291 162 G C -1.869 173.011 174.900 -0.033 0.000 1.450 162 G CA -0.487 44.596 45.100 -0.029 0.000 0.790 162 G HN -0.097 nan 8.290 nan 0.000 0.496 163 V N 0.490 120.399 119.914 -0.008 0.000 2.656 163 V HA 0.711 4.831 4.120 -0.001 0.000 0.307 163 V C -1.336 174.781 176.094 0.039 0.000 1.051 163 V CA -0.607 61.698 62.300 0.009 0.000 0.893 163 V CB 2.110 33.936 31.823 0.005 0.000 0.999 163 V HN 0.819 nan 8.190 nan 0.000 0.426 164 D N 3.450 123.894 120.400 0.073 0.000 2.575 164 D HA 0.448 5.088 4.640 -0.001 0.000 0.250 164 D C -0.842 175.535 176.300 0.129 0.000 1.279 164 D CA -0.268 53.789 54.000 0.094 0.000 0.925 164 D CB 1.393 42.253 40.800 0.099 0.000 1.261 164 D HN 0.441 nan 8.370 nan 0.000 0.567 165 I N 4.894 125.518 120.570 0.090 0.000 2.313 165 I HA 0.277 4.447 4.170 -0.001 0.000 0.286 165 I C 0.680 176.855 176.117 0.098 0.000 1.091 165 I CA -0.686 60.663 61.300 0.083 0.000 1.216 165 I CB 0.311 38.336 38.000 0.042 0.000 1.434 165 I HN 0.053 nan 8.210 nan 0.000 0.487 166 R N 4.486 125.081 120.500 0.157 0.000 2.390 166 R HA 0.425 4.765 4.340 -0.001 0.000 0.291 166 R C 1.053 177.415 176.300 0.104 0.000 1.070 166 R CA 0.214 56.394 56.100 0.134 0.000 1.014 166 R CB 0.744 31.153 30.300 0.182 0.000 1.007 166 R HN 0.896 nan 8.270 nan 0.000 0.466 167 G N 0.860 109.700 108.800 0.067 0.000 2.241 167 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.244 167 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.244 167 G C 0.715 175.633 174.900 0.030 0.000 0.998 167 G CA 0.325 45.455 45.100 0.050 0.000 0.621 167 G HN 0.495 nan 8.290 nan 0.000 0.519 168 V N 1.538 121.468 119.914 0.027 0.000 2.332 168 V HA -0.163 3.957 4.120 -0.001 0.000 0.248 168 V C 2.694 178.787 176.094 -0.002 0.000 1.055 168 V CA 3.503 65.807 62.300 0.007 0.000 1.038 168 V CB -0.470 31.358 31.823 0.008 0.000 0.651 168 V HN 0.622 nan 8.190 nan 0.000 0.450 169 S N 0.053 115.756 115.700 0.006 0.000 2.399 169 S HA -0.159 4.310 4.470 -0.001 0.000 0.231 169 S C 1.662 176.260 174.600 -0.004 0.000 1.022 169 S CA 1.575 59.775 58.200 -0.000 0.000 0.983 169 S CB -0.319 62.885 63.200 0.005 0.000 0.803 169 S HN 0.730 nan 8.310 nan 0.000 0.480 170 E N 1.336 121.537 120.200 0.001 0.000 2.442 170 E HA 0.390 4.740 4.350 -0.001 0.000 0.195 170 E C 0.714 177.311 176.600 -0.005 0.000 1.030 170 E CA 0.275 56.675 56.400 -0.000 0.000 0.869 170 E CB -0.158 29.546 29.700 0.007 0.000 0.857 170 E HN 0.516 nan 8.360 nan 0.000 0.505 171 A N 0.336 123.152 122.820 -0.008 0.000 2.296 171 A HA 0.554 4.873 4.320 -0.001 0.000 0.264 171 A C 0.154 177.720 177.584 -0.031 0.000 1.097 171 A CA -0.351 51.676 52.037 -0.016 0.000 0.811 171 A CB 0.640 19.629 19.000 -0.019 0.000 1.072 171 A HN 0.069 nan 8.150 nan 0.000 0.495 172 S N -0.359 115.318 115.700 -0.037 0.000 2.536 172 S HA 0.498 4.968 4.470 -0.001 0.000 0.287 172 S C -0.320 174.239 174.600 -0.067 0.000 1.101 172 S CA -0.409 57.761 58.200 -0.050 0.000 0.950 172 S CB 1.173 64.350 63.200 -0.039 0.000 1.056 172 S HN 0.547 nan 8.310 nan 0.000 0.481 173 I N 2.336 122.850 120.570 -0.093 0.000 2.683 173 I HA 0.017 4.187 4.170 -0.001 0.000 0.286 173 I C 1.101 177.164 176.117 -0.090 0.000 1.175 173 I CA 0.079 61.306 61.300 -0.121 0.000 1.429 173 I CB 0.628 38.520 38.000 -0.181 0.000 1.371 173 I HN 0.617 nan 8.210 nan 0.000 0.569 174 S N 7.472 123.124 115.700 -0.080 0.000 2.558 174 S HA 0.031 4.501 4.470 -0.001 0.000 0.293 174 S C -1.364 173.211 174.600 -0.041 0.000 1.292 174 S CA -0.893 57.277 58.200 -0.051 0.000 1.063 174 S CB 0.736 63.910 63.200 -0.043 0.000 0.831 174 S HN 0.380 nan 8.310 nan 0.000 0.499 175 P HA -0.093 nan 4.420 nan 0.000 0.216 175 P C 1.000 178.297 177.300 -0.005 0.000 1.150 175 P CA 1.362 64.451 63.100 -0.019 0.000 0.837 175 P CB 0.132 31.823 31.700 -0.015 0.000 0.786 176 K N -0.869 119.530 120.400 -0.002 0.000 2.288 176 K HA -0.006 4.313 4.320 -0.001 0.000 0.201 176 K C 1.788 178.413 176.600 0.041 0.000 1.048 176 K CA 0.794 57.088 56.287 0.012 0.000 0.956 176 K CB -0.397 32.104 32.500 0.001 0.000 0.746 176 K HN 0.071 nan 8.250 nan 0.000 0.461 177 V N 1.551 121.489 119.914 0.040 0.000 2.488 177 V HA -0.164 3.955 4.120 -0.001 0.000 0.246 177 V C 2.102 178.289 176.094 0.155 0.000 1.046 177 V CA 1.253 63.618 62.300 0.108 0.000 1.053 177 V CB -0.259 31.587 31.823 0.039 0.000 0.679 177 V HN 0.257 nan 8.190 nan 0.000 0.458 178 L N -0.072 121.169 121.223 0.029 0.000 2.201 178 L HA -0.166 4.173 4.340 -0.001 0.000 0.212 178 L C 2.531 179.460 176.870 0.099 0.000 1.105 178 L CA 1.584 56.434 54.840 0.017 0.000 0.775 178 L CB -0.392 41.644 42.059 -0.039 0.000 0.913 178 L HN 0.442 nan 8.230 nan 0.000 0.440 179 E N 0.325 