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 3bo0_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKLIPILEKI PEVELPVKEI TFKEKLKWTG IVLVLYFIMG CIDVYTAGAQ DATA SEQUENCE IPAIFEFWQT ITASRIGTLI TLGIGPIVTA GIIMQLLVGS GIIQMDLSIP DATA SEQUENCE ENRALFQGCQ KLLSIIMCFV EAVLFVGAGA FGILTPLLAF LVIIQIAFGS DATA SEQUENCE IILIYLDEIV SKYGIGSGIG LFIAAGVSQT IFVGALGPEG YLWKFLNSLI DATA SEQUENCE QGVPNIEYIA PIIGTIIVFL MVVYAECMRR RIVVNYAKRQ QGRRVYAAQS DATA SEQUENCE THLPLKVVYV SNIPVILAAA LFANIQLWGL ALYRMGIPIL GHYEGGRAVD DATA SEQUENCE GIAYYLSTPY GLSSVISDPI HAIVYMIAMI ITCVMFGIFW VETTGLDPKS DATA SEQUENCE MAKRIKKSGA FVPGIRPGEQ TAKYIEHRLK RYIPPLTVMS SAFVGFLATI DATA SEQUENCE ANFIGALGGG TGVLLTVSIV YRMYEQLLRE KVSELHPAIA KL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.611 176.600 0.019 0.000 0.988 2 K CA 0.000 56.296 56.287 0.015 0.000 0.838 2 K CB 0.000 32.508 32.500 0.014 0.000 1.064 3 K N 1.050 121.462 120.400 0.019 0.000 2.571 3 K HA 0.356 4.676 4.320 -0.001 0.000 0.289 3 K C -0.033 176.580 176.600 0.022 0.000 1.028 3 K CA -0.767 55.534 56.287 0.022 0.000 0.895 3 K CB 1.198 33.713 32.500 0.025 0.000 1.534 3 K HN 0.577 nan 8.250 nan 0.000 0.421 4 L N 2.468 123.705 121.223 0.024 0.000 2.869 4 L HA 0.071 4.411 4.340 -0.001 0.000 0.259 4 L C 1.665 178.549 176.870 0.022 0.000 1.162 4 L CA 0.237 55.091 54.840 0.023 0.000 0.975 4 L CB -1.009 41.065 42.059 0.025 0.000 1.217 4 L HN 0.458 nan 8.230 nan 0.000 0.418 5 I N 0.679 121.262 120.570 0.021 0.000 2.315 5 I HA -0.212 3.957 4.170 -0.001 0.000 0.251 5 I C 0.076 176.205 176.117 0.020 0.000 1.125 5 I CA 1.195 62.507 61.300 0.020 0.000 1.392 5 I CB -1.645 36.366 38.000 0.018 0.000 1.065 5 I HN 0.365 nan 8.210 nan 0.000 0.424 6 P HA -0.180 nan 4.420 nan 0.000 0.210 6 P C 1.834 179.146 177.300 0.021 0.000 1.189 6 P CA 1.741 64.852 63.100 0.019 0.000 0.920 6 P CB -0.161 31.549 31.700 0.017 0.000 0.782 7 I N -0.511 120.072 120.570 0.022 0.000 2.361 7 I HA -0.153 4.017 4.170 -0.001 0.000 0.251 7 I C 2.721 178.854 176.117 0.028 0.000 1.133 7 I CA 0.849 62.163 61.300 0.024 0.000 1.413 7 I CB -1.697 36.317 38.000 0.024 0.000 1.073 7 I HN -0.038 nan 8.210 nan 0.000 0.424 8 L N 1.018 122.257 121.223 0.027 0.000 2.079 8 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 8 L C 2.298 179.185 176.870 0.027 0.000 1.081 8 L CA 1.636 56.492 54.840 0.027 0.000 0.752 8 L CB -0.171 41.901 42.059 0.023 0.000 0.896 8 L HN 0.214 nan 8.230 nan 0.000 0.433 9 E N -0.716 119.499 120.200 0.025 0.000 2.427 9 E HA -0.197 4.152 4.350 -0.001 0.000 0.196 9 E C 1.748 178.366 176.600 0.029 0.000 1.028 9 E CA 0.334 56.749 56.400 0.025 0.000 0.864 9 E CB 0.236 29.949 29.700 0.021 0.000 0.813 9 E HN 0.251 nan 8.360 nan 0.000 0.514 10 K N 0.741 121.160 120.400 0.031 0.000 2.243 10 K HA 0.086 4.405 4.320 -0.001 0.000 0.201 10 K C 0.325 176.953 176.600 0.046 0.000 1.051 10 K CA 0.163 56.471 56.287 0.034 0.000 0.970 10 K CB 0.291 32.808 32.500 0.030 0.000 0.755 10 K HN -0.017 nan 8.250 nan 0.000 0.465 11 I N 3.666 124.268 120.570 0.053 0.000 2.483 11 I HA 0.038 4.208 4.170 -0.001 0.000 0.291 11 I C -1.891 174.285 176.117 0.099 0.000 1.112 11 I CA -1.776 59.573 61.300 0.082 0.000 1.350 11 I CB 0.300 38.347 38.000 0.079 0.000 1.419 11 I HN 0.087 nan 8.210 nan 0.000 0.523 12 P HA -0.013 nan 4.420 nan 0.000 0.271 12 P C -0.341 177.018 177.300 0.097 0.000 1.228 12 P CA 0.207 63.399 63.100 0.153 0.000 0.797 12 P CB 0.651 32.494 31.700 0.238 0.000 0.914 13 E N -0.372 119.841 120.200 0.021 0.000 2.415 13 E HA 0.564 4.914 4.350 -0.001 0.000 0.255 13 E C -1.713 174.826 176.600 -0.102 0.000 0.936 13 E CA -0.692 55.650 56.400 -0.098 0.000 0.876 13 E CB 1.055 30.721 29.700 -0.057 0.000 1.696 13 E HN 0.027 nan 8.360 nan 0.000 0.435 14 V N 1.890 121.735 119.914 -0.116 0.000 2.495 14 V HA 0.333 4.452 4.120 -0.001 0.000 0.298 14 V C -0.310 175.780 176.094 -0.008 0.000 1.031 14 V CA -0.918 61.329 62.300 -0.089 0.000 0.871 14 V CB 1.519 33.251 31.823 -0.152 0.000 0.988 14 V HN 0.620 nan 8.190 nan 0.000 0.432 15 E N 5.795 126.013 120.200 0.030 0.000 2.238 15 E HA 0.082 4.431 4.350 -0.001 0.000 0.264 15 E C -0.602 176.091 176.600 0.155 0.000 1.136 15 E CA -0.311 56.136 56.400 0.079 0.000 0.929 15 E CB 0.533 30.285 29.700 0.086 0.000 1.010 15 E HN 0.696 nan 8.360 nan 0.000 0.440 16 L N 3.957 125.229 121.223 0.082 0.000 2.268 16 L HA 0.538 4.878 4.340 -0.001 0.000 0.289 16 L C -2.282 174.578 176.870 -0.016 0.000 1.064 16 L CA -2.107 52.753 54.840 0.033 0.000 0.824 16 L CB 0.393 42.450 42.059 -0.004 0.000 1.202 16 L HN 0.167 nan 8.230 nan 0.000 0.433 17 P HA 0.168 nan 4.420 nan 0.000 0.280 17 P C 0.539 177.794 177.300 -0.074 0.000 1.244 17 P CA -0.494 62.571 63.100 -0.058 0.000 0.784 17 P CB 1.805 33.463 31.700 -0.070 0.000 0.913 18 V N 1.966 121.857 119.914 -0.038 0.000 3.646 18 V HA -0.004 4.116 4.120 -0.001 0.000 0.277 18 V C 1.223 177.300 176.094 -0.029 0.000 1.274 18 V CA 0.689 62.969 62.300 -0.033 0.000 1.164 18 V CB -0.989 30.823 31.823 -0.018 0.000 0.926 18 V HN 0.493 nan 8.190 nan 0.000 0.442 19 K N 1.260 121.641 120.400 -0.032 0.000 2.386 19 K HA 0.187 4.506 4.320 -0.001 0.000 0.249 19 K C 0.521 177.106 176.600 -0.025 0.000 1.055 19 K CA -0.315 55.960 56.287 -0.020 0.000 0.930 19 K CB 0.352 32.847 32.500 -0.008 0.000 1.230 19 K HN 0.360 nan 8.250 nan 0.000 0.507 20 E N 1.781 121.975 120.200 -0.011 0.000 2.129 20 E HA 0.101 4.450 4.350 -0.001 0.000 0.283 20 E C -0.818 175.781 176.600 -0.003 0.000 1.080 20 E CA -0.462 55.935 56.400 -0.005 0.000 0.867 20 E CB 0.030 29.733 29.700 0.005 0.000 1.056 20 E HN 0.248 nan 8.360 nan 0.000 0.404 21 I N 2.720 123.283 120.570 -0.012 0.000 2.377 21 I HA 0.178 4.348 4.170 -0.001 0.000 0.282 21 I C 0.192 176.330 176.117 0.034 0.000 1.091 21 I CA -0.955 60.343 61.300 -0.002 0.000 1.207 21 I CB 0.348 38.310 38.000 -0.063 0.000 1.429 21 I HN 0.214 nan 8.210 nan 0.000 0.491 22 T N 0.413 114.998 114.554 0.053 0.000 2.932 22 T HA 0.086 4.436 4.350 -0.001 0.000 0.312 22 T C 0.975 175.748 174.700 0.122 0.000 1.071 22 T CA -0.219 61.933 62.100 0.086 0.000 1.128 22 T CB 0.643 69.556 68.868 0.075 0.000 0.984 22 T HN 0.480 nan 8.240 nan 0.000 0.549 23 F N 2.457 122.410 119.950 0.004 0.000 2.063 23 F HA -0.198 4.328 4.527 -0.001 0.000 0.298 23 F C 2.374 178.185 175.800 0.019 0.000 1.105 23 F CA 1.876 59.880 58.000 0.007 0.000 1.215 23 F CB -0.363 38.634 39.000 -0.006 0.000 0.972 23 F HN 0.626 nan 8.300 nan 0.000 0.483 24 K N -0.171 120.350 120.400 0.203 0.000 2.113 24 K HA -0.240 4.079 4.320 -0.001 0.000 0.208 24 K C 2.003 178.595 176.600 -0.014 0.000 1.047 24 K CA 2.065 58.402 56.287 0.084 0.000 0.928 24 K CB -0.327 32.233 32.500 0.100 0.000 0.716 24 K HN 0.508 nan 8.250 nan 0.000 0.446 25 E N 0.460 120.664 120.200 0.008 0.000 2.086 25 E HA -0.086 4.264 4.350 -0.001 0.000 0.190 25 E C 1.887 178.546 176.600 0.100 0.000 0.975 25 E CA 0.647 57.054 56.400 0.012 0.000 0.813 25 E CB 0.152 29.884 29.700 0.053 0.000 0.768 25 E HN 0.198 nan 8.360 nan 0.000 0.457 26 K N 0.768 121.203 120.400 0.058 0.000 2.103 26 K HA -0.149 4.171 4.320 -0.001 0.000 0.207 26 K C 2.199 178.792 176.600 -0.012 0.000 1.048 26 K CA 0.782 57.103 56.287 0.056 0.000 0.930 26 K CB -0.095 32.355 32.500 -0.085 0.000 0.716 26 K HN 0.095 nan 8.250 nan 0.000 0.444 27 L N 1.279 122.395 121.223 -0.177 0.000 1.948 27 L HA -0.245 4.094 4.340 -0.001 0.000 0.212 27 L C 2.197 179.038 176.870 -0.048 0.000 1.074 27 L CA 1.610 56.337 54.840 -0.189 0.000 0.753 27 L CB -0.211 41.677 42.059 -0.285 0.000 0.888 27 L HN 0.088 nan 8.230 nan 0.000 0.432 28 K N -1.187 119.186 120.400 -0.046 0.000 2.160 28 K HA -0.266 4.054 4.320 -0.001 0.000 0.206 28 K C 1.781 178.383 176.600 0.004 0.000 1.047 28 K CA 2.104 58.362 56.287 -0.049 0.000 0.930 28 K CB -0.343 32.090 32.500 -0.112 0.000 0.720 28 K HN 0.376 nan 8.250 nan 0.000 0.450 29 W N 1.241 122.526 121.300 -0.025 0.000 2.348 29 W HA -0.220 4.439 4.660 -0.001 0.000 0.324 29 W C 2.561 179.064 176.519 -0.027 0.000 1.209 29 W CA 1.351 58.698 57.345 0.003 0.000 1.275 29 W CB -0.653 28.838 29.460 0.051 0.000 1.175 29 W HN 0.024 nan 8.180 nan 0.000 0.461 30 T N -0.011 114.688 114.554 0.241 0.000 2.594 30 T HA -0.340 4.010 4.350 -0.001 0.000 0.266 30 T C 1.699 176.426 174.700 0.046 0.000 1.070 30 T CA 2.156 64.295 62.100 0.064 0.000 1.166 30 T CB -1.407 67.445 68.868 -0.026 0.000 0.862 30 T HN 0.430 nan 8.240 nan 0.000 0.436 31 G N 0.792 109.612 108.800 0.033 0.000 2.503 31 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.221 31 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.221 31 G C 1.545 176.470 174.900 0.042 0.000 1.131 31 G CA 1.057 46.166 45.100 0.015 0.000 0.756 31 G HN 0.490 nan 8.290 nan 0.000 0.572 32 I N 0.893 121.516 120.570 0.089 0.000 2.315 32 I HA -0.111 4.059 4.170 -0.001 0.000 0.248 32 I C 2.788 178.984 176.117 0.131 0.000 1.117 32 I CA 0.819 62.183 61.300 0.107 0.000 1.404 32 I CB -0.104 37.977 38.000 0.136 0.000 1.071 32 I HN 0.084 nan 8.210 nan 0.000 0.419 33 V N 0.134 120.137 119.914 0.147 0.000 2.261 33 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 33 V C 2.461 178.637 176.094 0.138 0.000 1.047 33 V CA 1.777 64.167 62.300 0.151 0.000 1.015 33 V CB -1.356 30.524 31.823 0.096 0.000 0.642 33 V HN 0.471 nan 8.190 nan 0.000 0.446 34 L N 0.564 121.797 121.223 0.017 0.000 2.010 34 L HA -0.223 4.116 4.340 -0.001 0.000 0.219 34 L C 2.385 179.157 176.870 -0.163 0.000 1.077 34 L CA 2.321 57.072 54.840 -0.148 0.000 0.773 34 L CB -0.639 41.281 42.059 -0.232 0.000 0.892 34 L HN 0.173 nan 8.230 nan 0.000 0.436 35 V N -0.555 119.343 119.914 -0.027 0.000 2.261 35 V HA -0.310 3.810 4.120 -0.001 0.000 0.246 35 V C 2.570 178.740 176.094 0.128 0.000 1.047 35 V CA 1.978 64.325 62.300 0.078 0.000 1.015 35 V CB -0.724 31.162 31.823 0.105 0.000 0.642 35 V HN 0.479 nan 8.190 nan 0.000 0.446 36 L N -1.116 120.177 121.223 0.118 0.000 2.189 36 L HA -0.261 4.079 4.340 -0.001 0.000 0.214 36 L C 2.406 179.336 176.870 0.101 0.000 1.097 36 L CA 2.054 56.958 54.840 0.107 0.000 0.764 36 L CB -0.645 41.479 42.059 0.108 0.000 0.900 36 L HN 0.492 nan 8.230 nan 0.000 0.436 37 Y N 0.232 120.531 120.300 -0.003 0.000 2.090 37 Y HA -0.256 4.293 4.550 -0.001 0.000 0.274 37 Y C 2.440 178.385 175.900 0.075 0.000 1.110 37 Y CA 1.465 59.530 58.100 -0.058 0.000 1.092 37 Y CB -0.744 37.646 38.460 -0.117 0.000 0.992 37 Y HN -0.093 nan 8.280 nan 0.000 0.479 38 F N 0.124 120.221 119.950 0.246 0.000 2.085 38 F HA -0.409 4.118 4.527 -0.001 0.000 0.299 38 F C 2.365 178.140 175.800 -0.041 0.000 1.096 38 F CA 1.076 59.138 58.000 0.103 0.000 1.227 38 F CB -0.437 38.664 39.000 0.168 0.000 0.983 38 F HN 0.199 nan 8.300 nan 0.000 0.482 39 I N 0.216 120.907 120.570 0.202 0.000 2.118 39 I HA -0.366 3.804 4.170 -0.001 0.000 0.241 39 I C 2.380 178.499 176.117 0.003 0.000 1.070 39 I CA 1.911 63.265 61.300 0.089 0.000 1.327 39 I CB -1.116 36.932 38.000 0.081 0.000 1.034 39 I HN 0.267 nan 8.210 nan 0.000 0.405 40 M N 0.164 119.729 119.600 -0.058 0.000 2.260 40 M HA -0.151 4.329 4.480 -0.001 0.000 0.261 40 M C 1.961 178.176 176.300 -0.143 0.000 1.066 40 M CA 1.710 56.944 55.300 -0.110 0.000 1.082 40 M CB -0.738 31.762 32.600 -0.168 0.000 1.388 40 M HN 0.328 nan 8.290 nan 0.000 0.419 41 G N -1.676 107.013 108.800 -0.184 0.000 2.920 41 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.208 41 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.208 41 G C 1.245 176.108 174.900 -0.062 0.000 1.159 41 G CA 0.151 45.157 45.100 -0.157 0.000 0.784 41 G HN 0.449 nan 8.290 nan 0.000 0.535 42 C N 0.269 119.549 119.300 -0.034 0.000 2.558 42 C HA 0.385 4.844 4.460 -0.001 0.000 0.288 42 C C 0.757 175.743 174.990 -0.006 0.000 1.338 42 C CA -0.672 58.339 59.018 -0.011 0.000 1.760 42 C CB -0.184 27.561 27.740 0.008 0.000 2.159 42 C HN 0.220 nan 8.230 nan 0.000 0.518 43 I N 2.877 123.441 120.570 -0.010 0.000 2.396 43 I HA 0.211 4.381 4.170 -0.001 0.000 0.289 43 I C -0.219 175.902 176.117 0.008 0.000 1.056 43 I CA -0.032 61.269 61.300 0.002 0.000 1.365 43 I CB -0.396 37.605 38.000 0.001 0.000 1.407 43 I HN 0.229 nan 8.210 nan 0.000 0.509 44 D N 4.221 124.635 120.400 0.023 0.000 2.358 44 D HA 0.295 4.934 4.640 -0.001 0.000 0.244 44 D C 0.014 176.347 176.300 0.055 0.000 1.163 44 D CA -0.138 53.885 54.000 0.039 0.000 0.945 44 D CB 1.121 41.946 40.800 0.041 0.000 1.152 44 D HN 0.393 nan 8.370 nan 0.000 0.451 45 V N 0.229 120.186 119.914 0.072 0.000 2.649 45 V HA 0.158 4.277 4.120 -0.001 0.000 0.292 45 V C -0.220 175.917 176.094 0.072 0.000 1.055 45 V CA -0.874 61.466 62.300 0.067 0.000 1.023 45 V CB 0.381 32.240 31.823 0.060 0.000 0.992 45 V HN 0.418 nan 8.190 nan 0.000 0.480 46 Y N 3.739 124.016 120.300 -0.039 0.000 2.754 46 Y HA 0.421 4.971 4.550 -0.001 0.000 0.349 46 Y C 0.282 176.151 175.900 -0.051 0.000 1.179 46 Y CA 0.707 58.783 58.100 -0.040 0.000 1.538 46 Y CB -0.508 37.922 38.460 -0.049 0.000 1.200 46 Y HN 0.940 nan 8.280 nan 0.000 0.522 47 T N 6.056 120.353 114.554 -0.429 0.000 3.705 47 T HA 0.406 4.756 4.350 -0.001 0.000 0.342 47 T C 0.666 175.189 174.700 -0.295 0.000 1.043 47 T CA -0.217 61.633 62.100 -0.416 0.000 1.071 47 T CB 1.078 69.820 68.868 -0.210 0.000 1.124 47 T HN 0.675 nan 8.240 nan 0.000 0.467 48 A N 2.273 124.895 122.820 -0.330 0.000 1.948 48 A HA 0.149 4.468 4.320 -0.001 0.000 0.220 48 A C 1.780 179.307 177.584 -0.096 0.000 1.177 48 A CA 1.580 53.510 52.037 -0.179 0.000 0.636 48 A CB -0.765 18.145 19.000 -0.150 0.000 0.815 48 A HN 0.964 nan 8.150 nan 0.000 0.449 49 G N -0.502 108.246 108.800 -0.085 0.000 2.789 49 G HA2 0.373 4.333 3.960 -0.001 0.000 0.281 49 G HA3 0.373 4.333 3.960 -0.001 0.000 0.281 49 G C 0.866 175.758 174.900 -0.013 0.000 0.708 49 G CA 0.354 45.432 45.100 -0.035 0.000 2.067 49 G HN 0.752 nan 8.290 nan 0.000 0.554 50 A N 1.954 124.763 122.820 -0.017 0.000 2.272 50 A HA -0.012 4.308 4.320 -0.001 0.000 0.213 50 A C 1.363 178.947 177.584 -0.000 0.000 1.183 50 A CA 0.674 52.708 52.037 -0.006 0.000 0.719 50 A CB -0.027 18.969 19.000 -0.007 0.000 0.771 50 A HN 0.613 nan 8.150 nan 0.000 0.484 51 Q N -0.233 119.568 119.800 0.001 0.000 2.340 51 Q HA 0.555 4.895 4.340 -0.001 0.000 0.259 51 Q C -1.538 174.462 176.000 0.000 0.000 0.964 51 Q CA -0.294 55.508 55.803 -0.001 0.000 0.900 51 Q CB 1.405 30.142 28.738 -0.001 0.000 1.228 51 Q HN 0.402 nan 8.270 nan 0.000 0.449 52 I N 3.253 123.808 120.570 -0.025 0.000 2.465 52 I HA 0.313 4.483 4.170 -0.001 0.000 0.291 52 I C -2.212 173.853 176.117 -0.086 0.000 1.014 52 I CA -2.482 58.776 61.300 -0.068 0.000 1.093 52 I CB 1.366 39.288 38.000 -0.130 0.000 1.267 52 I HN 0.387 nan 8.210 nan 0.000 0.431 53 P HA 0.291 nan 4.420 nan 0.000 0.252 53 P C 0.477 177.732 177.300 -0.076 0.000 1.635 53 P CA 0.415 63.478 63.100 -0.061 0.000 1.206 53 P CB -0.054 31.625 31.700 -0.035 0.000 1.911 54 A N 2.554 125.338 122.820 -0.060 0.000 5.483 54 A HA -0.261 4.059 4.320 -0.001 0.000 0.309 54 A C 0.206 177.720 177.584 -0.117 0.000 1.898 54 A CA 1.409 53.418 52.037 -0.047 0.000 0.716 54 A CB -1.844 17.162 19.000 0.011 0.000 1.309 54 A HN 0.403 nan 8.150 nan 0.000 0.380 55 I N -3.608 116.914 120.570 -0.079 0.000 3.149 55 I HA 0.464 4.634 4.170 -0.001 0.000 0.310 55 I C -0.711 175.414 176.117 0.012 0.000 1.343 55 I CA -0.660 60.534 61.300 -0.177 0.000 0.955 55 I CB 1.871 39.800 38.000 -0.118 0.000 1.309 55 I HN 0.570 nan 8.210 nan 0.000 0.478 56 F N 2.403 122.163 119.950 -0.315 0.000 2.384 56 F HA 0.182 4.709 4.527 -0.001 0.000 0.359 56 F C 0.827 176.237 175.800 -0.651 0.000 1.143 56 F CA -0.754 56.824 58.000 -0.704 0.000 1.216 56 F CB 0.477 38.830 39.000 -1.079 0.000 1.512 56 F HN 0.482 nan 8.300 nan 0.000 0.573 57 E N 3.067 123.218 120.200 -0.081 0.000 2.323 57 E HA -0.007 4.342 4.350 -0.001 0.000 0.313 57 E C -0.165 176.558 176.600 0.205 0.000 1.236 57 E CA 0.120 56.570 56.400 0.084 0.000 1.333 57 E CB -0.535 29.256 29.700 0.153 0.000 1.138 57 E HN 0.758 nan 8.360 nan 0.000 0.492 58 F N -1.632 118.485 119.950 0.277 0.000 2.466 58 F HA 0.122 4.648 4.527 -0.001 0.000 0.421 58 F C 1.052 177.057 175.800 0.341 0.000 0.838 58 F CA -0.887 57.246 58.000 0.222 0.000 0.867 58 F CB -0.513 38.566 39.000 0.132 0.000 1.150 58 F HN 0.238 nan 8.300 nan 0.000 0.583 59 W N 3.047 124.514 121.300 0.278 0.000 2.588 59 W HA 0.140 4.799 4.660 -0.001 0.000 0.277 59 W C 1.732 178.386 176.519 0.225 0.000 1.221 59 W CA 1.730 59.297 57.345 0.369 0.000 1.355 59 W CB -0.179 29.535 29.460 0.424 0.000 1.083 59 W HN 0.166 nan 8.180 nan 0.000 0.581 60 Q N 0.560 120.532 119.800 0.286 0.000 2.062 60 Q HA -0.235 4.105 4.340 -0.001 0.000 0.209 60 Q C 2.099 178.117 176.000 0.029 0.000 0.996 60 Q CA 3.070 58.955 55.803 0.136 0.000 0.859 60 Q CB -0.788 28.049 28.738 0.166 0.000 0.920 60 Q HN 0.151 nan 8.270 nan 0.000 0.415 61 T N 1.234 115.842 114.554 0.089 0.000 2.580 61 T HA -0.171 4.178 4.350 -0.001 0.000 0.265 61 T C 1.856 176.551 174.700 -0.007 0.000 1.063 61 T CA 1.831 63.970 62.100 0.065 0.000 1.170 61 T CB -0.273 68.669 68.868 0.124 0.000 0.863 61 T HN 0.172 nan 8.240 nan 0.000 0.418 62 I N 1.167 121.718 120.570 -0.033 0.000 2.493 62 I HA -0.053 4.116 4.170 -0.001 0.000 0.254 62 I C 2.393 178.392 176.117 -0.196 0.000 1.160 62 I CA 1.159 62.400 61.300 -0.099 0.000 1.445 62 I CB -1.079 36.865 38.000 -0.093 0.000 1.086 62 I HN 0.181 nan 8.210 nan 0.000 0.433 63 T N 0.185 114.538 114.554 -0.335 0.000 3.067 63 T HA 0.303 4.652 4.350 -0.001 0.000 0.257 63 T C 1.475 176.059 174.700 -0.194 0.000 1.105 63 T CA 0.741 62.563 62.100 -0.464 0.000 1.104 63 T CB -0.158 68.084 68.868 -1.043 0.000 0.925 63 T HN 0.474 nan 8.240 nan 0.000 0.498 64 A N 1.442 124.217 122.820 -0.076 0.000 2.861 64 A HA -0.222 4.098 4.320 -0.001 0.000 0.261 64 A C 1.442 179.095 177.584 0.114 0.000 1.351 64 A CA 1.019 53.095 52.037 0.066 0.000 0.904 64 A CB -2.440 16.616 19.000 0.094 0.000 1.076 64 A HN 0.709 nan 8.150 nan 0.000 0.729 65 S N -1.232 114.481 115.700 0.022 0.000 2.140 65 S HA 0.732 5.202 4.470 -0.001 0.000 0.218 65 S C 0.560 175.197 174.600 0.062 0.000 1.282 65 S CA 0.424 58.650 58.200 0.044 0.000 1.050 65 S CB 0.417 63.681 63.200 0.108 0.000 0.907 65 S HN 1.374 nan 8.310 nan 0.000 0.420 66 R N -0.355 120.189 120.500 0.074 0.000 3.459 66 R HA 0.157 4.497 4.340 -0.001 0.000 0.310 66 R C -1.701 174.618 176.300 0.033 0.000 0.782 66 R CA -0.075 56.054 56.100 0.048 0.000 1.006 66 R CB -0.446 29.855 30.300 0.001 0.000 1.441 66 R HN 0.687 nan 8.270 nan 0.000 0.418 67 I N 3.019 123.615 120.570 0.043 0.000 2.683 67 I HA 0.132 4.301 4.170 -0.001 0.000 0.286 67 I C 1.497 177.567 176.117 -0.079 0.000 1.175 67 I CA 1.719 63.008 61.300 -0.019 0.000 1.429 67 I CB 0.781 38.709 38.000 -0.121 0.000 1.371 67 I HN 0.996 nan 8.210 nan 0.000 0.569 68 G N 3.697 112.471 108.800 -0.044 0.000 2.213 68 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.226 68 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.226 68 G C 0.252 175.199 174.900 0.079 0.000 0.992 68 G CA 0.111 45.226 45.100 0.026 0.000 0.632 68 G HN 0.815 nan 8.290 nan 0.000 0.511 69 T N -1.451 113.128 114.554 0.042 0.000 2.937 69 T HA 0.669 5.019 4.350 -0.001 0.000 0.283 69 T C 1.221 175.926 174.700 0.008 0.000 1.012 69 T CA -0.367 61.742 62.100 0.014 0.000 0.997 69 T CB 1.422 70.272 68.868 -0.031 0.000 1.136 69 T HN 0.268 nan 8.240 nan 0.000 0.551 70 L N 0.509 121.721 121.223 -0.019 0.000 2.651 70 L HA 0.169 4.508 4.340 -0.001 0.000 0.236 70 L C 1.505 178.338 176.870 -0.062 0.000 1.173 70 L CA 1.264 56.085 54.840 -0.031 0.000 0.843 70 L CB -1.199 40.838 42.059 -0.037 0.000 0.964 70 L HN 0.738 nan 8.230 nan 0.000 0.454 71 I N -7.358 113.163 120.570 -0.082 0.000 3.813 71 I HA 0.178 4.348 4.170 -0.001 0.000 0.323 71 I C 1.128 177.207 176.117 -0.063 0.000 1.536 71 I CA -0.060 61.174 61.300 -0.110 0.000 1.083 71 I CB -0.423 37.444 38.000 -0.221 0.000 1.265 71 I HN -0.222 nan 8.210 nan 0.000 0.507 72 T N 1.450 115.984 114.554 -0.034 0.000 2.896 72 T HA -0.127 4.223 4.350 -0.001 0.000 0.270 72 T C 1.501 176.125 174.700 -0.127 0.000 1.104 72 T CA 1.669 63.752 62.100 -0.029 0.000 1.115 72 T CB -0.094 68.801 68.868 0.046 0.000 0.843 72 T HN 0.334 nan 8.240 nan 0.000 0.523 73 L N -0.549 120.617 121.223 -0.094 0.000 2.575 73 L HA 0.415 4.755 4.340 -0.001 0.000 0.228 73 L C 1.571 178.519 176.870 0.130 0.000 1.075 73 L CA 0.958 55.784 54.840 -0.023 0.000 0.867 73 L CB -0.803 41.207 42.059 -0.082 0.000 1.097 73 L HN 0.360 nan 8.230 nan 0.000 0.485 74 G N 0.289 109.100 108.800 0.017 0.000 2.564 74 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.309 74 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.309 74 G C 0.993 175.880 174.900 -0.021 0.000 1.320 74 G CA 0.175 45.262 45.100 -0.021 0.000 0.941 74 G HN 0.099 nan 8.290 nan 0.000 0.543 75 I N 2.642 123.189 120.570 -0.038 0.000 2.850 75 I HA -0.105 4.065 4.170 -0.001 0.000 0.266 75 I C 3.002 179.086 176.117 -0.055 0.000 1.257 75 I CA 1.770 63.062 61.300 -0.013 0.000 1.465 75 I CB -2.195 35.815 38.000 0.015 0.000 1.091 75 I HN 0.745 nan 8.210 nan 0.000 0.467 76 G N 2.358 111.070 108.800 -0.147 0.000 2.624 76 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.221 76 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.221 76 G C -0.407 174.551 174.900 0.097 0.000 1.169 76 G CA 0.959 45.941 45.100 -0.196 0.000 0.771 76 G HN 0.307 nan 8.290 nan 0.000 0.598 77 P HA -0.061 nan 4.420 nan 0.000 0.210 77 P C 2.096 179.464 177.300 0.114 0.000 1.189 77 P CA 0.993 64.196 63.100 0.170 0.000 0.920 77 P CB -0.217 31.558 31.700 0.125 0.000 0.782 78 I N -1.017 119.600 120.570 0.079 0.000 2.182 78 I HA -0.294 3.875 4.170 -0.001 0.000 0.248 78 I C 2.133 178.281 176.117 0.053 0.000 1.073 78 I CA 1.702 63.040 61.300 0.063 0.000 1.335 78 I CB -1.181 36.854 38.000 0.059 0.000 1.031 78 I HN -0.138 nan 8.210 nan 0.000 0.420 79 V N 0.572 120.505 119.914 0.032 0.000 2.283 79 V HA -0.234 3.886 4.120 -0.001 0.000 0.243 79 V C 2.516 178.639 176.094 0.047 0.000 1.039 79 V CA 2.468 64.773 62.300 0.007 0.000 1.016 79 V CB -1.175 30.615 31.823 -0.055 0.000 0.650 79 V HN 0.486 nan 8.190 nan 0.000 0.449 80 T N 1.147 115.755 114.554 0.090 0.000 