120.572 120.200 0.078 0.000 2.072 179 E HA -0.201 4.149 4.350 -0.001 0.000 0.190 179 E C 2.239 178.892 176.600 0.088 0.000 0.982 179 E CA 1.020 57.459 56.400 0.065 0.000 0.803 179 E CB 0.073 29.795 29.700 0.036 0.000 0.755 179 E HN 0.450 nan 8.360 nan 0.000 0.453 180 A N 0.307 123.199 122.820 0.121 0.000 1.898 180 A HA -0.130 4.190 4.320 -0.001 0.000 0.216 180 A C 1.814 179.457 177.584 0.098 0.000 1.181 180 A CA 0.924 53.017 52.037 0.093 0.000 0.620 180 A CB -0.759 18.301 19.000 0.100 0.000 0.819 180 A HN 0.330 nan 8.150 nan 0.000 0.442 181 F N -0.011 119.941 119.950 0.003 0.000 2.365 181 F HA -0.061 4.465 4.527 -0.001 0.000 0.300 181 F C 2.227 178.023 175.800 -0.006 0.000 1.090 181 F CA 1.544 59.546 58.000 0.003 0.000 1.408 181 F CB -0.123 38.885 39.000 0.013 0.000 1.060 181 F HN 0.343 nan 8.300 nan 0.000 0.534 182 E N 0.448 120.744 120.200 0.159 0.000 2.285 182 E HA -0.100 4.250 4.350 -0.001 0.000 0.194 182 E C 1.429 178.049 176.600 0.035 0.000 0.997 182 E CA 1.201 57.651 56.400 0.084 0.000 0.845 182 E CB -0.049 29.689 29.700 0.064 0.000 0.782 182 E HN 0.231 nan 8.360 nan 0.000 0.491 183 K N -0.276 120.131 120.400 0.012 0.000 2.374 183 K HA 0.190 4.510 4.320 -0.001 0.000 0.202 183 K C -0.170 176.397 176.600 -0.056 0.000 1.040 183 K CA -0.071 56.206 56.287 -0.018 0.000 1.085 183 K CB 0.928 33.419 32.500 -0.016 0.000 0.873 183 K HN -0.004 nan 8.250 nan 0.000 0.539 184 E N 0.834 120.979 120.200 -0.092 0.000 2.281 184 E HA 0.109 4.459 4.350 -0.001 0.000 0.262 184 E C 0.297 176.798 176.600 -0.163 0.000 0.933 184 E CA -0.119 56.185 56.400 -0.160 0.000 0.809 184 E CB 1.694 31.241 29.700 -0.255 0.000 1.242 184 E HN 0.103 nan 8.360 nan 0.000 0.418 185 E N 0.069 120.163 120.200 -0.176 0.000 2.603 185 E HA 0.083 4.432 4.350 -0.001 0.000 0.218 185 E C -0.463 176.052 176.600 -0.142 0.000 0.878 185 E CA 0.022 56.346 56.400 -0.127 0.000 1.348 185 E CB 0.045 29.704 29.700 -0.068 0.000 1.318 185 E HN 0.298 nan 8.360 nan 0.000 0.673 186 N N 0.999 119.553 118.700 -0.244 0.000 2.408 186 N HA 0.497 5.237 4.740 -0.001 0.000 0.280 186 N C -1.357 173.951 175.510 -0.336 0.000 1.002 186 N CA -0.492 52.370 53.050 -0.313 0.000 0.907 186 N CB 1.477 39.489 38.487 -0.792 0.000 1.161 186 N HN -0.081 nan 8.380 nan 0.000 0.488 187 I N 2.398 122.896 120.570 -0.119 0.000 2.466 187 I HA 0.305 4.474 4.170 -0.001 0.000 0.289 187 I C -1.166 174.969 176.117 0.030 0.000 1.026 187 I CA -0.655 60.510 61.300 -0.225 0.000 1.078 187 I CB 1.705 39.457 38.000 -0.413 0.000 1.249 187 I HN 0.380 nan 8.210 nan 0.000 0.429 188 L N 8.045 129.258 121.223 -0.018 0.000 2.313 188 L HA 0.641 4.981 4.340 -0.001 0.000 0.283 188 L C -0.952 175.899 176.870 -0.032 0.000 1.013 188 L CA -0.073 54.832 54.840 0.108 0.000 0.816 188 L CB 0.962 43.146 42.059 0.207 0.000 1.236 188 L HN 0.434 nan 8.230 nan 0.000 0.419 189 I N 5.748 126.299 120.570 -0.031 0.000 2.306 189 I HA 0.359 4.529 4.170 -0.001 0.000 0.288 189 I C 1.120 177.276 176.117 0.065 0.000 1.036 189 I CA -0.462 60.840 61.300 0.004 0.000 1.221 189 I CB 1.044 38.987 38.000 -0.094 0.000 1.385 189 I HN 0.825 nan 8.210 nan 0.000 0.472 190 G N 7.601 116.463 108.800 0.103 0.000 2.690 190 G HA2 0.105 4.064 3.960 -0.001 0.000 0.239 190 G HA3 0.105 4.064 3.960 -0.001 0.000 0.239 190 G C -2.152 172.802 174.900 0.090 0.000 1.233 190 G CA -0.744 44.407 45.100 0.084 0.000 0.847 190 G HN 0.460 nan 8.290 nan 0.000 0.588 191 P HA 0.175 nan 4.420 nan 0.000 0.237 191 P C -0.502 176.834 177.300 0.059 0.000 1.788 191 P CA 0.082 63.216 63.100 0.057 0.000 1.061 191 P CB 0.196 31.899 31.700 0.005 0.000 1.967 192 S N 1.413 117.173 115.700 0.099 0.000 2.715 192 S HA 0.285 4.755 4.470 -0.001 0.000 0.307 192 S C -0.053 174.602 174.600 0.092 0.000 1.119 192 S CA -0.793 57.451 58.200 0.073 0.000 0.937 192 S CB 0.869 64.110 63.200 0.067 0.000 1.150 192 S HN 0.297 nan 8.310 nan 0.000 0.521 193 N N 3.034 121.755 118.700 0.035 0.000 2.414 193 N HA 0.032 4.771 4.740 -0.001 0.000 0.268 193 N C -1.594 173.952 175.510 0.060 0.000 1.286 193 N CA -1.196 51.862 53.050 0.013 0.000 0.896 193 N CB 0.893 39.349 38.487 -0.051 0.000 1.093 193 N HN 0.240 nan 8.380 nan 0.000 0.480 194 P HA -0.110 nan 4.420 nan 0.000 0.223 194 P C 1.411 178.749 177.300 0.064 0.000 1.151 194 P CA 0.683 63.873 63.100 0.149 0.000 0.787 194 P CB 0.544 32.190 31.700 -0.090 0.000 0.788 195 I N 0.649 121.166 120.570 -0.089 0.000 2.260 195 I HA -0.087 4.083 4.170 -0.001 0.000 0.237 195 I C 2.377 178.486 176.117 -0.014 0.000 1.075 195 I CA 2.298 63.557 61.300 -0.068 0.000 1.376 195 I CB -2.064 35.865 38.000 -0.118 0.000 1.107 195 I HN 0.100 nan 8.210 nan 0.000 0.420 196 T N -2.982 111.526 114.554 -0.076 0.000 3.051 196 T HA 0.129 4.478 4.350 -0.001 0.000 0.255 196 T C 1.869 176.446 174.700 -0.205 0.000 1.085 196 T CA 0.595 62.588 62.100 -0.178 0.000 1.109 196 T CB 0.090 68.757 68.868 -0.336 0.000 0.921 196 T HN 0.056 nan 8.240 nan 0.000 0.488 197 S N 1.002 116.630 115.700 -0.120 0.000 2.398 197 S HA 0.293 4.763 4.470 -0.001 0.000 0.220 197 S C 1.784 176.386 174.600 0.003 0.000 1.046 197 S CA 0.194 58.343 58.200 -0.085 0.000 0.953 197 S CB -0.040 63.128 63.200 -0.053 0.000 0.856 197 S HN 0.280 nan 8.310 nan 0.000 0.506 198 I N 1.648 122.279 120.570 0.101 0.000 2.556 198 I HA 0.114 4.284 4.170 -0.001 0.000 0.251 198 I C 2.691 178.925 176.117 0.195 0.000 1.105 198 I CA 1.024 62.435 61.300 0.185 0.000 1.436 198 I CB -2.096 36.111 38.000 0.345 0.000 1.139 198 I HN 0.331 nan 8.210 nan 0.000 0.438 199 G N 2.934 111.889 108.800 0.257 0.000 2.556 199 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.220 199 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.220 199 G C -0.470 174.504 174.900 0.123 0.000 1.156 199 G CA 1.039 46.300 45.100 0.268 0.000 0.766 199 G HN 0.276 nan 8.290 nan 0.000 0.583 200 P HA -0.091 nan 4.420 nan 0.000 0.216 200 P C 1.945 179.211 177.300 -0.057 0.000 1.153 200 P CA 0.952 64.043 63.100 -0.015 0.000 0.858 200 P CB -0.101 31.568 31.700 -0.053 0.000 0.789 201 I N -0.624 119.884 120.570 -0.104 0.000 2.202 201 I HA -0.205 3.965 4.170 -0.001 0.000 0.242 201 I C 2.308 178.307 176.117 -0.196 0.000 1.091 201 I CA 1.392 62.543 61.300 -0.249 0.000 1.368 201 I CB -0.818 36.879 38.000 -0.505 0.000 1.058 201 I HN -0.081 nan 8.210 nan 0.000 0.410 202 I N -2.062 118.478 120.570 -0.049 0.000 2.830 202 I HA -0.090 4.080 4.170 -0.001 0.000 0.263 202 I C 2.145 178.257 176.117 -0.008 0.000 1.230 202 I CA 1.083 62.388 61.300 0.008 0.000 1.480 202 I CB -0.403 37.688 38.000 0.151 0.000 1.095 202 I HN -0.009 nan 8.210 nan 0.000 0.455 203 S N 1.335 117.039 115.700 0.007 0.000 2.489 203 S HA 0.239 4.709 4.470 -0.001 0.000 0.228 203 S C 0.996 175.579 174.600 -0.028 0.000 0.995 203 S CA 0.055 58.259 58.200 0.007 0.000 0.934 203 S CB -0.427 62.791 63.200 0.030 0.000 0.771 203 S HN 0.310 nan 8.310 nan 0.000 0.522 204 L N 3.512 124.697 121.223 -0.063 0.000 2.514 204 L HA 0.113 4.453 4.340 -0.001 0.000 0.280 204 L C -1.890 174.935 176.870 -0.076 0.000 1.223 204 L CA -1.434 53.360 54.840 -0.078 0.000 0.864 204 L CB -0.183 41.804 42.059 -0.120 0.000 1.118 204 L HN 0.046 nan 8.230 nan 0.000 0.494 205 P HA 0.129 nan 4.420 nan 0.000 0.266 205 P C 0.198 177.451 177.300 -0.078 0.000 1.215 205 P CA 0.508 63.574 63.100 -0.057 0.000 0.763 205 P CB 0.786 32.461 31.700 -0.043 0.000 0.806 209 E N 1.033 121.210 120.200 -0.037 0.000 2.274 209 E HA -0.013 4.336 4.350 -0.001 0.000 0.194 209 E C 1.431 178.033 176.600 0.004 0.000 0.996 209 E CA 0.749 57.148 56.400 -0.002 0.000 0.840 209 E CB 0.184 29.882 29.700 -0.004 0.000 0.772 209 E HN 0.092 nan 8.360 nan 0.000 0.491 210 L N -0.303 120.906 121.223 -0.023 0.000 2.131 210 L HA 0.002 4.342 4.340 -0.001 0.000 0.206 210 L C 1.824 178.767 176.870 0.122 0.000 1.087 210 L CA 1.243 56.102 54.840 0.032 0.000 0.767 210 L CB -0.202 41.800 42.059 -0.095 0.000 0.917 210 L HN 0.196 nan 8.230 nan 0.000 0.441 211 L N -1.177 120.063 121.223 0.029 0.000 2.156 211 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 211 L C 2.357 179.271 176.870 0.074 0.000 1.095 211 L CA 0.915 55.752 54.840 -0.004 0.000 0.770 211 L CB -0.475 41.328 42.059 -0.427 0.000 0.914 211 L HN 0.180 nan 8.230 nan 0.000 0.439 212 K N 0.531 120.984 120.400 0.087 0.000 2.209 212 K HA -0.142 4.177 4.320 -0.001 0.000 0.204 212 K C 1.255 177.915 176.600 0.100 0.000 1.048 212 K CA 1.068 57.435 56.287 0.134 0.000 0.940 212 K CB 0.008 32.576 32.500 0.113 0.000 0.729 212 K HN 0.271 nan 8.250 nan 0.000 0.451 213 K N 0.899 121.350 120.400 0.086 0.000 2.520 213 K HA 0.100 4.420 4.320 -0.001 0.000 0.205 213 K C -0.279 176.361 176.600 0.066 0.000 1.035 213 K CA 0.276 56.607 56.287 0.073 0.000 1.188 213 K CB 0.342 32.884 32.500 0.070 0.000 0.894 213 K HN 0.013 nan 8.250 nan 0.000 0.497 214 K N 0.505 120.946 120.400 0.068 0.000 2.522 214 K HA 0.250 4.569 4.320 -0.001 0.000 0.275 214 K C -1.104 175.531 176.600 0.057 0.000 1.006 214 K CA -0.962 55.349 56.287 0.040 0.000 0.890 214 K CB 2.054 34.550 32.500 -0.007 0.000 1.475 214 K HN -0.166 nan 8.250 nan 0.000 0.441 215 K N 2.034 122.470 120.400 0.060 0.000 2.316 215 K HA 0.236 4.556 4.320 -0.001 0.000 0.289 215 K C -1.036 175.656 176.600 0.154 0.000 1.070 215 K CA -0.291 56.056 56.287 0.099 0.000 0.928 215 K CB 0.593 33.180 32.500 0.145 0.000 1.039 215 K HN 0.273 