2.570 80 T HA -0.323 4.027 4.350 -0.001 0.000 0.266 80 T C 2.086 176.858 174.700 0.120 0.000 1.071 80 T CA 2.161 64.342 62.100 0.135 0.000 1.172 80 T CB -0.853 68.142 68.868 0.212 0.000 0.864 80 T HN 0.581 nan 8.240 nan 0.000 0.421 81 A N 1.972 124.860 122.820 0.112 0.000 1.870 81 A HA -0.107 4.212 4.320 -0.001 0.000 0.219 81 A C 2.747 180.381 177.584 0.083 0.000 1.224 81 A CA 2.571 54.661 52.037 0.088 0.000 0.650 81 A CB -1.728 17.312 19.000 0.066 0.000 0.836 81 A HN 0.605 nan 8.150 nan 0.000 0.454 82 G N -0.444 108.405 108.800 0.081 0.000 2.507 82 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.221 82 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.221 82 G C 1.486 176.512 174.900 0.212 0.000 1.119 82 G CA 1.279 46.451 45.100 0.120 0.000 0.751 82 G HN 0.566 nan 8.290 nan 0.000 0.574 83 I N 0.623 121.312 120.570 0.198 0.000 2.179 83 I HA -0.168 4.002 4.170 -0.001 0.000 0.242 83 I C 2.680 178.988 176.117 0.319 0.000 1.088 83 I CA 0.931 62.428 61.300 0.329 0.000 1.357 83 I CB -0.292 37.846 38.000 0.230 0.000 1.051 83 I HN 0.198 nan 8.210 nan 0.000 0.409 84 I N -0.044 120.642 120.570 0.194 0.000 2.113 84 I HA -0.301 3.869 4.170 -0.001 0.000 0.238 84 I C 2.672 178.896 176.117 0.178 0.000 1.070 84 I CA 1.115 62.504 61.300 0.148 0.000 1.332 84 I CB -0.576 37.484 38.000 0.099 0.000 1.044 84 I HN 0.168 nan 8.210 nan 0.000 0.402 85 M N 0.674 120.372 119.600 0.163 0.000 2.226 85 M HA -0.277 4.202 4.480 -0.001 0.000 0.257 85 M C 2.383 178.917 176.300 0.391 0.000 1.070 85 M CA 1.942 57.367 55.300 0.210 0.000 1.087 85 M CB -1.626 30.968 32.600 -0.009 0.000 1.278 85 M HN 0.329 nan 8.290 nan 0.000 0.426 86 Q N -0.014 120.056 119.800 0.449 0.000 2.248 86 Q HA -0.091 4.249 4.340 -0.001 0.000 0.208 86 Q C 2.305 178.581 176.000 0.460 0.000 0.984 86 Q CA 1.290 57.389 55.803 0.492 0.000 0.875 86 Q CB -0.690 28.386 28.738 0.564 0.000 0.910 86 Q HN 0.592 nan 8.270 nan 0.000 0.433 87 L N -0.404 120.999 121.223 0.299 0.000 2.023 87 L HA -0.141 4.199 4.340 -0.001 0.000 0.205 87 L C 2.297 179.322 176.870 0.259 0.000 1.073 87 L CA 0.739 55.727 54.840 0.247 0.000 0.745 87 L CB -0.348 41.768 42.059 0.096 0.000 0.900 87 L HN 0.168 nan 8.230 nan 0.000 0.435 88 L N -1.079 120.258 121.223 0.191 0.000 1.938 88 L HA -0.145 4.195 4.340 -0.001 0.000 0.212 88 L C 2.278 179.214 176.870 0.111 0.000 1.085 88 L CA 0.723 55.644 54.840 0.134 0.000 0.760 88 L CB -0.882 41.253 42.059 0.126 0.000 0.888 88 L HN -0.043 nan 8.230 nan 0.000 0.433 89 V N 0.757 120.769 119.914 0.163 0.000 3.207 89 V HA -0.211 3.909 4.120 -0.001 0.000 0.273 89 V C 2.060 178.146 176.094 -0.014 0.000 1.182 89 V CA 1.605 63.964 62.300 0.099 0.000 1.186 89 V CB -1.651 30.303 31.823 0.218 0.000 0.801 89 V HN 0.668 nan 8.190 nan 0.000 0.548 90 G N 0.093 108.894 108.800 0.002 0.000 2.692 90 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.209 90 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.209 90 G C 1.309 175.825 174.900 -0.641 0.000 1.166 90 G CA 0.678 45.607 45.100 -0.284 0.000 0.844 90 G HN 0.644 nan 8.290 nan 0.000 0.596 91 S N 0.678 116.131 115.700 -0.411 0.000 2.906 91 S HA 0.375 4.844 4.470 -0.001 0.000 0.234 91 S C 1.870 176.368 174.600 -0.171 0.000 0.973 91 S CA 0.829 58.839 58.200 -0.316 0.000 1.036 91 S CB -0.448 62.727 63.200 -0.041 0.000 0.798 91 S HN 1.480 nan 8.310 nan 0.000 0.498 92 G N 2.170 110.865 108.800 -0.174 0.000 2.413 92 G HA2 -0.412 3.547 3.960 -0.001 0.000 0.259 92 G HA3 -0.412 3.547 3.960 -0.001 0.000 0.259 92 G C 0.815 175.683 174.900 -0.053 0.000 1.003 92 G CA 0.574 45.610 45.100 -0.107 0.000 0.629 92 G HN 0.620 nan 8.290 nan 0.000 0.548 93 I N 0.268 120.818 120.570 -0.033 0.000 2.285 93 I HA -0.226 3.943 4.170 -0.001 0.000 0.254 93 I C 1.522 177.642 176.117 0.006 0.000 1.093 93 I CA 1.836 63.135 61.300 -0.002 0.000 1.368 93 I CB -0.195 37.818 38.000 0.021 0.000 1.054 93 I HN 0.357 nan 8.210 nan 0.000 0.435 94 I N 0.317 120.891 120.570 0.008 0.000 2.900 94 I HA 0.123 4.292 4.170 -0.001 0.000 0.331 94 I C -0.267 175.853 176.117 0.005 0.000 1.427 94 I CA -0.416 60.896 61.300 0.019 0.000 0.836 94 I CB 0.256 38.285 38.000 0.048 0.000 2.115 94 I HN 0.108 nan 8.210 nan 0.000 0.578 95 Q N 2.950 122.737 119.800 -0.021 0.000 2.757 95 Q HA 0.072 4.412 4.340 -0.001 0.000 0.366 95 Q C -0.506 175.474 176.000 -0.033 0.000 1.083 95 Q CA 1.102 56.880 55.803 -0.042 0.000 1.146 95 Q CB 0.424 29.135 28.738 -0.045 0.000 1.060 95 Q HN 0.470 nan 8.270 nan 0.000 0.416 96 M N 2.111 121.677 119.600 -0.056 0.000 2.322 96 M HA 0.194 4.673 4.480 -0.001 0.000 0.286 96 M C -1.274 174.973 176.300 -0.089 0.000 1.111 96 M CA -0.572 54.697 55.300 -0.052 0.000 0.941 96 M CB 2.195 34.778 32.600 -0.028 0.000 1.671 96 M HN 0.417 nan 8.290 nan 0.000 0.470 97 D N 4.123 124.480 120.400 -0.071 0.000 2.493 97 D HA 0.296 4.936 4.640 -0.001 0.000 0.235 97 D C 0.980 177.234 176.300 -0.078 0.000 1.117 97 D CA -0.099 53.852 54.000 -0.082 0.000 0.930 97 D CB 0.753 41.516 40.800 -0.062 0.000 1.010 97 D HN 0.659 nan 8.370 nan 0.000 0.514 98 L N 1.922 123.079 121.223 -0.109 0.000 2.064 98 L HA -0.367 3.973 4.340 -0.001 0.000 0.216 98 L C 2.600 179.431 176.870 -0.065 0.000 1.077 98 L CA 1.512 56.296 54.840 -0.094 0.000 0.766 98 L CB -1.018 40.949 42.059 -0.154 0.000 0.890 98 L HN 0.420 nan 8.230 nan 0.000 0.435 99 S N 0.529 116.185 115.700 -0.073 0.000 2.557 99 S HA -0.348 4.121 4.470 -0.001 0.000 0.344 99 S C 0.888 175.466 174.600 -0.037 0.000 1.291 99 S CA 1.643 59.810 58.200 -0.055 0.000 1.306 99 S CB -1.713 61.457 63.200 -0.049 0.000 1.335 99 S HN 0.366 nan 8.310 nan 0.000 0.466 100 I N 3.562 124.114 120.570 -0.029 0.000 2.752 100 I HA 0.083 4.252 4.170 -0.001 0.000 0.287 100 I C -1.492 174.619 176.117 -0.011 0.000 1.188 100 I CA -1.518 59.772 61.300 -0.017 0.000 1.427 100 I CB 0.279 38.272 38.000 -0.012 0.000 1.365 100 I HN 0.149 nan 8.210 nan 0.000 0.585 101 P HA -0.158 nan 4.420 nan 0.000 0.224 101 P C 0.805 178.111 177.300 0.010 0.000 1.142 101 P CA 1.176 64.277 63.100 0.001 0.000 0.778 101 P CB 0.165 31.865 31.700 0.001 0.000 0.764 102 E N -0.307 119.898 120.200 0.009 0.000 2.004 102 E HA -0.157 4.193 4.350 -0.001 0.000 0.194 102 E C 1.722 178.339 176.600 0.029 0.000 0.981 102 E CA 1.193 57.603 56.400 0.016 0.000 0.842 102 E CB -0.695 29.012 29.700 0.011 0.000 0.796 102 E HN 0.197 nan 8.360 nan 0.000 0.477 103 N N 0.883 119.596 118.700 0.022 0.000 2.096 103 N HA -0.244 4.495 4.740 -0.001 0.000 0.195 103 N C 1.701 177.249 175.510 0.064 0.000 1.017 103 N CA 1.429 54.500 53.050 0.035 0.000 0.870 103 N CB -0.285 38.200 38.487 -0.004 0.000 1.024 103 N HN 0.094 nan 8.380 nan 0.000 0.434 104 R N 0.544 121.065 120.500 0.035 0.000 2.088 104 R HA -0.065 4.275 4.340 -0.001 0.000 0.232 104 R C 1.824 178.187 176.300 0.105 0.000 1.136 104 R CA 1.748 57.881 56.100 0.054 0.000 0.926 104 R CB -0.439 29.871 30.300 0.017 0.000 0.837 104 R HN 0.305 nan 8.270 nan 0.000 0.429 105 A N 0.533 123.392 122.820 0.065 0.000 2.172 105 A HA -0.015 4.304 4.320 -0.001 0.000 0.216 105 A C 2.050 179.671 177.584 0.062 0.000 1.154 105 A CA 0.749 52.820 52.037 0.056 0.000 0.701 105 A CB -0.213 18.806 19.000 0.032 0.000 0.789 105 A HN 0.328 nan 8.150 nan 0.000 0.465 106 L N -2.537 118.738 121.223 0.086 0.000 2.071 106 L HA 0.008 4.347 4.340 -0.001 0.000 0.201 106 L C 2.343 179.281 176.870 0.114 0.000 1.076 106 L CA 1.119 56.009 54.840 0.083 0.000 0.755 106 L CB -0.734 41.375 42.059 0.084 0.000 0.915 106 L HN 0.421 nan 8.230 nan 0.000 0.445 107 F N 1.192 121.145 119.950 0.006 0.000 2.087 107 F HA -0.320 4.206 4.527 -0.001 0.000 0.299 107 F C 2.482 178.296 175.800 0.024 0.000 1.100 107 F CA 1.824 59.832 58.000 0.013 0.000 1.226 107 F CB -0.180 38.819 39.000 -0.002 0.000 0.983 107 F HN 0.035 nan 8.300 nan 0.000 0.479 108 Q N 0.268 120.099 119.800 0.052 0.000 1.813 108 Q HA 0.048 4.388 4.340 -0.001 0.000 0.261 108 Q C 2.622 178.579 176.000 -0.072 0.000 0.975 108 Q CA 1.912 57.686 55.803 -0.048 0.000 0.881 108 Q CB -1.510 27.257 28.738 0.049 0.000 0.924 108 Q HN 0.432 nan 8.270 nan 0.000 0.425 109 G N 0.336 109.126 108.800 -0.018 0.000 2.740 109 G HA2 -0.440 3.519 3.960 -0.001 0.000 0.224 109 G HA3 -0.440 3.519 3.960 -0.001 0.000 0.224 109 G C 1.814 176.699 174.900 -0.026 0.000 1.156 109 G CA 1.528 46.619 45.100 -0.014 0.000 0.766 109 G HN 0.540 nan 8.290 nan 0.000 0.623 110 C N -0.187 119.091 119.300 -0.036 0.000 2.386 110 C HA -0.141 4.318 4.460 -0.001 0.000 0.279 110 C C 2.802 177.751 174.990 -0.069 0.000 1.208 110 C CA 2.129 61.123 59.018 -0.039 0.000 1.747 110 C CB -1.156 26.561 27.740 -0.037 0.000 2.046 110 C HN 0.665 nan 8.230 nan 0.000 0.453 111 Q N 0.266 119.968 119.800 -0.164 0.000 2.096 111 Q HA -0.286 4.054 4.340 -0.001 0.000 0.208 111 Q C 2.365 178.324 176.000 -0.068 0.000 0.993 111 Q CA 2.192 57.894 55.803 -0.169 0.000 0.862 111 Q CB -0.341 28.197 28.738 -0.333 0.000 0.915 111 Q HN 0.604 nan 8.270 nan 0.000 0.416 112 K N 0.802 121.169 120.400 -0.055 0.000 2.001 112 K HA -0.209 4.110 4.320 -0.001 0.000 0.214 112 K C 2.103 178.721 176.600 0.029 0.000 1.050 112 K CA 1.461 57.744 56.287 -0.007 0.000 0.934 112 K CB -0.941 31.553 32.500 -0.011 0.000 0.718 112 K HN 0.378 nan 8.250 nan 0.000 0.443 113 L N 1.456 122.695 121.223 0.027 0.000 1.951 113 L HA -0.241 4.099 4.340 -0.001 0.000 0.222 113 L C 2.507 179.416 176.870 0.064 0.000 1.078 113 L CA 1.960 56.830 54.840 0.050 0.000 0.778 113 L CB -1.347 40.734 42.059 0.038 0.000 0.893 113 L HN 0.332 nan 8.230 nan 0.000 0.436 114 L N 0.257 121.510 121.223 0.049 0.000 2.103 114 L HA -0.268 4.071 4.340 -0.001 0.000 0.215 114 L C 2.810 179.734 176.870 0.090 0.000 1.080 114 L CA 2.277 57.158 54.840 0.068 0.000 0.764 114 L CB -0.943 41.144 42.059 0.046 0.000 0.890 114 L HN 0.423 nan 8.230 nan 0.000 0.435 115 S N -1.038 114.706 115.700 0.073 0.000 2.370 115 S HA -0.160 4.310 4.470 -0.001 0.000 0.226 115 S C 1.863 176.527 174.600 0.106 0.000 1.033 115 S CA 1.657 59.908 58.200 0.085 0.000 1.011 115 S CB -0.347 62.893 63.200 0.067 0.000 0.852 115 S HN 0.476 nan 8.310 nan 0.000 0.457 116 I N 1.309 121.948 120.570 0.116 0.000 2.394 116 I HA -0.056 4.114 4.170 -0.001 0.000 0.251 116 I C 2.011 178.282 176.117 0.257 0.000 1.136 116 I CA 0.811 62.203 61.300 0.153 0.000 1.425 116 I CB -0.406 37.686 38.000 0.153 0.000 1.079 116 I HN 0.316 nan 8.210 nan 0.000 0.425 117 I N -0.416 120.277 120.570 0.204 0.000 2.113 117 I HA -0.285 3.884 4.170 -0.001 0.000 0.238 117 I C 2.326 178.593 176.117 0.250 0.000 1.070 117 I CA 1.270 62.702 61.300 0.220 0.000 1.332 117 I CB -0.284 37.807 38.000 0.152 0.000 1.044 117 I HN 0.182 nan 8.210 nan 0.000 0.402 118 M N -0.312 119.410 119.600 0.203 0.000 2.446 118 M HA -0.216 4.263 4.480 -0.001 0.000 0.263 118 M C 2.419 178.837 176.300 0.195 0.000 1.066 118 M CA 1.119 56.549 55.300 0.217 0.000 1.087 118 M CB -1.766 30.953 32.600 0.198 0.000 1.406 118 M HN 0.460 nan 8.290 nan 0.000 0.459 119 C N 0.055 119.443 119.300 0.147 0.000 2.436 119 C HA -0.192 4.268 4.460 -0.001 0.000 0.277 119 C C 2.645 177.601 174.990 -0.057 