nan 8.250 nan 0.000 0.480 216 V N 5.221 125.194 119.914 0.098 0.000 2.417 216 V HA 0.325 4.445 4.120 -0.001 0.000 0.291 216 V C -0.349 175.735 176.094 -0.015 0.000 1.024 216 V CA -0.935 61.418 62.300 0.087 0.000 0.861 216 V CB 1.628 33.554 31.823 0.171 0.000 0.985 216 V HN 0.465 nan 8.190 nan 0.000 0.436 217 V N 3.595 123.452 119.914 -0.096 0.000 2.628 217 V HA 0.930 5.049 4.120 -0.001 0.000 0.306 217 V C 0.199 176.253 176.094 -0.067 0.000 1.045 217 V CA -0.382 61.782 62.300 -0.227 0.000 0.905 217 V CB 1.872 33.277 31.823 -0.698 0.000 0.997 217 V HN 1.039 nan 8.190 nan 0.000 0.436 218 A N 3.624 126.442 122.820 -0.003 0.000 2.475 218 A HA 0.886 5.206 4.320 -0.001 0.000 0.301 218 A C -1.282 176.252 177.584 -0.083 0.000 1.059 218 A CA -0.560 51.510 52.037 0.055 0.000 0.710 218 A CB 2.049 21.199 19.000 0.250 0.000 1.288 218 A HN 0.631 nan 8.150 nan 0.000 0.408 219 V N 1.560 121.426 119.914 -0.081 0.000 2.384 219 V HA 0.452 4.572 4.120 -0.001 0.000 0.287 219 V C 0.802 176.817 176.094 -0.131 0.000 1.020 219 V CA -0.549 61.626 62.300 -0.207 0.000 0.850 219 V CB 1.560 33.315 31.823 -0.113 0.000 0.987 219 V HN 0.991 nan 8.190 nan 0.000 0.436 220 S N 7.060 122.581 115.700 -0.299 0.000 2.525 220 S HA 0.153 4.623 4.470 -0.001 0.000 0.285 220 S C -0.872 173.771 174.600 0.072 0.000 1.283 220 S CA -0.610 57.606 58.200 0.027 0.000 1.072 220 S CB 0.778 64.052 63.200 0.124 0.000 0.867 220 S HN 0.727 nan 8.310 nan 0.000 0.492 221 P HA 0.193 nan 4.420 nan 0.000 0.245 221 P C -0.261 177.083 177.300 0.073 0.000 1.206 221 P CA 0.144 63.292 63.100 0.079 0.000 0.781 221 P CB 0.080 31.834 31.700 0.089 0.000 0.994 222 I N 0.825 121.457 120.570 0.103 0.000 2.359 222 I HA 0.220 4.389 4.170 -0.001 0.000 0.294 222 I C 0.799 176.980 176.117 0.107 0.000 0.987 222 I CA -0.640 60.717 61.300 0.094 0.000 1.225 222 I CB 1.596 39.653 38.000 0.096 0.000 1.366 222 I HN -0.226 nan 8.210 nan 0.000 0.466 223 I N 6.609 127.229 120.570 0.083 0.000 2.661 223 I HA 0.513 4.682 4.170 -0.001 0.000 0.292 223 I C 0.896 177.064 176.117 0.084 0.000 1.189 223 I CA -0.058 61.292 61.300 0.085 0.000 1.123 223 I CB -0.376 37.657 38.000 0.055 0.000 1.709 223 I HN 0.921 nan 8.210 nan 0.000 0.566 224 G N 4.070 112.931 108.800 0.102 0.000 2.222 224 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.218 224 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.218 224 G C 0.324 175.265 174.900 0.068 0.000 1.450 224 G CA 0.219 45.370 45.100 0.085 0.000 1.361 224 G HN 0.493 nan 8.290 nan 0.000 0.474 225 N N 1.615 120.346 118.700 0.052 0.000 2.160 225 N HA 0.608 5.348 4.740 -0.001 0.000 0.226 225 N C 0.159 175.691 175.510 0.038 0.000 1.256 225 N CA 1.278 54.351 53.050 0.038 0.000 0.890 225 N CB 1.410 39.915 38.487 0.030 0.000 1.116 225 N HN 1.723 nan 8.380 nan 0.000 0.517 226 A N 1.042 123.890 122.820 0.046 0.000 2.547 226 A HA 0.659 4.978 4.320 -0.001 0.000 0.297 226 A C -3.028 174.588 177.584 0.053 0.000 1.056 226 A CA -1.124 50.942 52.037 0.048 0.000 0.688 226 A CB 1.924 20.953 19.000 0.050 0.000 1.282 226 A HN 0.036 nan 8.150 nan 0.000 0.400 227 P HA 0.201 nan 4.420 nan 0.000 0.274 227 P C 0.922 178.253 177.300 0.053 0.000 1.237 227 P CA -0.139 62.991 63.100 0.051 0.000 0.793 227 P CB 0.885 32.612 31.700 0.044 0.000 0.977 228 V N 0.305 120.245 119.914 0.043 0.000 2.568 228 V HA -0.140 3.979 4.120 -0.001 0.000 0.253 228 V C 1.367 177.496 176.094 0.058 0.000 1.072 228 V CA 2.368 64.691 62.300 0.039 0.000 1.084 228 V CB -1.182 30.650 31.823 0.015 0.000 0.676 228 V HN 0.948 nan 8.190 nan 0.000 0.469 229 S N -2.839 112.901 115.700 0.066 0.000 2.627 229 S HA 0.624 5.094 4.470 -0.001 0.000 0.268 229 S C -0.446 174.205 174.600 0.084 0.000 1.130 229 S CA -0.007 58.258 58.200 0.109 0.000 0.819 229 S CB 1.354 64.629 63.200 0.126 0.000 1.100 229 S HN 1.763 nan 8.310 nan 0.000 0.465 230 G N 0.843 109.721 108.800 0.129 0.000 2.663 230 G HA2 0.109 4.068 3.960 -0.001 0.000 0.686 230 G HA3 0.109 4.068 3.960 -0.001 0.000 0.686 230 G C -2.717 172.150 174.900 -0.055 0.000 1.288 230 G CA -0.248 44.769 45.100 -0.139 0.000 0.836 230 G HN 0.948 nan 8.290 nan 0.000 0.584 231 P HA 0.329 nan 4.420 nan 0.000 0.253 231 P C 1.263 178.636 177.300 0.122 0.000 1.508 231 P CA 0.901 64.084 63.100 0.137 0.000 0.883 231 P CB 0.272 32.127 31.700 0.259 0.000 1.519 232 A N 0.670 123.520 122.820 0.049 0.000 2.015 232 A HA 0.006 4.326 4.320 -0.001 0.000 0.219 232 A C 2.367 179.975 177.584 0.041 0.000 1.163 232 A CA 1.614 53.668 52.037 0.028 0.000 0.646 232 A CB -1.547 17.457 19.000 0.007 0.000 0.806 232 A HN 0.321 nan 8.150 nan 0.000 0.448 233 G N -0.431 108.414 108.800 0.074 0.000 2.448 233 