0.000 1.241 119 C CA 0.791 59.813 59.018 0.006 0.000 1.721 119 C CB -1.052 26.626 27.740 -0.103 0.000 2.043 119 C HN 0.452 nan 8.230 nan 0.000 0.472 120 F N 0.605 120.609 119.950 0.090 0.000 2.098 120 F HA -0.064 4.462 4.527 -0.001 0.000 0.294 120 F C 2.328 178.185 175.800 0.096 0.000 1.107 120 F CA 1.739 59.793 58.000 0.090 0.000 1.234 120 F CB -1.124 37.929 39.000 0.089 0.000 1.002 120 F HN 0.018 nan 8.300 nan 0.000 0.472 121 V N 0.512 120.609 119.914 0.304 0.000 2.233 121 V HA -0.362 3.758 4.120 -0.001 0.000 0.252 121 V C 2.374 178.579 176.094 0.184 0.000 1.063 121 V CA 2.275 64.713 62.300 0.229 0.000 1.032 121 V CB -0.735 31.249 31.823 0.268 0.000 0.645 121 V HN 0.343 nan 8.190 nan 0.000 0.446 122 E N 0.224 120.548 120.200 0.207 0.000 2.070 122 E HA -0.278 4.071 4.350 -0.001 0.000 0.197 122 E C 2.379 179.057 176.600 0.131 0.000 1.004 122 E CA 1.609 58.121 56.400 0.186 0.000 0.805 122 E CB -0.609 29.219 29.700 0.213 0.000 0.744 122 E HN 0.613 nan 8.360 nan 0.000 0.451 123 A N 1.540 124.410 122.820 0.085 0.000 1.859 123 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 123 A C 2.697 180.359 177.584 0.131 0.000 1.209 123 A CA 2.349 54.425 52.037 0.066 0.000 0.639 123 A CB -1.102 17.899 19.000 0.001 0.000 0.835 123 A HN 0.145 nan 8.150 nan 0.000 0.450 124 V N -0.395 119.589 119.914 0.117 0.000 2.287 124 V HA -0.269 3.851 4.120 -0.001 0.000 0.248 124 V C 2.530 178.665 176.094 0.068 0.000 1.053 124 V CA 2.110 64.465 62.300 0.091 0.000 1.027 124 V CB -0.952 30.925 31.823 0.091 0.000 0.646 124 V HN 0.579 nan 8.190 nan 0.000 0.447 125 L N -1.045 120.204 121.223 0.044 0.000 2.079 125 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 125 L C 2.133 179.033 176.870 0.050 0.000 1.081 125 L CA 1.953 56.766 54.840 -0.045 0.000 0.752 125 L CB -0.595 41.387 42.059 -0.129 0.000 0.896 125 L HN 0.227 nan 8.230 nan 0.000 0.433 126 F N -1.179 118.750 119.950 -0.036 0.000 2.031 126 F HA -0.222 4.305 4.527 -0.001 0.000 0.295 126 F C 2.562 178.435 175.800 0.122 0.000 1.133 126 F CA 2.011 60.022 58.000 0.018 0.000 1.188 126 F CB -0.897 38.119 39.000 0.028 0.000 0.974 126 F HN -0.050 nan 8.300 nan 0.000 0.473 127 V N -0.055 120.046 119.914 0.312 0.000 2.392 127 V HA -0.203 3.916 4.120 -0.001 0.000 0.249 127 V C 2.320 178.474 176.094 0.101 0.000 1.059 127 V CA 2.276 64.718 62.300 0.236 0.000 1.051 127 V CB -1.163 30.697 31.823 0.060 0.000 0.658 127 V HN 0.445 nan 8.190 nan 0.000 0.455 128 G N -1.181 107.647 108.800 0.046 0.000 2.559 128 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.216 128 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.216 128 G C 1.369 176.245 174.900 -0.040 0.000 1.126 128 G CA 0.711 45.805 45.100 -0.010 0.000 0.778 128 G HN 0.801 nan 8.290 nan 0.000 0.543 129 A N -0.314 122.478 122.820 -0.046 0.000 2.275 129 A HA 0.518 4.838 4.320 -0.001 0.000 0.212 129 A C 1.684 179.266 177.584 -0.005 0.000 1.201 129 A CA 0.968 52.958 52.037 -0.078 0.000 0.843 129 A CB -0.299 18.614 19.000 -0.145 0.000 0.873 129 A HN 1.498 nan 8.150 nan 0.000 0.492 130 G N -1.138 107.675 108.800 0.021 0.000 2.326 130 G HA2 0.029 3.989 3.960 -0.001 0.000 0.286 130 G HA3 0.029 3.989 3.960 -0.001 0.000 0.286 130 G C 0.752 175.649 174.900 -0.005 0.000 1.096 130 G CA 0.328 45.454 45.100 0.044 0.000 1.003 130 G HN 1.358 nan 8.290 nan 0.000 0.503 131 A N -1.190 121.570 122.820 -0.100 0.000 2.178 131 A HA 0.618 4.938 4.320 -0.001 0.000 0.211 131 A C 1.537 178.681 177.584 -0.733 0.000 1.157 131 A CA 1.681 53.347 52.037 -0.618 0.000 0.780 131 A CB -0.067 18.346 19.000 -0.978 0.000 0.828 131 A HN 0.786 nan 8.150 nan 0.000 0.476 132 F N -2.759 117.108 119.950 -0.138 0.000 2.819 132 F HA 0.407 4.933 4.527 -0.001 0.000 0.325 132 F C 1.906 177.664 175.800 -0.070 0.000 1.041 132 F CA 0.320 58.261 58.000 -0.099 0.000 1.184 132 F CB 0.347 39.303 39.000 -0.074 0.000 1.019 132 F HN 0.310 nan 8.300 nan 0.000 0.590 133 G N 1.100 109.973 108.800 0.122 0.000 2.490 133 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.214 133 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.214 133 G C 0.248 175.176 174.900 0.048 0.000 1.151 133 G CA -0.077 45.060 45.100 0.061 0.000 0.684 133 G HN 0.149 nan 8.290 nan 0.000 0.518 134 I N 2.534 123.133 120.570 0.048 0.000 2.287 134 I HA 0.342 4.511 4.170 -0.001 0.000 0.290 134 I C 0.346 176.465 176.117 0.002 0.000 1.069 134 I CA -0.588 60.721 61.300 0.014 0.000 1.237 134 I CB 1.178 39.175 38.000 -0.005 0.000 1.418 134 I HN 0.070 nan 8.210 nan 0.000 0.481 135 L N 5.642 126.867 121.223 0.004 0.000 2.939 135 L HA 0.122 4.462 4.340 -0.001 0.000 0.239 135 L C 0.908 177.773 176.870 -0.008 0.000 1.325 135 L CA 0.258 55.097 54.840 -0.002 0.000 1.170 135 L CB -1.266 40.795 42.059 0.003 0.000 1.538 135 L HN 0.449 nan 8.230 nan 0.000 0.452 136 T N 2.014 116.558 114.554 -0.017 0.000 2.800 136 T HA 0.013 4.363 4.350 -0.001 0.000 0.266 136 T C -1.170 173.529 174.700 -0.001 0.000 0.939 136 T CA -0.535 61.557 62.100 -0.014 0.000 1.199 136 T CB 0.253 69.107 68.868 -0.024 0.000 0.899 136 T HN 0.182 nan 8.240 nan 0.000 0.555 137 P HA -0.224 nan 4.420 nan 0.000 0.225 137 P C 1.495 178.825 177.300 0.049 0.000 1.154 137 P CA 0.689 63.802 63.100 0.022 0.000 0.885 137 P CB 0.106 31.808 31.700 0.003 0.000 0.785 138 L N -1.432 119.809 121.223 0.030 0.000 1.993 138 L HA -0.077 4.263 4.340 -0.001 0.000 0.206 138 L C 2.167 179.091 176.870 0.091 0.000 1.074 138 L CA 1.762 56.633 54.840 0.052 0.000 0.746 138 L CB -1.646 40.425 42.059 0.020 0.000 0.896 138 L HN -0.141 nan 8.230 nan 0.000 0.435 139 L N 0.262 121.500 121.223 0.025 0.000 2.042 139 L HA -0.105 4.234 4.340 -0.001 0.000 0.210 139 L C 2.552 179.393 176.870 -0.048 0.000 1.076 139 L CA 2.088 56.913 54.840 -0.025 0.000 0.749 139 L CB -1.266 40.748 42.059 -0.076 0.000 0.893 139 L HN 0.384 nan 8.230 nan 0.000 0.432 140 A N -0.748 122.053 122.820 -0.030 0.000 1.873 140 A HA -0.328 3.992 4.320 -0.001 0.000 0.218 140 A C 2.294 179.859 177.584 -0.031 0.000 1.193 140 A CA 2.153 54.155 52.037 -0.058 0.000 0.629 140 A CB -1.343 17.652 19.000 -0.008 0.000 0.826 140 A HN 0.536 nan 8.150 nan 0.000 0.447 141 F N 0.887 120.799 119.950 -0.063 0.000 2.043 141 F HA -0.245 4.281 4.527 -0.001 0.000 0.297 141 F C 1.985 177.755 175.800 -0.050 0.000 1.121 141 F CA 2.110 60.086 58.000 -0.039 0.000 1.199 141 F CB -0.564 38.420 39.000 -0.027 0.000 0.968 141 F HN 0.184 nan 8.300 nan 0.000 0.478 142 L N -0.373 120.808 121.223 -0.071 0.000 1.997 142 L HA -0.325 4.014 4.340 -0.001 0.000 0.216 142 L C 2.414 179.128 176.870 -0.260 0.000 1.074 142 L CA 1.711 56.457 54.840 -0.158 0.000 0.763 142 L CB -1.473 40.604 42.059 0.031 0.000 0.890 142 L HN 0.113 nan 8.230 nan 0.000 0.434 143 V N 0.345 120.115 119.914 -0.239 0.000 2.214 143 V HA -0.362 3.758 4.120 -0.001 0.000 0.247 143 V C 2.389 178.311 176.094 -0.287 0.000 1.051 143 V CA 2.384 64.503 62.300 -0.301 0.000 1.003 143 V CB -0.434 31.099 31.823 -0.482 0.000 0.635 143 V HN 0.322 nan 8.190 nan 0.000 0.447 144 I N -0.486 119.917 120.570 -0.277 0.000 2.161 144 I HA -0.368 3.801 4.170 -0.001 0.000 0.246 144 I C 2.339 178.335 176.117 -0.201 0.000 1.048 144 I CA 1.776 62.963 61.300 -0.188 0.000 1.314 144 I CB -0.500 37.424 38.000 -0.126 0.000 1.014 144 I HN 0.294 nan 8.210 nan 0.000 0.418 145 I N 0.592 120.951 120.570 -0.352 0.000 2.043 145 I HA -0.386 3.784 4.170 -0.001 0.000 0.231 145 I C 2.639 178.591 176.117 -0.275 0.000 1.024 145 I CA 1.929 63.001 61.300 -0.380 0.000 1.309 145 I CB -1.579 36.082 38.000 -0.564 0.000 1.030 145 I HN 0.395 nan 8.210 nan 0.000 0.389 146 Q N 0.110 119.756 119.800 -0.256 0.000 2.047 146 Q HA -0.253 4.087 4.340 -0.001 0.000 0.211 146 Q C 2.170 178.135 176.000 -0.059 0.000 1.005 146 Q CA 1.908 57.629 55.803 -0.137 0.000 0.866 146 Q CB -0.318 28.361 28.738 -0.098 0.000 0.938 146 Q HN 0.377 nan 8.270 nan 0.000 0.414 147 I N 0.827 121.345 120.570 -0.085 0.000 2.148 147 I HA -0.375 3.795 4.170 -0.001 0.000 0.229 147 I C 2.382 178.446 176.117 -0.087 0.000 0.993 147 I CA 2.059 63.319 61.300 -0.067 0.000 1.295 147 I CB -1.724 36.238 38.000 -0.064 0.000 1.004 147 I HN 0.310 nan 8.210 nan 0.000 0.386 148 A N -0.378 122.349 122.820 -0.155 0.000 1.986 148 A HA -0.240 4.080 4.320 -0.001 0.000 0.220 148 A C 2.203 179.639 177.584 -0.246 0.000 1.171 148 A CA 1.629 53.481 52.037 -0.308 0.000 0.640 148 A CB -0.976 17.584 19.000 -0.734 0.000 0.811 148 A HN 0.389 nan 8.150 nan 0.000 0.451 149 F N 0.239 119.990 119.950 -0.330 0.000 2.234 149 F HA 0.030 4.557 4.527 -0.001 0.000 0.299 149 F C 2.515 178.221 175.800 -0.157 0.000 1.087 149 F CA 0.736 58.605 58.000 -0.217 0.000 1.340 149 F CB -0.795 38.123 39.000 -0.138 0.000 1.031 149 F HN 0.268 nan 8.300 nan 0.000 0.500 150 G N -1.585 107.232 108.800 0.028 0.000 2.404 150 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.215 150 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.215 150 G C 1.900 176.761 174.900 -0.065 0.000 1.174 150 G CA 0.981 46.067 45.100 -0.024 0.000 0.780 150 G HN 0.371 nan 8.290 nan 0.000 0.537 151 S N 0.055 115.706 115.700 -0.083 0.000 2.383 151 S HA -0.121 4.348 4.470 -0.001 0.000 0.229 151 S C 2.369 176.929 174.600 -0.067 0.000 1.030 151 S CA 0.979 59.133 58.200 -0.076 0.000 1.002 151 S CB -0.252 62.904 63.200 -0.073 0.000 0.829 151 S HN 0.171 nan 8.310 nan 0.000 0.467 152 I N 1.963 122.454 120.570 -0.131 0.000 2.099 152 I HA -0.175 3.995 4.170 -0.001 0.000 0.239 152 I C 2.332 178.407 176.117 -0.070 0.000 1.066 152 I CA 1.402 62.608 61.300 -0.158 0.000 1.324 152 I CB -1.366 36.408 38.000 -0.376 0.000 1.037 152 I HN 0.385 nan 8.210 nan 0.000 0.401 153 I N 0.515 121.036 120.570 -0.082 0.000 2.185 153 I HA -0.370 3.800 4.170 -0.001 0.000 0.246 153 I C 2.596 178.764 176.117 0.084 0.000 1.088 153 I CA 1.506 62.801 61.300 -0.008 0.000 1.347 153 I CB -0.355 37.640 38.000 -0.009 0.000 1.041 153 I HN 0.243 nan 8.210 nan 0.000 0.415 154 L N 0.370 121.623 121.223 0.049 0.000 2.017 154 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 154 L C 2.557 179.556 176.870 0.215 0.000 1.073 154 L CA 1.539 56.440 54.840 0.101 0.000 0.745 154 L CB -0.646 41.388 42.059 -0.043 0.000 0.894 154 L HN 0.230 nan 8.230 nan 0.000 0.432 155 I N -1.318 119.360 120.570 0.180 0.000 2.248 155 I HA -0.347 3.823 4.170 -0.001 0.000 0.248 155 I C 2.334 178.577 176.117 0.209 0.000 1.107 155 I CA 1.681 63.103 61.300 0.204 0.000 1.373 155 I CB -0.534 37.606 38.000 0.234 0.000 1.055 155 I HN 0.184 nan 8.210 nan 0.000 0.418 156 Y N 0.307 120.610 120.300 0.005 0.000 2.448 156 Y HA 0.070 4.620 4.550 -0.001 0.000 0.289 156 Y C 2.302 178.190 175.900 -0.018 0.000 1.114 156 Y CA 0.517 58.604 58.100 -0.021 0.000 1.235 156 Y CB -0.335 38.101 38.460 -0.040 0.000 1.045 156 Y HN 0.051 nan 8.280 nan 0.000 0.554 157 L N -0.347 120.984 121.223 0.180 0.000 2.156 157 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 157 L C 2.079 178.998 176.870 0.081 0.000 1.095 157 L CA 1.570 56.500 54.840 0.149 0.000 0.770 157 L CB -0.307 41.928 42.059 0.293 0.000 0.914 157 L HN 0.159 nan 8.230 nan 0.000 