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.219 233 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.219 233 G C 1.659 176.599 174.900 0.068 0.000 1.127 233 G CA 1.112 46.254 45.100 0.069 0.000 0.766 233 G HN 0.595 nan 8.290 nan 0.000 0.552 234 K N -0.737 119.722 120.400 0.099 0.000 2.286 234 K HA 0.305 4.624 4.320 -0.001 0.000 0.203 234 K C 1.081 177.704 176.600 0.039 0.000 1.078 234 K CA -0.357 55.981 56.287 0.085 0.000 0.957 234 K CB 0.029 32.619 32.500 0.150 0.000 1.018 234 K HN 0.168 nan 8.250 nan 0.000 0.484 238 A N 0.140 122.944 122.820 -0.027 0.000 2.186 238 A HA -0.010 4.310 4.320 -0.001 0.000 0.219 238 A C 1.728 179.298 177.584 -0.025 0.000 1.159 238 A CA 1.675 53.696 52.037 -0.026 0.000 0.680 238 A CB -0.989 17.991 19.000 -0.034 0.000 0.787 238 A HN 0.454 nan 8.150 nan 0.000 0.467 239 C N -1.160 118.120 119.300 -0.033 0.000 3.000 239 C HA 0.515 4.974 4.460 -0.001 0.000 0.286 239 C C 1.647 176.629 174.990 -0.014 0.000 1.343 239 C CA -0.198 58.808 59.018 -0.020 0.000 1.742 239 C CB -1.092 26.628 27.740 -0.033 0.000 2.200 239 C HN 1.075 nan 8.230 nan 0.000 0.621 240 G N 1.927 110.714 108.800 -0.022 0.000 2.246 240 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.273 240 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.273 240 G C -0.376 174.507 174.900 -0.028 0.000 1.055 240 G CA -0.048 45.040 45.100 -0.019 0.000 0.851 240 G HN 0.447 nan 8.290 nan 0.000 0.500 241 I N 0.035 120.570 120.570 -0.058 0.000 2.418 241 I HA 0.360 4.529 4.170 -0.001 0.000 0.287 241 I C 0.342 176.408 176.117 -0.084 0.000 1.008 241 I CA -1.795 59.453 61.300 -0.087 0.000 1.104 241 I CB 1.629 39.519 38.000 -0.183 0.000 1.264 241 I HN 0.269 nan 8.210 nan 0.000 0.438 242 E N 5.375 125.530 120.200 -0.076 0.000 2.417 242 E HA 0.078 4.428 4.350 -0.001 0.000 0.261 242 E C -0.587 175.973 176.600 -0.066 0.000 1.000 242 E CA 0.008 56.369 56.400 -0.065 0.000 0.919 242 E CB 0.762 30.420 29.700 -0.070 0.000 0.955 242 E HN 0.349 nan 8.360 nan 0.000 0.455 243 V N 5.994 125.881 119.914 -0.044 0.000 2.157 243 V HA 0.197 4.317 4.120 -0.001 0.000 0.241 243 V C -0.034 176.054 176.094 -0.010 0.000 1.349 243 V CA 0.689 62.972 62.300 -0.029 0.000 1.319 243 V CB -1.474 30.343 31.823 -0.010 0.000 1.421 243 V HN 0.699 nan 8.190 nan 0.000 0.501 244 S N 1.686 117.378 115.700 -0.013 0.000 2.615 244 S HA 0.588 5.057 4.470 -0.001 0.000 0.269 244 S C -0.290 174.334 174.600 0.041 0.000 1.161 244 S CA -0.749 57.459 58.200 0.013 0.000 0.817 244 S CB 1.582 64.773 63.200 -0.016 0.000 1.131 244 S HN 0.307 nan 8.310 nan 0.000 0.467 248 V N 2.459 122.291 119.914 -0.137 0.000 2.332 248 V HA -0.060 4.060 4.120 -0.001 0.000 0.248 248 V C 3.292 179.215 176.094 -0.286 0.000 1.055 248 V CA 2.967 65.170 62.300 -0.161 0.000 1.038 248 V CB -1.007 30.886 31.823 0.118 0.000 0.651 248 V HN 0.570 nan 8.190 nan 0.000 0.450 249 A N -0.287 122.262 122.820 -0.452 0.000 1.883 249 A HA -0.270 4.050 4.320 -0.001 0.000 0.217 249 A C 2.190 179.565 177.584 -0.349 0.000 1.186 249 A CA 2.032 53.680 52.037 -0.649 0.000 0.624 249 A CB -0.533 17.931 19.000 -0.892 0.000 0.822 249 A HN 0.630 nan 8.150 nan 0.000 0.444 250 E N -1.902 118.123 120.200 -0.292 0.000 2.153 250 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 250 E C 1.823 178.329 176.600 -0.156 0.000 0.988 250 E CA 1.238 57.514 56.400 -0.206 0.000 0.811 250 E CB -0.265 29.331 29.700 -0.173 0.000 0.746 250 E HN 0.764 nan 8.360 nan 0.000 0.466 251 Y N -0.120 119.979 120.300 -0.336 0.000 2.181 251 Y HA -0.237 4.313 4.550 -0.000 0.000 0.288 251 Y C 1.301 177.014 175.900 -0.311 0.000 1.146 251 Y CA 1.416 59.303 58.100 -0.355 0.000 1.164 251 Y CB 0.010 38.159 38.460 -0.519 0.000 0.982 251 Y HN 0.061 nan 8.280 nan 0.000 0.515 252 Y N 0.042 120.223 120.300 -0.197 0.000 2.466 252 Y HA 0.062 4.611 4.550 -0.001 0.000 0.272 252 Y C 2.305 177.755 175.900 -0.749 0.000 1.169 252 Y CA 0.083 57.834 58.100 -0.582 0.000 1.285 252 Y CB -1.066 37.146 38.460 -0.413 0.000 1.078 252 Y HN 0.250 nan 8.280 nan 0.000 0.523 253 Q N 1.197 120.820 119.800 -0.295 0.000 2.165 253 Q HA -0.346 3.994 4.340 -0.001 0.000 0.215 253 Q C 0.963 176.827 176.000 -0.227 0.000 1.010 253 Q CA 2.659 58.323 55.803 -0.232 0.000 0.896 253 Q CB -0.204 28.431 28.738 -0.171 0.000 0.956 253 Q HN 0.403 nan 8.270 nan 0.000 0.413 254 D N -0.975 119.300 120.400 -0.210 0.000 2.271 254 D HA -0.170 4.470 4.640 -0.001 0.000 0.207 254 D C 0.858 177.204 176.300 0.077 0.000 0.983 254 D CA 1.717 55.700 54.000 -0.029 0.000 0.878 254 D CB -0.020 40.852 40.800 0.121 0.000 0.920 254 D HN 0.622 nan 8.370 nan 0.000 0.479 255 F N -2.846 117.138 119.950 0.056 0.000 3.022 255 F HA 