0.439 158 D N -0.014 120.459 120.400 0.120 0.000 2.084 158 D HA -0.221 4.418 4.640 -0.001 0.000 0.194 158 D C 2.019 178.262 176.300 -0.096 0.000 0.990 158 D CA 1.281 55.275 54.000 -0.011 0.000 0.826 158 D CB 0.140 40.970 40.800 0.051 0.000 0.971 158 D HN 0.108 nan 8.370 nan 0.000 0.453 159 E N 0.305 120.436 120.200 -0.116 0.000 2.086 159 E HA -0.205 4.145 4.350 -0.001 0.000 0.200 159 E C 2.509 178.996 176.600 -0.188 0.000 1.012 159 E CA 0.880 57.172 56.400 -0.180 0.000 0.812 159 E CB -0.485 29.029 29.700 -0.309 0.000 0.743 159 E HN 0.511 nan 8.360 nan 0.000 0.453 160 I N 0.817 121.247 120.570 -0.233 0.000 2.052 160 I HA -0.311 3.858 4.170 -0.001 0.000 0.235 160 I C 2.579 178.526 176.117 -0.283 0.000 1.046 160 I CA 1.299 62.374 61.300 -0.376 0.000 1.308 160 I CB -0.825 36.916 38.000 -0.431 0.000 1.031 160 I HN -0.062 nan 8.210 nan 0.000 0.395 161 V N 0.555 120.340 119.914 -0.216 0.000 2.250 161 V HA -0.343 3.777 4.120 -0.001 0.000 0.250 161 V C 2.471 178.484 176.094 -0.135 0.000 1.060 161 V CA 2.456 64.652 62.300 -0.172 0.000 1.030 161 V CB -1.179 30.516 31.823 -0.214 0.000 0.643 161 V HN 0.426 nan 8.190 nan 0.000 0.445 162 S N -0.378 115.244 115.700 -0.130 0.000 2.440 162 S HA -0.200 4.270 4.470 -0.001 0.000 0.240 162 S C 1.445 176.006 174.600 -0.066 0.000 1.014 162 S CA 1.724 59.868 58.200 -0.093 0.000 0.980 162 S CB -0.256 62.891 63.200 -0.087 0.000 0.775 162 S HN 0.747 nan 8.310 nan 0.000 0.499 163 K N -1.397 118.977 120.400 -0.043 0.000 2.562 163 K HA 0.268 4.588 4.320 -0.001 0.000 0.201 163 K C -0.473 176.131 176.600 0.008 0.000 1.131 163 K CA 0.030 56.316 56.287 -0.001 0.000 1.059 163 K CB 0.859 33.390 32.500 0.052 0.000 0.913 163 K HN 0.225 nan 8.250 nan 0.000 0.563 164 Y N -0.811 119.298 120.300 -0.318 0.000 2.648 164 Y HA 0.254 4.804 4.550 -0.001 0.000 0.270 164 Y C 0.984 176.738 175.900 -0.243 0.000 1.043 164 Y CA -0.383 57.445 58.100 -0.453 0.000 1.238 164 Y CB 1.740 39.502 38.460 -1.162 0.000 1.385 164 Y HN 0.104 nan 8.280 nan 0.000 0.569 165 G N -0.329 108.447 108.800 -0.039 0.000 3.310 165 G HA2 0.561 4.520 3.960 -0.001 0.000 0.174 165 G HA3 0.561 4.520 3.960 -0.001 0.000 0.174 165 G C -0.789 174.074 174.900 -0.063 0.000 1.097 165 G CA -0.485 44.618 45.100 0.004 0.000 0.795 165 G HN -0.090 nan 8.290 nan 0.000 0.670 166 I N -0.104 120.414 120.570 -0.086 0.000 3.170 166 I HA 0.625 4.795 4.170 -0.001 0.000 0.312 166 I C 1.278 177.336 176.117 -0.099 0.000 1.085 166 I CA -0.274 60.966 61.300 -0.101 0.000 0.999 166 I CB 1.522 39.444 38.000 -0.130 0.000 1.233 166 I HN 1.028 nan 8.210 nan 0.000 0.467 167 G N 1.974 110.725 108.800 -0.082 0.000 2.602 167 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.306 167 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.306 167 G C -0.090 174.753 174.900 -0.095 0.000 1.301 167 G CA 0.468 45.522 45.100 -0.077 0.000 0.974 167 G HN 0.924 nan 8.290 nan 0.000 0.547 168 S N -1.102 114.521 115.700 -0.127 0.000 2.549 168 S HA 0.666 5.135 4.470 -0.001 0.000 0.280 168 S C 1.320 175.736 174.600 -0.307 0.000 1.109 168 S CA 0.411 58.513 58.200 -0.162 0.000 0.905 168 S CB 1.296 64.438 63.200 -0.096 0.000 1.081 168 S HN 1.951 nan 8.310 nan 0.000 0.477 169 G N 3.283 111.852 108.800 -0.385 0.000 2.552 169 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.216 169 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.216 169 G C 1.293 175.729 174.900 -0.772 0.000 1.240 169 G CA 1.313 45.931 45.100 -0.802 0.000 0.796 169 G HN 0.794 nan 8.290 nan 0.000 0.568 170 I N 1.455 121.873 120.570 -0.253 0.000 2.064 170 I HA -0.249 3.921 4.170 -0.001 0.000 0.234 170 I C 3.123 179.180 176.117 -0.099 0.000 1.019 170 I CA 1.641 62.924 61.300 -0.029 0.000 1.301 170 I CB -1.270 36.725 38.000 -0.009 0.000 1.017 170 I HN 0.265 nan 8.210 nan 0.000 0.392 171 G N 1.201 109.932 108.800 -0.114 0.000 2.649 171 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.220 171 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.220 171 G C 1.640 176.465 174.900 -0.125 0.000 1.189 171 G CA 1.513 46.557 45.100 -0.094 0.000 0.777 171 G HN 0.450 nan 8.290 nan 0.000 0.602 172 L N -0.533 120.550 121.223 -0.234 0.000 1.915 172 L HA -0.120 4.219 4.340 -0.001 0.000 0.225 172 L C 2.748 179.487 176.870 -0.219 0.000 1.084 172 L CA 2.269 56.943 54.840 -0.276 0.000 0.788 172 L CB -0.648 41.127 42.059 -0.473 0.000 0.892 172 L HN 0.351 nan 8.230 nan 0.000 0.434 173 F N 0.103 119.864 119.950 -0.314 0.000 2.068 173 F HA -0.457 4.070 4.527 -0.001 0.000 0.289 173 F C 2.484 178.097 175.800 -0.313 0.000 1.089 173 F CA 1.939 59.646 58.000 -0.490 0.000 1.263 173 F CB -0.624 38.178 39.000 -0.330 0.000 0.955 173 F HN 0.251 nan 8.300 nan 0.000 0.501 174 I N 0.010 120.605 120.570 0.040 0.000 2.099 174 I HA -0.348 3.821 4.170 -0.001 0.000 0.239 174 I C 2.759 178.884 176.117 0.013 0.000 1.066 174 I CA 1.362 62.674 61.300 0.020 0.000 1.324 174 I CB -1.030 36.967 38.000 -0.005 0.000 1.037 174 I HN 0.174 nan 8.210 nan 0.000 0.401 175 A N 0.879 123.694 122.820 -0.010 0.000 1.940 175 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 175 A C 2.568 180.170 177.584 0.031 0.000 1.176 175 A CA 1.979 54.019 52.037 0.006 0.000 0.631 175 A CB -0.813 18.184 19.000 -0.006 0.000 0.814 175 A HN 0.483 nan 8.150 nan 0.000 0.446 176 A N -0.368 122.449 122.820 -0.005 0.000 1.851 176 A HA 0.055 4.375 4.320 -0.001 0.000 0.216 176 A C 2.475 180.240 177.584 0.300 0.000 1.195 176 A CA 2.219 54.306 52.037 0.084 0.000 0.622 176 A CB -1.563 17.280 19.000 -0.261 0.000 0.831 176 A HN 0.769 nan 8.150 nan 0.000 0.444 177 G N -0.550 108.384 108.800 0.224 0.000 2.480 177 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.216 177 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.216 177 G C 1.549 176.544 174.900 0.159 0.000 1.200 177 G CA 1.637 46.900 45.100 0.273 0.000 0.782 177 G HN 0.377 nan 8.290 nan 0.000 0.554 178 V N 1.215 121.189 119.914 0.101 0.000 2.231 178 V HA -0.257 3.863 4.120 -0.001 0.000 0.248 178 V C 3.125 179.254 176.094 0.058 0.000 1.054 178 V CA 2.448 64.786 62.300 0.063 0.000 1.015 178 V CB -1.064 30.782 31.823 0.038 0.000 0.638 178 V HN 0.391 nan 8.190 nan 0.000 0.444 179 S N -0.852 114.876 115.700 0.047 0.000 2.369 179 S HA -0.390 4.080 4.470 -0.001 0.000 0.225 179 S C 1.998 176.594 174.600 -0.006 0.000 1.043 179 S CA 2.314 60.506 58.200 -0.013 0.000 1.074 179 S CB -0.488 62.680 63.200 -0.054 0.000 0.962 179 S HN 0.709 nan 8.310 nan 0.000 0.433 180 Q N 0.418 120.225 119.800 0.013 0.000 2.014 180 Q HA -0.180 4.160 4.340 -0.001 0.000 0.207 180 Q C 2.072 178.098 176.000 0.044 0.000 0.993 180 Q CA 2.068 57.850 55.803 -0.035 0.000 0.850 180 Q CB -0.584 28.073 28.738 -0.134 0.000 0.916 180 Q HN 0.505 nan 8.270 nan 0.000 0.417 181 T N 1.439 116.029 114.554 0.060 0.000 2.751 181 T HA -0.209 4.141 4.350 -0.001 0.000 0.268 181 T C 1.730 176.479 174.700 0.082 0.000 1.045 181 T CA 1.611 63.752 62.100 0.068 0.000 1.142 181 T CB -0.198 68.711 68.868 0.068 0.000 0.851 181 T HN 0.297 nan 8.240 nan 0.000 0.474 182 I N -0.683 119.950 120.570 0.105 0.000 2.188 182 I HA -0.006 4.163 4.170 -0.001 0.000 0.237 182 I C 1.977 178.207 176.117 0.188 0.000 1.073 182 I CA 1.164 62.544 61.300 0.133 0.000 1.359 182 I CB -0.376 37.721 38.000 0.161 0.000 1.083 182 I HN 0.175 nan 8.210 nan 0.000 0.412 183 F N 0.407 120.326 119.950 -0.051 0.000 2.236 183 F HA -0.255 4.272 4.527 -0.001 0.000 0.302 183 F C 2.385 178.149 175.800 -0.060 0.000 1.073 183 F CA 0.834 58.796 58.000 -0.063 0.000 1.336 183 F CB -0.109 38.856 39.000 -0.057 0.000 1.040 183 F HN -0.100 nan 8.300 nan 0.000 0.507 184 V N -0.890 119.094 119.914 0.117 0.000 2.426 184 V HA -0.099 4.020 4.120 -0.001 0.000 0.242 184 V C 2.587 178.690 176.094 0.015 0.000 1.036 184 V CA 1.734 64.060 62.300 0.043 0.000 1.044 184 V CB -0.971 30.869 31.823 0.028 0.000 0.688 184 V HN 0.388 nan 8.190 nan 0.000 0.462 185 G N -0.290 108.539 108.800 0.048 0.000 2.442 185 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.219 185 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.219 185 G C 1.651 176.614 174.900 0.105 0.000 1.141 185 G CA 1.259 46.412 45.100 0.088 0.000 0.763 185 G HN 0.600 nan 8.290 nan 0.000 0.554 186 A N -0.254 122.571 122.820 0.009 0.000 1.911 186 A HA 0.416 4.736 4.320 -0.001 0.000 0.212 186 A C 2.192 179.576 177.584 -0.333 0.000 1.189 186 A CA 0.934 52.913 52.037 -0.096 0.000 0.639 186 A CB -0.034 18.861 19.000 -0.175 0.000 0.839 186 A HN 0.325 nan 8.150 nan 0.000 0.449 187 L N -1.567 119.450 121.223 -0.343 0.000 2.749 187 L HA 0.272 4.612 4.340 -0.001 0.000 0.242 187 L C 1.811 178.609 176.870 -0.120 0.000 1.103 187 L CA 0.045 54.596 54.840 -0.483 0.000 0.906 187 L CB -0.246 41.552 42.059 -0.435 0.000 1.228 187 L HN 0.385 nan 8.230 nan 0.000 0.517 188 G N 1.356 110.140 108.800 -0.026 0.000 2.335 188 G HA2 0.016 3.975 3.960 -0.001 0.000 0.285 188 G HA3 0.016 3.975 3.960 -0.001 0.000 0.285 188 G C -1.746 173.258 174.900 0.173 0.000 1.448 188 G CA -0.210 44.938 45.100 0.081 0.000 1.070 188 G HN -0.030 nan 8.290 nan 0.000 0.564 189 P HA -0.035 nan 4.420 nan 0.000 0.202 189 P C 1.167 178.541 177.300 0.124 0.000 1.171 189 P CA 1.167 64.332 63.100 0.109 0.000 0.925 189 P CB 0.018 31.749 31.700 0.050 0.000 0.760 190 E N 0.267 120.495 120.200 0.048 0.000 2.357 190 E HA 0.133 4.482 4.350 -0.001 0.000 0.194 190 E C 0.850 177.427 176.600 -0.039 0.000 1.177 190 E CA -0.384 56.022 56.400 0.008 0.000 0.998 190 E CB -0.843 28.833 29.700 -0.040 0.000 1.106 190 E HN 0.218 nan 8.360 nan 0.000 0.470 191 G N 0.106 108.935 108.800 0.048 0.000 2.464 191 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.231 191 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.231 191 G C 0.084 174.944 174.900 -0.066 0.000 1.267 191 G CA -0.170 44.893 45.100 -0.063 0.000 0.863 191 G HN 0.212 nan 8.290 nan 0.000 0.559 192 Y N 1.442 121.716 120.300 -0.043 0.000 2.220 192 Y HA -0.049 4.501 4.550 -0.001 0.000 0.291 192 Y C 2.628 178.535 175.900 0.010 0.000 1.129 192 Y CA 1.050 59.184 58.100 0.057 0.000 1.161 192 Y CB -0.424 38.054 38.460 0.030 0.000 0.997 192 Y HN 0.468 nan 8.280 nan 0.000 0.522 193 L N -0.810 120.366 121.223 -0.079 0.000 2.089 193 L HA -0.258 4.082 4.340 -0.001 0.000 0.213 193 L C 1.771 178.688 176.870 0.080 0.000 1.079 193 L CA 1.846 56.582 54.840 -0.173 0.000 0.758 193 L CB -0.740 40.942 42.059 -0.630 0.000 0.891 193 L HN 0.330 nan 8.230 nan 0.000 0.433 194 W N -0.270 121.096 121.300 0.110 0.000 2.418 194 W HA -0.129 4.531 4.660 -0.001 0.000 0.319 194 W C 2.548 179.063 176.519 -0.007 0.000 1.183 194 W CA 0.355 57.722 57.345 0.036 0.000 1.327 194 W CB -0.408 29.047 29.460 -0.008 0.000 1.163 194 W HN -0.116 nan 8.180 nan 0.000 0.479 195 K N -0.151 120.375 120.400 0.210 0.000 2.207 195 K HA -0.275 4.044 4.320 -0.001 0.000 0.208 195 K C 1.748 178.213 176.600 -0.226 0.000 1.046 195 K CA 2.050 58.262 56.287 -0.125 0.000 0.929 195 K CB -0.547 31.903 32.500 -0.083 0.000 0.720 195 K HN 0.146 nan 8.250 nan 0.000 0.463 196 F N 0.726 120.686 119.950 0.016 0.000 2.147 196 F HA -0.107 4.419 4.527 -0.001 0.000 0.291 196 F C 1.814 177.638 175.800 0.041 0.000 1.093 196 F CA 0.703 58.743 58.000 0.068 0.000 1.263 196 F CB -0.330 38.753 39.000 0.139 0.000 1.036 196 F HN -0.166 nan 8.300 nan 0.000 0.481 197 L N 1.610 122.867 121.223 0.056 0.000 2.013 197 L HA -0.287 4.052 4.340 -0.001 0.000 0.212 197 L C 2.428 179.216 176.870 -0.137 0.000 1.073 197 L CA 2.005 56.831 54.840 -0.023 0.000 0.753 197 L CB -1.783 40.447 42.059 0.286 0.000 0.890 197 L HN 0.422 nan 8.230 nan 0.000 0.432 198 N N -1.046 117.608 118.700 -0.077 0.000 2.084 198 N HA -0.202 4.537 4.740 -0.001 0.000 0.190 198 N C 1.972 177.365 175.510 -0.194 0.000 1.030 198 N CA 1.652 54.629 53.050 -0.120 0.000 0.849 198 N CB 0.008 38.434 38.487 -0.102 0.000 1.012 198 N HN 0.295 nan 8.380 nan 0.000 0.423 199 S N 0.247 115.781 115.700 -0.276 0.000 2.419 199 S HA -0.021 4.449 4.470 -0.001 0.000 0.235 199 S C 2.052 176.490 174.600 -0.270 0.000 1.019 199 S CA 0.478 58.516 58.200 -0.271 0.000 0.982 199 S CB -0.189 62.841 63.200 -0.284 0.000 0.789 199 S HN 0.374 nan 8.310 nan 0.000 0.490 200 L N 0.398 121.392 121.223 -0.382 0.000 2.044 200 L HA 0.013 4.352 4.340 -0.001 0.000 0.205 200 L C 2.245 179.012 176.870 -0.173 0.000 1.075 200 L CA 1.179 55.829 54.840 -0.317 0.000 0.747 200 L CB -0.346 41.480 42.059 -0.389 0.000 0.903 200 L HN 0.373 nan 8.230 nan 0.000 0.435 201 I N -0.603 119.877 120.570 -0.151 0.000 2.127 201 I HA -0.351 3.819 4.170 -0.001 0.000 0.241 201 I C 2.484 178.549 176.117 -0.086 0.000 1.075 201 I CA 1.153 62.394 61.300 -0.099 0.000 1.334 201 I CB -0.234 37.713 38.000 -0.089 0.000 1.040 201 I HN 0.315 nan 8.210 nan 0.000 0.405 202 Q N 0.838 120.580 119.800 -0.097 0.000 2.248 202 Q HA -0.160 4.180 4.340 -0.001 0.000 0.208 202 Q C 1.421 177.385 176.000 -0.061 0.000 0.984 202 Q CA 1.636 57.394 55.803 -0.075 0.000 0.875 202 Q CB -0.290 28.398 28.738 -0.083 0.000 0.910 202 Q HN 0.648 nan 8.270 nan 0.000 0.433 203 G N -1.273 107.485 108.800 -0.070 0.000 2.134 203 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.209 203 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.209 203 G C 0.077 174.954 174.900 -0.038 0.000 0.993 203 G CA 0.265 45.335 45.100 -0.050 0.000 0.669 203 G HN 0.796 nan 8.290 nan 0.000 0.519 204 V N -2.862 117.024 119.914 -0.046 0.000 2.666 204 V HA 0.571 4.691 4.120 -0.001 0.000 0.306 204 V C -1.780 174.308 176.094 -0.010 0.000 1.156 204 V CA -1.969 60.322 62.300 -0.016 0.000 1.274 204 V CB 0.758 32.580 31.823 -0.002 0.000 1.536 204 V HN 0.025 nan 8.190 nan 0.000 0.640 205 P HA -0.144 nan 4.420 nan 0.000 0.240 205 P C -0.145 177.211 177.300 0.094 0.000 1.079 205 P CA 1.141 64.227 63.100 -0.024 0.000 0.839 205 P CB -0.163 31.549 31.700 0.019 0.000 0.750 206 N N 3.694 122.490 118.700 0.160 0.000 2.462 206 N HA 0.118 4.857 4.740 -0.001 0.000 0.242 206 N C 0.882 176.641 175.510 0.416 0.000 1.010 206 N CA -0.244 52.992 53.050 0.310 0.000 0.939 206 N CB 0.330 39.120 38.487 0.504 0.000 1.127 206 N HN 0.305 nan 8.380 nan 0.000 0.509 207 I N 2.583 123.313 120.570 0.266 0.000 3.083 207 I HA -0.101 4.069 4.170 -0.001 0.000 0.273 207 I C 1.267 177.448 176.117 0.107 0.000 1.297 207 I CA 0.923 62.338 61.300 0.192 0.000 1.452 207 I CB 0.300 38.361 38.000 0.102 0.000 1.078 207 I HN 0.576 nan 8.210 nan 0.000 0.484 208 E N -0.720 119.543 120.200 0.104 0.000 2.478 208 E HA -0.115 4.235 4.350 -0.001 0.000 0.194 208 E C 1.191 177.723 176.600 -0.113 0.000 1.045 208 E CA 0.408 56.780 56.400 -0.047 0.000 0.868 208 E CB 0.255 29.887 29.700 -0.112 0.000 0.885 208 E HN 0.571 nan 8.360 nan 0.000 0.505 209 Y N -0.450 119.948 120.300 0.164 0.000 2.476 209 Y HA 0.092 4.642 4.550 -0.001 0.000 0.283 209 Y C 1.958 177.897 175.900 0.065 0.000 1.109 209 Y CA 0.408 58.656 58.100 0.246 0.000 1.246 209 Y CB 0.424 39.119 38.460 0.392 0.000 1.068 209 Y HN 0.077 nan 8.280 nan 0.000 0.552 210 I N -1.042 119.554 120.570 0.045 0.000 3.265 210 I HA 0.050 4.220 4.170 -0.001 0.000 0.282 210 I C 2.169 178.114 176.117 -0.288 0.000 1.207 210 I CA 0.805 61.905 61.300 -0.334 0.000 1.449 210 I CB -0.179 37.220 38.000 -1.002 0.000 1.121 210 I HN 0.117 nan 8.210 nan 0.000 0.442 211 A N 3.486 126.181 122.820 -0.209 0.000 1.862 211 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 211 A C 0.116 177.563 177.584 -0.228 0.000 1.251 211 A CA 2.585 54.508 52.037 -0.189 0.000 0.673 211 A CB -2.536 16.378 19.000 -0.144 0.000 0.843 211 A HN 0.428 nan 8.150 nan 0.000 0.458 212 P HA -0.211 nan 4.420 nan 0.000 0.218 212 P C 1.582 178.722 177.300 -0.266 0.000 1.150 212 P CA 1.710 64.619 63.100 -0.319 0.000 0.841 212 P CB -0.250 31.129 31.700 -0.534 0.000 0.784 213 I N -0.823 119.577 120.570 -0.284 0.000 2.252 213 I HA -0.197 3.973 4.170 -0.001 0.000 0.245 213 I C 2.604 178.621 176.117 -0.167 0.000 1.102 213 I CA 1.114 62.288 61.300 -0.210 0.000 1.385 213 I CB -0.331 37.540 38.000 -0.215 0.000 1.064 213 I HN -0.148 nan 8.210 nan 0.000 0.414 214 I N 0.281 120.748 120.570 -0.172 0.000 2.133 214 I HA -0.195 3.974 4.170 -0.001 0.000 0.238 214 I C 2.749 178.806 176.117 -0.099 0.000 1.074 214 I CA 1.499 62.722 61.300 -0.129 0.000 1.342 214 I CB -1.400 36.524 38.000 -0.127 0.000 1.053 214 I HN 0.231 nan 8.210 nan 0.000 0.404 215 G N 0.994 109.729 108.800 -0.109 0.000 2.606 215 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.221 215 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.221 215 G C 1.629 176.486 174.900 -0.072 0.000 1.152 215 G CA 2.028 47.075 45.100 -0.088 0.000 0.765 215 G HN 0.371 nan 8.290 nan 0.000 0.595 216 T N 1.087 115.594 114.554 -0.078 0.000 2.777 216 T HA 0.013 4.363 4.350 -0.001 0.000 0.266 216 T C 2.402 177.110 174.700 0.013 0.000 1.040 216 T CA 1.033 63.108 62.100 -0.042 0.000 1.141 216 T CB -0.116 68.720 68.868 -0.054 0.000 0.868 216 T HN 0.324 nan 8.240 nan 0.000 0.444 217 I N 0.838 121.401 120.570 -0.011 0.000 2.113 217 I HA -0.153 4.016 4.170 -0.001 0.000 0.238 217 I C 2.305 178.472 176.117 0.083 0.000 1.070 217 I CA 1.387 62.710 61.300 0.038 0.000 1.332 217 I CB -0.560 37.434 38.000 -0.010 0.000 1.044 217 I HN 0.184 nan 8.210 nan 0.000 0.402 218 I N 0.258 120.837 120.570 0.016 0.000 2.087 218 I HA -0.345 3.824 4.170 -0.001 0.000 0.240 218 I C 2.642 178.755 176.117 -0.007 0.000 1.054 218 I CA 1.580 62.878 61.300 -0.002 0.000 1.311 218 I CB -0.628 37.352 38.000 -0.033 0.000 1.024 218 I HN 0.051 nan 8.210 nan 0.000 0.402 219 V N 0.769 120.674 119.914 -0.016 0.000 2.214 219 V HA -0.360 3.759 4.120 -0.001 0.000 0.247 219 V C 2.284 178.366 176.094 -0.020 0.000 1.051 219 V CA 2.494 64.769 62.300 -0.041 0.000 1.003 219 V CB -0.696 31.098 31.823 -0.048 0.000 0.635 219 V HN 0.419 nan 8.190 nan 0.000 0.447 220 F N 0.226 120.136 119.950 -0.065 0.000 2.048 220 F HA -0.325 4.201 4.527 -0.001 0.000 0.296 220 F C 2.092 177.869 175.800 -0.039 0.000 1.109 220 F CA 2.333 60.304 58.000 -0.048 0.000 1.214 220 F CB -0.586 38.391 39.000 -0.037 0.000 0.963 220 F HN 0.075 nan 8.300 nan 0.000 0.491 221 L N -0.418 120.787 121.223 -0.030 0.000 1.990 221 L HA -0.314 4.026 4.340 -0.001 0.000 0.213 221 L C 2.712 179.490 176.870 -0.152 0.000 1.072 221 L CA 2.091 56.874 54.840 -0.096 0.000 0.755 221 L CB -0.803 41.283 42.059 0.045 0.000 0.889 221 L HN 0.428 nan 8.230 nan 0.000 0.432 222 M N -0.134 119.400 119.600 -0.110 0.000 2.126 222 M HA -0.219 4.261 4.480 -0.001 0.000 0.259 222 M C 2.341 178.560 176.300 -0.136 0.000 1.073 222 M CA 2.135 57.367 55.300 -0.114 0.000 1.103 222 M CB -0.223 32.288 32.600 -0.148 0.000 1.284 222 M HN 0.011 nan 8.290 nan 0.000 0.420 223 V N 0.591 120.394 119.914 -0.185 0.000 2.311 223 V HA -0.331 3.789 4.120 -0.001 0.000 0.256 223 V C 2.430 178.407 176.094 -0.195 0.000 1.077 223 V CA 2.132 64.320 62.300 -0.185 0.000 1.067 223 V CB -1.119 30.595 31.823 -0.181 0.000 0.659 223 V HN 0.543 nan 8.190 nan 0.000 0.451 224 V N -1.268 118.444 119.914 -0.337 0.000 2.343 224 V HA -0.314 3.805 4.120 -0.001 0.000 0.247 224 V C 2.067 178.058 176.094 -0.171 0.000 1.051 224 V CA 2.259 64.339 62.300 -0.366 0.000 1.036 224 V CB -0.973 30.471 31.823 -0.632 0.000 0.654 224 V HN 0.626 nan 8.190 nan 0.000 0.451 225 Y N 1.246 121.410 120.300 -0.226 0.000 2.284 225 Y HA -0.451 4.099 4.550 -0.001 0.000 0.247 225 Y C 1.753 177.586 175.900 -0.112 0.000 1.337 225 Y CA 1.904 59.916 58.100 -0.146 0.000 1.027 225 Y CB -0.826 37.559 38.460 -0.125 0.000 0.826 225 Y HN 0.293 nan 8.280 nan 0.000 0.526 226 A N -0.317 122.556 122.820 0.088 0.000 2.311 226 A HA 0.077 4.396 4.320 -0.001 0.000 0.269 226 A C 1.104 178.625 177.584 -0.106 0.000 1.514 226 A CA 0.563 52.621 52.037 0.035 0.000 0.827 226 A CB -0.536 18.554 19.000 0.151 0.000 1.358 226 A HN 0.562 nan 8.150 nan 0.000 0.549 227 E N -3.150 117.010 120.200 -0.067 0.000 2.805 227 E HA -0.269 4.081 4.350 -0.001 0.000 0.266 227 E C 0.516 177.000 176.600 -0.194 0.000 1.092 227 E CA 0.681 56.994 56.400 -0.146 0.000 0.781 227 E CB -1.967 27.550 29.700 -0.305 0.000 1.379 227 E HN 0.676 nan 8.360 nan 0.000 0.433 228 C N -1.086 118.122 119.300 -0.154 0.000 4.304 228 C HA 0.249 4.708 4.460 -0.001 0.000 0.455 228 C C 1.154 176.071 174.990 -0.122 0.000 1.625 228 C CA -0.176 58.748 59.018 -0.155 0.000 2.132 228 C CB 0.256 27.867 27.740 -0.216 0.000 3.225 228 C HN 0.378 nan 8.230 nan 0.000 0.669 229 M N 1.908 121.445 119.600 -0.106 0.000 3.168 229 M HA 0.145 4.625 4.480 -0.001 0.000 0.202 229 M C 1.398 177.674 176.300 -0.040 0.000 1.310 229 M CA 0.111 55.368 55.300 -0.071 0.000 1.302 229 M CB -0.368 32.212 32.600 -0.034 0.000 1.484 229 M HN 0.360 nan 8.290 nan 0.000 0.434 230 R N 1.552 122.030 120.500 -0.037 0.000 2.513 230 R HA -0.013 4.326 4.340 -0.001 0.000 0.184 230 R C 0.772 177.055 176.300 -0.029 0.000 0.867 230 R CA 1.222 57.310 56.100 -0.020 0.000 0.885 230 R CB -0.078 30.216 30.300 -0.009 0.000 0.651 230 R HN 0.403 nan 8.270 nan 0.000 0.489 231 R N 0.019 120.503 120.500 -0.028 0.000 2.259 231 R HA -0.057 4.282 4.340 -0.001 0.000 0.226 231 R C -1.524 174.762 176.300 -0.024 0.000 0.736 231 R CA -0.116 55.963 56.100 -0.036 0.000 0.774 231 R CB -0.578 29.688 30.300 -0.057 0.000 1.535 231 R HN 0.310 nan 8.270 nan 0.000 0.319 232 R N 2.867 123.358 120.500 -0.014 0.000 2.638 232 R HA 0.056 4.396 4.340 -0.001 0.000 0.351 232 R C 0.101 176.404 176.300 0.004 0.000 0.871 232 R CA 0.809 56.910 56.100 0.001 0.000 1.091 232 R CB -0.011 30.290 30.300 0.001 0.000 0.900 232 R HN 0.221 nan 8.270 nan 0.000 0.405 233 I N 1.536 122.114 120.570 0.014 0.000 3.511 233 I HA 0.448 4.617 4.170 -0.001 0.000 0.314 233 I C -0.067 176.067 176.117 0.027 0.000 1.231 233 I CA -0.770 60.537 61.300 0.012 0.000 0.989 233 I CB 1.494 39.484 38.000 -0.016 0.000 1.331 233 I HN 0.332 nan 8.210 nan 0.000 0.465 234 V N -1.600 118.321 119.914 0.012 0.000 3.576 234 V HA 0.198 4.318 4.120 -0.001 0.000 0.313 234 V C -0.520 175.575 176.094 0.002 0.000 2.010 234 V CA -0.191 62.108 62.300 -0.002 0.000 0.949 234 V CB 0.535 32.351 31.823 -0.011 0.000 0.992 234 V HN 0.730 nan 8.190 nan 0.000 0.464 235 V N -0.033 119.879 119.914 -0.004 0.000 3.062 235 V HA 