0.318 4.845 4.527 -0.001 0.000 0.351 255 F C -0.250 175.583 175.800 0.056 0.000 1.170 255 F CA -0.931 57.101 58.000 0.053 0.000 1.066 255 F CB -0.250 38.781 39.000 0.053 0.000 1.297 255 F HN -0.279 nan 8.300 nan 0.000 0.519 256 L N 2.779 123.864 121.223 -0.230 0.000 2.313 256 L HA 0.389 4.729 4.340 -0.001 0.000 0.282 256 L C 0.590 177.484 176.870 0.039 0.000 1.092 256 L CA 0.518 55.321 54.840 -0.061 0.000 0.831 256 L CB 0.407 42.424 42.059 -0.071 0.000 1.159 256 L HN 0.154 nan 8.230 nan 0.000 0.442 257 D N 3.279 123.719 120.400 0.067 0.000 2.269 257 D HA 0.092 4.731 4.640 -0.001 0.000 0.220 257 D C -0.129 176.226 176.300 0.091 0.000 0.962 257 D CA 0.964 55.004 54.000 0.068 0.000 0.884 257 D CB 0.518 41.327 40.800 0.013 0.000 1.023 257 D HN 0.302 nan 8.370 nan 0.000 0.484 258 V N 1.171 121.108 119.914 0.039 0.000 2.656 258 V HA 0.377 4.497 4.120 -0.001 0.000 0.307 258 V C -1.049 175.128 176.094 0.138 0.000 1.051 258 V CA -0.913 61.415 62.300 0.046 0.000 0.893 258 V CB 2.494 34.237 31.823 -0.133 0.000 0.999 258 V HN -0.073 nan 8.190 nan 0.000 0.426 259 F N 4.038 123.991 119.950 0.006 0.000 2.520 259 F HA 0.798 5.324 4.527 -0.000 0.000 0.322 259 F C -0.590 175.234 175.800 0.039 0.000 1.103 259 F CA -0.797 57.228 58.000 0.043 0.000 0.926 259 F CB 2.060 41.117 39.000 0.095 0.000 1.154 259 F HN 0.237 nan 8.300 nan 0.000 0.453 260 V N 7.565 127.124 119.914 -0.591 0.000 2.376 260 V HA 0.375 4.495 4.120 -0.001 0.000 0.287 260 V C -0.671 175.121 176.094 -0.504 0.000 1.015 260 V CA -0.588 61.453 62.300 -0.432 0.000 0.834 260 V CB 0.668 32.303 31.823 -0.313 0.000 1.001 260 V HN 0.578 nan 8.190 nan 0.000 0.428 261 F N 0.937 120.600 119.950 -0.478 0.000 2.572 261 F HA 0.696 5.223 4.527 -0.000 0.000 0.342 261 F C 0.160 175.872 175.800 -0.148 0.000 1.064 261 F CA -1.773 56.056 58.000 -0.284 0.000 1.008 261 F CB 0.488 39.455 39.000 -0.056 0.000 1.303 261 F HN 0.383 nan 8.300 nan 0.000 0.492 262 D N 0.613 121.024 120.400 0.017 0.000 2.368 262 D HA 0.017 4.657 4.640 -0.001 0.000 0.240 262 D C 0.724 176.955 176.300 -0.115 0.000 1.169 262 D CA 0.261 54.225 54.000 -0.060 0.000 0.906 262 D CB 1.117 41.934 40.800 0.029 0.000 1.187 262 D HN 0.778 nan 8.370 nan 0.000 0.435 263 E N 1.872 122.000 120.200 -0.121 0.000 2.031 263 E HA -0.221 4.128 4.350 -0.001 0.000 0.193 263 E C 1.952 178.543 176.600 -0.015 0.000 0.994 263 E CA 0.953 57.289 56.400 -0.106 0.000 0.800 263 E CB 0.063 29.713 29.700 -0.083 0.000 0.752 263 E HN 0.302 nan 8.360 nan 0.000 0.447 264 R N 1.355 121.863 120.500 0.014 0.000 2.133 264 R HA -0.174 4.166 4.340 -0.001 0.000 0.247 264 R C 1.845 178.201 176.300 0.092 0.000 1.151 264 R CA 1.703 57.830 56.100 0.046 0.000 0.971 264 R CB -0.530 29.797 30.300 0.044 0.000 0.866 264 R HN 0.262 nan 8.270 nan 0.000 0.447 265 D N -0.049 120.444 120.400 0.154 0.000 2.104 265 D HA -0.172 4.468 4.640 -0.001 0.000 0.194 265 D C 0.415 176.856 176.300 0.235 0.000 0.994 265 D CA 1.019 55.158 54.000 0.232 0.000 0.830 265 D CB -0.188 40.856 40.800 0.407 0.000 0.959 265 D HN -0.059 nan 8.370 nan 0.000 0.452 266 R N 0.234 120.892 120.500 0.263 0.000 3.127 266 R HA -0.172 4.168 4.340 -0.001 0.000 0.247 266 R C -1.095 175.369 176.300 0.274 0.000 0.896 266 R CA 0.398 56.632 56.100 0.225 0.000 0.624 266 R CB -1.902 28.471 30.300 0.121 0.000 1.154 266 R HN 0.161 nan 8.270 nan 0.000 0.474 267 A N 1.092 124.177 122.820 0.442 0.000 2.269 267 A HA 0.452 4.772 4.320 -0.001 0.000 0.319 267 A C -0.325 177.477 177.584 0.362 0.000 1.110 267 A CA -0.056 52.182 52.037 0.335 0.000 0.847 267 A CB 0.663 19.837 19.000 0.290 0.000 1.161 267 A HN 0.476 nan 8.150 nan 0.000 0.497 268 D N 0.747 121.300 120.400 0.255 0.000 2.380 268 D HA 0.101 4.741 4.640 -0.001 0.000 0.270 268 D C 1.059 177.608 176.300 0.415 0.000 1.363 268 D CA 0.143 54.290 54.000 0.246 0.000 1.057 268 D CB 0.350 41.226 40.800 0.127 0.000 1.096 268 D HN 0.492 nan 8.370 nan 0.000 0.524 269 E N 2.796 123.245 120.200 0.416 0.000 2.333 269 E HA -0.174 4.176 4.350 -0.001 0.000 0.198 269 E C 1.611 178.470 176.600 0.431 0.000 1.007 269 E CA 0.878 57.541 56.400 0.438 0.000 0.845 269 E CB -0.633 29.214 29.700 0.245 0.000 0.766 269 E HN 0.641 nan 8.360 nan 0.000 0.507 270 F N 0.456 120.501 119.950 0.159 0.000 2.416 270 F HA 0.121 4.648 4.527 -0.001 0.000 0.296 270 F C 2.238 178.065 175.800 0.045 0.000 1.099 270 F CA 0.329 58.376 58.000 0.077 0.000 1.427 270 F CB 0.172 39.198 39.000 0.043 0.000 1.079 270 F HN 0.230 nan 8.300 nan 0.000 0.536 271 A N 0.385 123.311 122.820 0.177 0.000 1.898 271 A HA -0.185 4.135 4.320 -0.001 0.000 0.216 271 A C 1.751 179.255 177.584 -0.133 0.000 1.181 271 A CA 1.269 53.260 