0.348 4.467 4.120 -0.001 0.000 0.231 235 V C 0.064 176.129 176.094 -0.047 0.000 1.632 235 V CA 2.419 64.692 62.300 -0.044 0.000 1.115 235 V CB 0.459 32.268 31.823 -0.023 0.000 1.041 235 V HN 2.759 nan 8.190 nan 0.000 0.443 236 N N -0.077 118.630 118.700 0.011 0.000 6.632 236 N HA -0.231 4.509 4.740 -0.001 0.000 0.405 236 N C -0.236 175.341 175.510 0.111 0.000 0.933 236 N CA 1.547 54.626 53.050 0.048 0.000 1.142 236 N CB -1.369 37.126 38.487 0.012 0.000 0.879 236 N HN 0.585 nan 8.380 nan 0.000 0.283 237 Y N 0.097 120.389 120.300 -0.014 0.000 3.199 237 Y HA 0.625 5.175 4.550 -0.001 0.000 0.211 237 Y C 1.296 177.195 175.900 -0.001 0.000 0.959 237 Y CA 3.284 61.382 58.100 -0.003 0.000 1.528 237 Y CB -0.433 38.033 38.460 0.009 0.000 1.487 237 Y HN 1.472 nan 8.280 nan 0.000 0.403 238 A N 1.344 124.285 122.820 0.202 0.000 6.506 238 A HA 0.160 4.480 4.320 -0.001 0.000 0.234 238 A C -0.617 177.018 177.584 0.086 0.000 2.257 238 A CA 1.040 53.134 52.037 0.096 0.000 0.695 238 A CB -1.351 17.637 19.000 -0.020 0.000 0.929 238 A HN 0.471 nan 8.150 nan 0.000 0.364 239 K N -0.669 119.760 120.400 0.049 0.000 2.872 239 K HA 0.773 5.092 4.320 -0.001 0.000 0.291 239 K C -0.519 176.105 176.600 0.040 0.000 1.000 239 K CA -0.043 56.277 56.287 0.055 0.000 0.750 239 K CB 0.858 33.450 32.500 0.154 0.000 1.415 239 K HN 1.609 nan 8.250 nan 0.000 0.361 240 R N 0.138 120.668 120.500 0.050 0.000 5.433 240 R HA -0.059 4.281 4.340 -0.001 0.000 0.201 240 R C -0.824 175.516 176.300 0.066 0.000 0.859 240 R CA -0.378 55.752 56.100 0.049 0.000 1.110 240 R CB -0.508 29.813 30.300 0.035 0.000 1.373 240 R HN 0.685 nan 8.270 nan 0.000 0.592 241 Q N 1.123 120.975 119.800 0.086 0.000 2.469 241 Q HA -0.096 4.244 4.340 -0.001 0.000 0.279 241 Q C 0.567 176.723 176.000 0.260 0.000 1.097 241 Q CA 0.837 56.731 55.803 0.151 0.000 0.951 241 Q CB 0.664 29.458 28.738 0.093 0.000 1.297 241 Q HN 0.519 nan 8.270 nan 0.000 0.465 242 Q N -0.394 119.703 119.800 0.496 0.000 1.989 242 Q HA 0.457 4.797 4.340 -0.001 0.000 0.166 242 Q C -0.656 175.333 176.000 -0.018 0.000 0.536 242 Q CA 0.409 56.312 55.803 0.167 0.000 0.651 242 Q CB 1.401 30.029 28.738 -0.183 0.000 1.468 242 Q HN 0.747 nan 8.270 nan 0.000 0.350 243 G N 0.700 109.336 108.800 -0.274 0.000 2.376 243 G HA2 0.208 4.167 3.960 -0.001 0.000 0.302 243 G HA3 0.208 4.167 3.960 -0.001 0.000 0.302 243 G C -1.939 172.254 174.900 -1.179 0.000 1.586 243 G CA -0.790 43.364 45.100 -1.577 0.000 0.907 243 G HN 0.305 nan 8.290 nan 0.000 0.655 244 R N 1.577 121.216 120.500 -1.435 0.000 2.474 244 R HA 0.442 4.782 4.340 -0.001 0.000 0.339 244 R C 1.477 178.057 176.300 0.467 0.000 1.033 244 R CA 0.815 56.839 56.100 -0.127 0.000 0.997 244 R CB -0.613 29.674 30.300 -0.022 0.000 0.963 244 R HN 0.807 nan 8.270 nan 0.000 0.438 245 R N 1.641 122.309 120.500 0.281 0.000 4.007 245 R HA -0.203 4.136 4.340 -0.001 0.000 0.179 245 R C -0.386 176.058 176.300 0.240 0.000 0.380 245 R CA 1.526 57.757 56.100 0.218 0.000 0.809 245 R CB -2.044 28.349 30.300 0.156 0.000 0.955 245 R HN 0.374 nan 8.270 nan 0.000 0.576 246 V N 2.518 122.485 119.914 0.089 0.000 2.341 246 V HA 0.159 4.279 4.120 -0.001 0.000 0.248 246 V C 0.285 176.195 176.094 -0.307 0.000 1.107 246 V CA 0.931 63.184 62.300 -0.079 0.000 1.069 246 V CB -0.509 31.225 31.823 -0.149 0.000 1.177 246 V HN 0.403 nan 8.190 nan 0.000 0.492 247 Y N 2.125 122.421 120.300 -0.007 0.000 3.261 247 Y HA 0.500 5.050 4.550 -0.001 0.000 0.157 247 Y C 1.667 177.558 175.900 -0.016 0.000 0.889 247 Y CA 0.052 58.147 58.100 -0.009 0.000 1.869 247 Y CB -0.548 37.909 38.460 -0.006 0.000 1.379 247 Y HN 0.386 nan 8.280 nan 0.000 0.306 248 A N 2.202 125.126 122.820 0.173 0.000 2.608 248 A HA 0.218 4.538 4.320 -0.001 0.000 0.247 248 A C 0.731 178.322 177.584 0.011 0.000 0.972 248 A CA 0.422 52.496 52.037 0.062 0.000 0.838 248 A CB -0.836 18.181 19.000 0.029 0.000 0.856 248 A HN 0.619 nan 8.150 nan 0.000 0.478 249 A N 2.512 125.318 122.820 -0.024 0.000 2.475 249 A HA 0.454 4.774 4.320 -0.001 0.000 0.239 249 A C 0.694 178.220 177.584 -0.097 0.000 1.087 249 A CA 1.151 53.154 52.037 -0.056 0.000 0.779 249 A CB 0.124 19.085 19.000 -0.065 0.000 1.036 249 A HN 0.988 nan 8.150 nan 0.000 0.506 250 Q N -1.291 118.457 119.800 -0.087 0.000 2.634 250 Q HA 0.603 4.942 4.340 -0.001 0.000 0.417 250 Q C -0.115 175.820 176.000 -0.108 0.000 0.592 250 Q CA -0.147 55.599 55.803 -0.094 0.000 0.952 250 Q CB 1.168 29.826 28.738 -0.133 0.000 1.171 250 Q HN 1.223 nan 8.270 nan 0.000 0.369 251 S N -1.147 114.479 115.700 -0.124 0.000 4.321 251 S HA 0.182 4.652 4.470 -0.001 0.000 0.255 251 S C -1.102 173.392 174.600 -0.177 0.000 1.076 251 S CA -0.020 58.096 58.200 -0.139 0.000 1.463 251 S CB 0.721 63.831 63.200 -0.150 0.000 1.743 251 S HN 0.557 nan 8.310 nan 0.000 0.333 252 T N 0.030 114.437 114.554 -0.244 0.000 2.900 252 T HA 0.804 5.154 4.350 -0.001 0.000 0.295 252 T C -1.207 173.287 174.700 -0.344 0.000 1.044 252 T CA -0.294 61.684 62.100 -0.205 0.000 0.995 252 T CB 1.358 70.172 68.868 -0.091 0.000 1.072 252 T HN 0.634 nan 8.240 nan 0.000 0.473 253 H N 1.646 120.704 119.070 -0.019 0.000 3.641 253 H HA 0.920 5.476 4.556 -0.001 0.000 0.241 253 H C 0.002 175.320 175.328 -0.016 0.000 1.629 253 H CA -0.506 55.533 56.048 -0.016 0.000 1.609 253 H CB 0.671 30.424 29.762 -0.016 0.000 1.016 253 H HN 0.491 nan 8.280 nan 0.000 0.866 254 L N -2.054 119.262 121.223 0.154 0.000 2.697 254 L HA 0.098 4.438 4.340 -0.001 0.000 0.311 254 L C -1.805 175.091 176.870 0.045 0.000 0.742 254 L CA -1.211 53.667 54.840 0.064 0.000 1.131 254 L CB 0.181 42.259 42.059 0.033 0.000 1.701 254 L HN 0.431 nan 8.230 nan 0.000 0.339 255 P HA 0.044 nan 4.420 nan 0.000 0.206 255 P C 0.409 177.717 177.300 0.014 0.000 1.212 255 P CA 1.988 65.095 63.100 0.012 0.000 0.919 255 P CB 0.488 32.187 31.700 -0.003 0.000 0.755 256 L N -6.084 115.150 121.223 0.019 0.000 1.471 256 L HA 0.444 4.783 4.340 -0.001 0.000 0.149 256 L C 0.173 177.076 176.870 0.055 0.000 1.322 256 L CA 0.379 55.233 54.840 0.022 0.000 1.269 256 L CB -0.644 41.417 42.059 0.003 0.000 2.567 256 L HN 0.249 nan 8.230 nan 0.000 0.480 257 K N -1.353 119.074 120.400 0.046 0.000 5.904 257 K HA 0.515 4.834 4.320 -0.001 0.000 0.801 257 K C -2.009 174.612 176.600 0.035 0.000 0.884 257 K CA -0.011 56.314 56.287 0.064 0.000 1.101 257 K CB -0.053 32.535 32.500 0.148 0.000 2.131 257 K HN 0.653 nan 8.250 nan 0.000 1.083 258 V N 1.936 121.879 119.914 0.049 0.000 2.839 258 V HA 0.585 4.704 4.120 -0.001 0.000 0.284 258 V C -1.084 175.060 176.094 0.084 0.000 1.397 258 V CA 0.687 63.014 62.300 0.045 0.000 0.938 258 V CB 0.563 32.401 31.823 0.025 0.000 1.112 258 V HN 1.678 nan 8.190 nan 0.000 0.443 259 V N 4.474 124.447 119.914 0.098 0.000 2.974 259 V HA 0.157 4.276 4.120 -0.001 0.000 0.446 259 V C -0.305 175.942 176.094 0.255 0.000 0.812 259 V CA 1.099 63.485 62.300 0.143 0.000 1.754 259 V CB -1.281 30.641 31.823 0.165 0.000 2.149 259 V HN 2.825 nan 8.190 nan 0.000 0.430 260 Y N -0.588 119.739 120.300 0.045 0.000 2.868 260 Y HA -0.324 4.226 4.550 -0.001 0.000 0.466 260 Y C 1.709 177.613 175.900 0.005 0.000 1.223 260 Y CA 3.568 61.688 58.100 0.034 0.000 2.488 260 Y CB -2.026 36.470 38.460 0.059 0.000 1.217 260 Y HN 2.169 nan 8.280 nan 0.000 0.621 261 V N 0.623 120.709 119.914 0.286 0.000 2.408 261 V HA -0.543 3.577 4.120 -0.001 0.000 0.231 261 V C 1.642 177.638 176.094 -0.164 0.000 1.017 261 V CA 3.236 65.611 62.300 0.126 0.000 1.102 261 V CB -1.694 30.220 31.823 0.151 0.000 0.904 261 V HN 0.721 nan 8.190 nan 0.000 0.489 262 S N 0.449 116.071 115.700 -0.131 0.000 2.988 262 S HA -0.098 4.372 4.470 -0.001 0.000 0.237 262 S C 1.463 175.878 174.600 -0.308 0.000 0.989 262 S CA 0.766 58.839 58.200 -0.211 0.000 1.054 262 S CB -0.898 62.246 63.200 -0.093 0.000 0.818 262 S HN 0.675 nan 8.310 nan 0.000 0.526 263 N N 2.249 120.680 118.700 -0.449 0.000 2.171 263 N HA -0.052 4.687 4.740 -0.001 0.000 0.184 263 N C 1.419 176.667 175.510 -0.436 0.000 1.021 263 N CA 0.962 53.718 53.050 -0.491 0.000 0.854 263 N CB -0.235 37.747 38.487 -0.841 0.000 0.994 263 N HN 0.441 nan 8.380 nan 0.000 0.426 264 I N 0.888 121.131 120.570 -0.544 0.000 2.500 264 I HA 0.100 4.270 4.170 -0.001 0.000 0.252 264 I C -1.254 174.530 176.117 -0.555 0.000 1.142 264 I CA 0.154 61.123 61.300 -0.552 0.000 1.451 264 I CB -0.901 36.654 38.000 -0.742 0.000 1.093 264 I HN 0.030 nan 8.210 nan 0.000 0.430 265 P HA -0.171 nan 4.420 nan 0.000 0.211 265 P C 2.202 179.314 177.300 -0.312 0.000 1.179 265 P CA 1.446 64.314 63.100 -0.388 0.000 0.910 265 P CB -0.082 31.442 31.700 -0.294 0.000 0.785 266 V N -0.408 119.349 119.914 -0.263 0.000 2.490 266 V HA -0.213 3.907 4.120 -0.001 0.000 0.250 266 V C 2.149 178.079 176.094 -0.273 0.000 1.061 266 V CA 1.485 63.644 62.300 -0.235 0.000 1.064 266 V CB -1.094 30.621 31.823 -0.179 0.000 0.670 266 V HN 0.034 nan 8.190 nan 0.000 0.461 267 I N -0.737 119.665 120.570 -0.280 0.000 2.361 267 I HA -0.265 3.904 4.170 -0.001 0.000 0.251 267 I C 2.115 178.053 176.117 -0.297 0.000 1.133 267 I CA 1.538 62.688 61.300 -0.249 0.000 1.413 267 I CB -0.205 37.658 38.000 -0.229 0.000 1.073 267 I HN 0.314 nan 8.210 nan 0.000 0.424 268 L N 0.025 120.991 121.223 -0.428 0.000 2.162 268 L HA -0.017 4.323 4.340 -0.001 0.000 0.205 268 L C 2.819 179.197 176.870 -0.820 0.000 1.086 268 L CA 0.825 55.270 54.840 -0.659 0.000 0.778 268 L CB -0.597 40.913 42.059 -0.914 0.000 0.928 268 L HN 0.148 nan 8.230 nan 0.000 0.446 269 A N 0.530 122.942 122.820 -0.681 0.000 1.845 269 A HA -0.211 4.108 4.320 -0.001 0.000 0.215 269 A C 2.541 179.972 177.584 -0.256 0.000 1.195 269 A CA 1.948 53.751 52.037 -0.389 0.000 0.616 269 A CB -0.933 17.925 19.000 -0.237 0.000 0.832 269 A HN 0.358 nan 8.150 nan 0.000 0.443 270 A N -0.293 122.338 122.820 -0.315 0.000 1.908 270 A HA 0.098 4.418 4.320 -0.001 0.000 0.218 270 A C 2.480 180.027 177.584 -0.062 0.000 1.181 270 A CA 2.336 54.216 52.037 -0.263 0.000 0.627 270 A CB -1.024 17.865 19.000 -0.184 0.000 0.818 270 A HN 1.174 nan 8.150 nan 0.000 0.445 271 A N -0.655 122.105 122.820 -0.100 0.000 2.015 271 A HA 0.023 4.342 4.320 -0.001 0.000 0.219 271 A C 2.108 179.748 177.584 0.094 0.000 1.163 271 A CA 1.346 53.366 52.037 -0.029 0.000 0.646 271 A CB -0.439 18.492 19.000 -0.115 0.000 0.806 271 A HN 0.480 nan 8.150 nan 0.000 0.448 272 L N -1.119 120.156 121.223 0.086 0.000 1.976 272 L HA -0.146 4.193 4.340 -0.001 0.000 0.209 272 L C 2.335 179.391 176.870 0.310 0.000 1.071 272 L CA 2.233 57.191 54.840 0.196 0.000 0.746 272 L CB -1.129 41.084 42.059 0.258 0.000 0.890 272 L HN 0.418 nan 8.230 nan 0.000 0.432 273 F N 0.639 120.625 119.950 0.059 0.000 2.184 273 F HA -0.240 4.286 4.527 -0.001 0.000 0.301 273 F C 2.691 178.573 175.800 0.137 0.000 1.076 273 F CA 1.158 59.211 58.000 0.089 0.000 1.295 273 F CB -1.387 37.676 39.000 0.105 0.000 1.026 273 F HN 0.200 nan 8.300 nan 0.000 0.494 274 A N 0.039 123.105 122.820 0.409 0.000 1.902 274 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 274 A C 2.058 180.005 177.584 0.605 0.000 1.181 274 