52.037 -0.077 0.000 0.620 271 A CB -1.280 17.602 19.000 -0.197 0.000 0.819 271 A HN 0.378 nan 8.150 nan 0.000 0.442 272 F N 0.504 120.428 119.950 -0.044 0.000 2.171 272 F HA -0.142 4.384 4.527 -0.001 0.000 0.300 272 F C 2.477 178.239 175.800 -0.064 0.000 1.090 272 F CA 1.488 59.441 58.000 -0.078 0.000 1.293 272 F CB -0.200 38.784 39.000 -0.027 0.000 1.013 272 F HN 0.181 nan 8.300 nan 0.000 0.486 273 E N 0.253 120.551 120.200 0.164 0.000 2.153 273 E HA -0.170 4.179 4.350 -0.001 0.000 0.194 273 E C 2.294 178.869 176.600 -0.040 0.000 0.988 273 E CA 0.789 57.212 56.400 0.039 0.000 0.811 273 E CB -0.319 29.447 29.700 0.110 0.000 0.746 273 E HN 0.450 nan 8.360 nan 0.000 0.466 274 R N 0.160 120.610 120.500 -0.084 0.000 2.096 274 R HA -0.026 4.314 4.340 -0.001 0.000 0.235 274 R C 2.496 178.733 176.300 -0.105 0.000 1.127 274 R CA 0.722 56.744 56.100 -0.130 0.000 0.968 274 R CB -0.249 29.948 30.300 -0.172 0.000 0.861 274 R HN 0.162 nan 8.270 nan 0.000 0.440 275 L N -0.613 120.546 121.223 -0.105 0.000 2.362 275 L HA 0.003 4.343 4.340 -0.001 0.000 0.219 275 L C 1.076 177.908 176.870 -0.063 0.000 1.134 275 L CA 0.866 55.643 54.840 -0.105 0.000 0.807 275 L CB -0.118 41.857 42.059 -0.139 0.000 0.927 275 L HN 0.524 nan 8.230 nan 0.000 0.447 276 G N 0.066 108.843 108.800 -0.040 0.000 2.167 276 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.194 276 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.194 276 G C -0.079 174.836 174.900 0.025 0.000 1.027 276 G CA -0.201 44.890 45.100 -0.014 0.000 0.717 276 G HN 0.439 nan 8.290 nan 0.000 0.501 277 C N -1.245 118.075 119.300 0.035 0.000 2.985 277 C HA 0.820 5.280 4.460 -0.001 0.000 0.314 277 C C -0.033 175.023 174.990 0.110 0.000 1.215 277 C CA -1.652 57.438 59.018 0.120 0.000 1.414 277 C CB 0.816 28.628 27.740 0.119 0.000 1.842 277 C HN 0.461 nan 8.230 nan 0.000 0.477 278 H N 1.666 120.785 119.070 0.082 0.000 2.646 278 H HA 0.653 5.208 4.556 -0.001 0.000 0.325 278 H C 0.536 175.917 175.328 0.088 0.000 1.075 278 H CA 1.250 57.344 56.048 0.078 0.000 1.421 278 H CB 1.119 30.898 29.762 0.027 0.000 1.461 278 H HN 1.102 nan 8.280 nan 0.000 0.525 279 A N 2.467 125.384 122.820 0.162 0.000 2.374 279 A HA 0.727 5.047 4.320 -0.001 0.000 0.317 279 A C -0.535 177.078 177.584 0.048 0.000 1.094 279 A CA -0.493 51.609 52.037 0.109 0.000 0.765 279 A CB 1.058 19.984 19.000 -0.124 0.000 1.268 279 A HN 0.753 nan 8.150 nan 0.000 0.438 280 S N 1.319 116.984 115.700 -0.058 0.000 2.588 280 S HA 0.803 5.273 4.470 -0.001 0.000 0.275 280 S C -0.639 173.648 174.600 -0.523 0.000 1.130 280 S CA -0.935 57.136 58.200 -0.215 0.000 0.855 280 S CB 1.507 64.619 63.200 -0.148 0.000 1.116 280 S HN 0.786 nan 8.310 nan 0.000 0.472 281 R N 0.060 120.218 120.500 -0.569 0.000 2.758 281 R HA 0.934 5.274 4.340 -0.001 0.000 0.265 281 R C -0.391 175.681 176.300 -0.382 0.000 1.016 281 R CA -0.571 55.110 56.100 -0.698 0.000 1.040 281 R CB 1.871 31.756 30.300 -0.692 0.000 1.152 281 R HN 1.035 nan 8.270 nan 0.000 0.503 282 A N 0.586 123.210 122.820 -0.326 0.000 2.515 282 A HA 0.205 4.525 4.320 -0.001 0.000 0.292 282 A C -1.902 175.587 177.584 -0.159 0.000 1.065 282 A CA -0.772 51.145 52.037 -0.201 0.000 0.641 282 A CB 1.361 20.255 19.000 -0.177 0.000 1.306 282 A HN 0.610 nan 8.150 nan 0.000 0.441 283 D N 1.125 121.459 120.400 -0.110 0.000 2.393 283 D HA 0.378 5.018 4.640 -0.001 0.000 0.232 283 D C 1.366 177.621 176.300 -0.075 0.000 1.192 283 D CA 0.784 54.736 54.000 -0.080 0.000 0.882 283 D CB 0.713 41.478 40.800 -0.059 0.000 1.038 283 D HN 0.601 nan 8.370 nan 0.000 0.499 284 T N 1.286 115.797 114.554 -0.072 0.000 3.129 284 T HA 0.122 4.472 4.350 -0.001 0.000 0.251 284 T C 1.173 175.842 174.700 -0.052 0.000 1.117 284 T CA -0.312 61.748 62.100 -0.066 0.000 1.034 284 T CB -0.046 68.784 68.868 -0.062 0.000 0.968 284 T HN 0.286 nan 8.240 nan 0.000 0.526 288 S N -0.711 115.005 115.700 0.026 0.000 2.611 288 S HA 0.545 5.014 4.470 -0.001 0.000 0.268 288 S C 0.618 175.247 174.600 0.048 0.000 1.156 288 S CA 0.080 58.312 58.200 0.053 0.000 0.817 288 S CB 1.028 64.249 63.200 0.035 0.000 1.122 288 S HN -0.039 nan 8.310 nan 0.000 0.466 289 T N 1.499 116.093 114.554 0.068 0.000 2.720 289 T HA -0.078 4.272 4.350 -0.001 0.000 0.268 289 T C 1.526 176.240 174.700 0.022 0.000 1.037 289 T CA 1.806 63.940 62.100 0.057 0.000 1.144 289 T CB -0.502 68.399 68.868 0.055 0.000 0.864 289 T HN 0.622 nan 8.240 nan 0.000 0.444 290 E N 1.110 121.320 120.200 0.016 0.000 2.085 290 E HA -0.117 4.232 4.350 -0.001 0.000 0.194 290 E C 2.376 178.974 176.600 -0.004 0.000 0.994 290 E CA 0.961 57.364 56.400 0.004 0.000 0.801 290 E CB -0.145 29.557 29.700 0.003 0.000 0.743 290 E HN 0.323 nan 8.360 nan 0.000 0.453 291 K N 0.430 120.827 120.400 -0.005 0.000 2.097 291 K HA -0.003 4.317 4.320 -0.001 0.000 0.206 291 K C 2.317 178.902 176.600 -0.025 0.000 1.049 291 K CA 0.617 56.894 56.287 -0.017 0.000 0.933 291 K CB -0.378 32.111 32.500 -0.019 0.000 0.717 291 K HN -0.032 nan 8.250 nan 0.000 0.442 292 S N 1.128 116.814 115.700 -0.023 0.000 2.356 292 S HA -0.128 4.342 4.470 -0.001 0.000 0.223 292 S C 1.943 176.531 174.600 -0.020 0.000 1.032 292 S CA 1.269 59.450 58.200 -0.031 0.000 1.005 292 S CB -0.063 63.119 63.200 -0.029 0.000 0.867 292 S HN 0.335 nan 8.310 nan 0.000 0.449 293 K N 1.229 121.623 120.400 -0.010 0.000 2.063 293 K HA -0.150 4.170 4.320 -0.001 0.000 0.208 293 K C 1.873 178.466 176.600 -0.011 0.000 1.048 293 K CA 1.489 57.772 56.287 -0.006 0.000 0.928 293 K CB -0.110 32.389 32.500 -0.002 0.000 0.713 293 K HN 0.396 nan 8.250 nan 0.000 0.442 294 E N 0.348 120.538 120.200 -0.017 0.000 2.150 294 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 294 E C 1.932 178.513 176.600 -0.032 0.000 0.985 294 E CA 0.831 57.218 56.400 -0.023 0.000 0.814 294 E CB -0.033 29.651 29.700 -0.026 0.000 0.752 294 E HN 0.225 nan 8.360 nan 0.000 0.466 295 L N 0.632 121.833 121.223 -0.036 0.000 2.179 295 L HA 0.060 4.400 4.340 -0.001 0.000 0.208 295 L C 2.131 178.981 176.870 -0.033 0.000 1.096 295 L CA 1.454 56.266 54.840 -0.047 0.000 0.779 295 L CB -0.351 41.675 42.059 -0.056 0.000 0.922 295 L HN -0.020 nan 8.230 nan 0.000 0.443 296 A N -0.560 122.250 122.820 -0.016 0.000 1.930 296 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 296 A C 2.133 179.725 177.584 0.013 0.000 1.175 296 A CA 1.671 53.711 52.037 0.006 0.000 0.627 296 A CB -0.537 18.471 19.000 0.013 0.000 0.815 296 A HN 0.592 nan 8.150 nan 0.000 0.443 297 E N -0.237 119.964 120.200 0.001 0.000 2.077 297 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 297 E C 1.859 178.457 176.600 -0.003 0.000 0.989 297 E CA 1.260 57.662 56.400 0.003 0.000 0.800 297 E CB -0.318 29.379 29.700 -0.005 0.000 0.746 297 E HN 0.692 nan 8.360 nan 0.000 0.452 298 I N 0.786 121.341 120.570 -0.025 0.000 2.286 298 I HA -0.254 3.916 4.170 -0.001 0.000 0.248 298 I C 2.328 178.417 176.117 -0.047 0.000 1.115 298 I CA 0.757 62.030 61.300 -0.046 0.000 1.392 298 I CB -0.152 37.804 38.000 -0.074 0.000 1.065 298 I HN -0.003 nan 8.210 nan 0.000 0.418 299 V N 0.244 120.140 119.914 -0.030 0.000 2.358 299 V HA -0.222 3.898 4.120 -0.001 0.000 0.246 299 V C 2.422 178.561 176.094 0.076 0.000 1.047 299 V CA 1.455 63.743 62.300 -0.019 0.000 1.035 299 V CB -0.321 31.518 31.823 0.026 0.000 0.658 299 V HN 0.224 nan 8.190 nan 0.000 0.452 300 V N -0.132 119.854 119.914 0.120 0.000 2.343 300 V HA -0.323 3.797 4.120 -0.001 0.000 0.247 300 V C 2.499 178.675 176.094 0.136 0.000 1.051 300 V CA 2.323 64.731 62.300 0.181 0.000 1.036 300 V CB -0.715 31.163 31.823 0.092 0.000 0.654 300 V HN 0.592 nan 8.190 nan 0.000 0.451 301 Q N 0.735 120.566 119.800 0.052 0.000 2.181 301 Q HA -0.165 4.175 4.340 -0.001 0.000 0.205 301 Q C 2.061 178.060 176.000 -0.001 0.000 0.980 301 Q CA 2.157 57.974 55.803 0.022 0.000 0.862 301 Q CB -0.600 28.134 28.738 -0.006 0.000 0.905 301 Q HN 0.604 nan 8.270 nan 0.000 0.429 302 A N -0.802 121.986 122.820 -0.053 0.000 1.972 302 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 302 A C 1.761 179.234 177.584 -0.185 0.000 1.169 302 A CA 1.353 53.295 52.037 -0.158 0.000 0.635 302 A CB -0.767 18.072 19.000 -0.268 0.000 0.810 302 A HN 0.471 nan 8.150 nan 0.000 0.446 303 F N -0.257 119.663 119.950 -0.049 0.000 2.234 303 F HA 0.040 4.566 4.527 -0.001 0.000 0.296 303 F C 2.065 177.840 175.800 -0.042 0.000 1.089 303 F CA 0.989 58.957 58.000 -0.053 0.000 1.343 303 F CB -0.329 38.641 39.000 -0.050 0.000 1.040 303 F HN 0.081 nan 8.300 nan 0.000 0.498 304 L N -0.660 120.656 121.223 0.155 0.000 2.056 304 L HA -0.110 4.229 4.340 -0.001 0.000 0.207 304 L C 0.991 177.899 176.870 0.063 0.000 1.078 304 L CA 0.894 55.788 54.840 0.090 0.000 0.749 304 L CB -0.646 41.451 42.059 0.063 0.000 0.901 304 L HN 0.026 nan 8.230 nan 0.000 0.433 305 E N -0.601 119.617 120.200 0.031 0.000 2.409 305 E HA 0.034 4.384 4.350 -0.001 0.000 0.257 305 E C -0.393 176.222 176.600 0.025 0.000 1.150 305 E CA 0.049 56.462 56.400 0.022 0.000 0.942 305 E CB 0.675 30.367 29.700 -0.014 0.000 0.979 305 E HN 0.129 nan 8.360 nan 0.000 0.447 306 H N 0.000 119.037 119.070 -0.054 0.000 2.539 306 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 306 H CA 0.000 56.003 56.048 -0.075 0.000 1.023 306 H CB 0.000 29.739 29.762 -0.038 0.000 1.292 306 H HN 0.000 nan 8.280 nan 0.000 0.496