A CA 1.856 54.204 52.037 0.519 0.000 0.623 274 A CB -0.703 18.557 19.000 0.433 0.000 0.818 274 A HN 0.354 nan 8.150 nan 0.000 0.443 275 N N -0.503 118.482 118.700 0.476 0.000 2.461 275 N HA 0.103 4.842 4.740 -0.001 0.000 0.188 275 N C 1.326 177.036 175.510 0.334 0.000 1.134 275 N CA 0.563 53.894 53.050 0.468 0.000 0.878 275 N CB -0.027 38.643 38.487 0.305 0.000 0.972 275 N HN 0.590 nan 8.380 nan 0.000 0.456 276 I N 0.481 121.187 120.570 0.226 0.000 2.499 276 I HA -0.113 4.057 4.170 -0.001 0.000 0.243 276 I C 1.983 178.195 176.117 0.159 0.000 1.085 276 I CA 0.418 61.807 61.300 0.149 0.000 1.422 276 I CB -0.080 37.925 38.000 0.008 0.000 1.165 276 I HN -0.095 nan 8.210 nan 0.000 0.440 277 Q N 0.559 120.384 119.800 0.042 0.000 2.181 277 Q HA -0.206 4.134 4.340 -0.001 0.000 0.205 277 Q C 2.133 178.100 176.000 -0.057 0.000 0.980 277 Q CA 1.527 57.261 55.803 -0.115 0.000 0.862 277 Q CB -0.511 27.795 28.738 -0.719 0.000 0.905 277 Q HN 0.385 nan 8.270 nan 0.000 0.429 278 L N -1.196 120.097 121.223 0.116 0.000 2.049 278 L HA -0.036 4.304 4.340 -0.001 0.000 0.203 278 L C 1.780 178.685 176.870 0.058 0.000 1.074 278 L CA 1.518 56.413 54.840 0.092 0.000 0.749 278 L CB -0.759 41.439 42.059 0.231 0.000 0.907 278 L HN 0.129 nan 8.230 nan 0.000 0.439 279 W N 0.171 121.480 121.300 0.016 0.000 2.421 279 W HA -0.009 4.650 4.660 -0.001 0.000 0.270 279 W C 2.363 178.874 176.519 -0.014 0.000 1.233 279 W CA 1.588 58.945 57.345 0.019 0.000 1.226 279 W CB -0.766 28.732 29.460 0.064 0.000 1.121 279 W HN 0.314 nan 8.180 nan 0.000 0.579 280 G N -0.613 108.293 108.800 0.177 0.000 2.408 280 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.213 280 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.213 280 G C 1.425 176.157 174.900 -0.280 0.000 1.177 280 G CA 0.676 45.871 45.100 0.159 0.000 0.802 280 G HN 0.128 nan 8.290 nan 0.000 0.533 281 L N 1.420 122.055 121.223 -0.980 0.000 2.017 281 L HA 0.020 4.360 4.340 -0.001 0.000 0.208 281 L C 2.983 179.594 176.870 -0.432 0.000 1.073 281 L CA 2.431 56.465 54.840 -1.343 0.000 0.745 281 L CB -1.216 40.131 42.059 -1.187 0.000 0.894 281 L HN 0.289 nan 8.230 nan 0.000 0.432 282 A N 0.417 123.046 122.820 -0.318 0.000 1.849 282 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 282 A C 1.823 179.313 177.584 -0.156 0.000 1.202 282 A CA 1.485 53.388 52.037 -0.224 0.000 0.629 282 A CB -1.033 17.785 19.000 -0.303 0.000 0.834 282 A HN 0.473 nan 8.150 nan 0.000 0.447 283 L N -0.578 120.572 121.223 -0.122 0.000 2.803 283 L HA 0.114 4.453 4.340 -0.001 0.000 0.241 283 L C 0.808 177.708 176.870 0.050 0.000 1.404 283 L CA 0.117 54.933 54.840 -0.039 0.000 1.211 283 L CB -0.533 41.538 42.059 0.020 0.000 1.585 283 L HN 0.732 nan 8.230 nan 0.000 0.430 284 Y N 0.921 121.145 120.300 -0.128 0.000 3.280 284 Y HA 0.101 4.651 4.550 -0.001 0.000 0.195 284 Y C 1.800 177.662 175.900 -0.063 0.000 0.916 284 Y CA -0.142 57.909 58.100 -0.082 0.000 1.655 284 Y CB 0.216 38.576 38.460 -0.167 0.000 1.472 284 Y HN 0.214 nan 8.280 nan 0.000 0.384 285 R N 1.940 122.327 120.500 -0.189 0.000 2.541 285 R HA 0.195 4.534 4.340 -0.001 0.000 0.245 285 R C 0.128 176.338 176.300 -0.151 0.000 1.154 285 R CA 0.742 56.692 56.100 -0.251 0.000 1.179 285 R CB -0.476 29.799 30.300 -0.041 0.000 1.189 285 R HN 0.545 nan 8.270 nan 0.000 0.526 286 M N -0.300 119.215 119.600 -0.142 0.000 4.752 286 M HA 0.233 4.713 4.480 -0.001 0.000 0.582 286 M C -0.764 175.486 176.300 -0.084 0.000 2.135 286 M CA -0.052 55.189 55.300 -0.098 0.000 0.515 286 M CB 1.104 33.651 32.600 -0.087 0.000 1.472 286 M HN 0.421 nan 8.290 nan 0.000 0.624 287 G N 0.958 109.699 108.800 -0.098 0.000 2.534 287 G HA2 0.231 4.191 3.960 -0.001 0.000 0.142 287 G HA3 0.231 4.191 3.960 -0.001 0.000 0.142 287 G C -1.792 173.074 174.900 -0.055 0.000 1.178 287 G CA -0.757 44.306 45.100 -0.060 0.000 1.037 287 G HN 0.132 nan 8.290 nan 0.000 0.474 288 I N 1.792 122.355 120.570 -0.011 0.000 2.498 288 I HA 0.467 4.636 4.170 -0.001 0.000 0.301 288 I C -2.094 174.055 176.117 0.053 0.000 0.984 288 I CA -2.437 58.872 61.300 0.015 0.000 1.204 288 I CB 1.901 39.916 38.000 0.024 0.000 1.362 288 I HN 0.105 nan 8.210 nan 0.000 0.471 289 P HA 0.205 nan 4.420 nan 0.000 0.237 289 P C 0.929 178.227 177.300 -0.004 0.000 1.701 289 P CA 0.373 63.520 63.100 0.078 0.000 0.955 289 P CB -0.196 31.524 31.700 0.034 0.000 1.937 290 I N -0.655 119.941 120.570 0.044 0.000 2.127 290 I HA -0.279 3.890 4.170 -0.001 0.000 0.241 290 I C 1.979 178.103 176.117 0.012 0.000 1.075 290 I CA 1.709 63.030 61.300 0.035 0.000 1.334 290 I CB -0.397 37.645 38.000 0.071 0.000 1.040 290 I HN 0.153 nan 8.210 nan 0.000 0.405 291 L N -0.521 120.729 121.223 0.046 0.000 2.145 291 L HA 0.260 4.599 4.340 -0.001 0.000 0.201 291 L C 1.045 177.875 176.870 -0.068 0.000 1.075 291 L CA 0.579 55.435 54.840 0.027 0.000 0.773 291 L CB -0.551 41.575 42.059 0.112 0.000 0.936 291 L HN 0.371 nan 8.230 nan 0.000 0.451 292 G N -2.126 106.632 108.800 -0.070 0.000 2.489 292 G HA2 0.287 4.246 3.960 -0.001 0.000 0.291 292 G HA3 0.287 4.246 3.960 -0.001 0.000 0.291 292 G C -1.606 173.118 174.900 -0.293 0.000 1.487 292 G CA -0.722 44.200 45.100 -0.298 0.000 0.795 292 G HN 0.006 nan 8.290 nan 0.000 0.513 293 H N 1.556 120.531 119.070 -0.159 0.000 2.820 293 H HA 0.335 4.891 4.556 -0.001 0.000 0.278 293 H C 0.124 175.218 175.328 -0.390 0.000 1.142 293 H CA -0.106 55.865 56.048 -0.128 0.000 1.346 293 H CB 0.660 30.394 29.762 -0.047 0.000 1.438 293 H HN 0.461 nan 8.280 nan 0.000 0.473 294 Y N 1.859 121.738 120.300 -0.702 0.000 2.433 294 Y HA -0.092 4.457 4.550 -0.001 0.000 0.250 294 Y C 0.862 176.584 175.900 -0.298 0.000 1.027 294 Y CA 0.271 58.051 58.100 -0.532 0.000 1.040 294 Y CB -0.027 38.011 38.460 -0.702 0.000 1.033 294 Y HN 0.573 nan 8.280 nan 0.000 0.469 295 E N -1.199 118.961 120.200 -0.067 0.000 7.548 295 E HA -0.087 4.263 4.350 -0.001 0.000 0.443 295 E C 0.457 177.085 176.600 0.047 0.000 0.387 295 E CA 0.399 56.834 56.400 0.060 0.000 0.714 295 E CB -1.299 28.438 29.700 0.062 0.000 0.961 295 E HN 0.880 nan 8.360 nan 0.000 0.264 296 G N 0.916 109.757 108.800 0.069 0.000 2.157 296 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.239 296 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.239 296 G C 0.895 175.844 174.900 0.081 0.000 0.982 296 G CA 0.768 45.905 45.100 0.061 0.000 0.650 296 G HN 1.838 nan 8.290 nan 0.000 0.527 297 G N 0.043 108.901 108.800 0.096 0.000 3.700 297 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.211 297 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.211 297 G C 0.777 175.753 174.900 0.127 0.000 1.777 297 G CA 0.906 46.079 45.100 0.122 0.000 1.460 297 G HN 1.590 nan 8.290 nan 0.000 0.615 298 R N 1.168 121.758 120.500 0.150 0.000 2.611 298 R HA 0.780 5.119 4.340 -0.001 0.000 0.243 298 R C 0.426 176.774 176.300 0.081 0.000 1.260 298 R CA 0.129 56.334 56.100 0.176 0.000 1.095 298 R CB 0.218 30.597 30.300 0.131 0.000 1.259 298 R HN 1.270 nan 8.270 nan 0.000 0.575 299 A N 0.145 122.819 122.820 -0.243 0.000 2.305 299 A HA 0.468 4.788 4.320 -0.001 0.000 0.322 299 A C 0.055 177.513 177.584 -0.209 0.000 1.187 299 A CA -0.900 50.731 52.037 -0.676 0.000 0.825 299 A CB 1.407 19.615 19.000 -1.320 0.000 1.164 299 A HN 0.465 nan 8.150 nan 0.000 0.498 300 V N 1.696 121.487 119.914 -0.206 0.000 3.070 300 V HA 0.309 4.428 4.120 -0.001 0.000 0.345 300 V C -0.435 175.380 176.094 -0.465 0.000 1.403 300 V CA 0.552 62.752 62.300 -0.166 0.000 1.155 300 V CB -1.069 30.660 31.823 -0.157 0.000 1.140 300 V HN 1.002 nan 8.190 nan 0.000 0.505 301 D N -1.148 119.031 120.400 -0.368 0.000 2.951 301 D HA 0.484 5.124 4.640 -0.001 0.000 0.262 301 D C -0.214 175.904 176.300 -0.303 0.000 1.110 301 D CA 0.941 54.699 54.000 -0.404 0.000 0.724 301 D CB 1.363 42.025 40.800 -0.230 0.000 1.516 301 D HN 0.528 nan 8.370 nan 0.000 0.447 302 G N 0.785 109.387 108.800 -0.330 0.000 2.685 302 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.387 302 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.387 302 G C 1.055 175.819 174.900 -0.227 0.000 1.324 302 G CA -0.283 44.650 45.100 -0.278 0.000 0.878 302 G HN 0.707 nan 8.290 nan 0.000 0.527 303 I N 0.914 121.404 120.570 -0.135 0.000 2.185 303 I HA -0.284 3.885 4.170 -0.001 0.000 0.246 303 I C 3.283 179.362 176.117 -0.064 0.000 1.088 303 I CA 2.535 63.803 61.300 -0.053 0.000 1.347 303 I CB -0.749 37.227 38.000 -0.039 0.000 1.041 303 I HN 0.850 nan 8.210 nan 0.000 0.415 304 A N 0.409 123.151 122.820 -0.130 0.000 1.859 304 A HA -0.336 3.984 4.320 -0.001 0.000 0.217 304 A C 2.270 179.747 177.584 -0.179 0.000 1.198 304 A CA 2.163 54.086 52.037 -0.191 0.000 0.629 304 A CB -1.353 17.396 19.000 -0.419 0.000 0.830 304 A HN 0.510 nan 8.150 nan 0.000 0.446 305 Y N -0.849 119.248 120.300 -0.338 0.000 2.053 305 Y HA -0.320 4.229 4.550 -0.001 0.000 0.277 305 Y C 2.293 178.174 175.900 -0.032 0.000 1.159 305 Y CA 2.133 60.060 58.100 -0.290 0.000 1.125 305 Y CB -0.722 37.495 38.460 -0.405 0.000 0.969 305 Y HN 0.458 nan 8.280 nan 0.000 0.492 306 Y N -0.475 119.830 120.300 0.009 0.000 2.569 306 Y HA -0.121 4.428 4.550 -0.001 0.000 0.293 306 Y C 0.757 176.745 175.900 0.146 0.000 1.144 306 Y CA 0.035 58.191 58.100 0.094 0.000 1.321 306 Y CB 0.051 38.586 38.460 0.126 0.000 0.982 306 Y HN 0.102 nan 8.280 nan 0.000 0.558 307 L N 0.772 122.116 121.223 0.202 0.000 3.096 307 L HA 0.221 4.561 4.340 -0.001 0.000 0.272 307 L C -0.255 176.741 176.870 0.210 0.000 1.311 307 L CA -0.224 54.733 54.840 0.194 0.000 0.943 307 L CB 0.048 42.013 42.059 -0.156 0.000 1.348 307 L HN -0.046 nan 8.230 nan 0.000 0.562 308 S N -1.731 114.046 115.700 0.129 0.000 2.659 308 S HA 0.445 4.915 4.470 -0.001 0.000 0.312 308 S C 0.074 174.502 174.600 -0.286 0.000 1.114 308 S CA -0.597 57.564 58.200 -0.064 0.000 1.063 308 S CB 1.463 64.543 63.200 -0.199 0.000 0.996 308 S HN 0.177 nan 8.310 nan 0.000 0.478 309 T N 5.086 119.407 114.554 -0.389 0.000 2.867 309 T HA 0.177 4.527 4.350 -0.001 0.000 0.297 309 T C -1.580 172.787 174.700 -0.556 0.000 0.989 309 T CA -0.568 61.081 62.100 -0.751 0.000 1.159 309 T CB 0.267 68.848 68.868 -0.478 0.000 0.928 309 T HN 0.437 nan 8.240 nan 0.000 0.538 310 P HA -0.045 nan 4.420 nan 0.000 0.222 310 P C 0.481 177.706 177.300 -0.125 0.000 1.147 310 P CA 0.592 63.521 63.100 -0.284 0.000 0.790 310 P CB -0.125 31.350 31.700 -0.375 0.000 0.780 311 Y N -0.340 119.933 120.300 -0.046 0.000 2.130 311 Y HA 0.340 4.890 4.550 -0.001 0.000 0.383 311 Y C 1.731 177.637 175.900 0.009 0.000 1.258 311 Y CA -0.159 57.938 58.100 -0.004 0.000 1.776 311 Y CB -0.838 37.629 38.460 0.013 0.000 1.501 311 Y HN 0.088 nan 8.280 nan 0.000 0.719 312 G N -1.363 107.769 108.800 0.553 0.000 3.532 312 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.196 312 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.196 312 G C 0.148 175.124 174.900 0.127 0.000 2.074 312 G CA 0.190 45.498 45.100 0.347 0.000 1.323 312 G HN 0.683 nan 8.290 nan 0.000 0.439 313 L N 0.842 122.106 121.223 0.068 0.000 2.932 313 L HA 0.559 4.899 4.340 -0.001 0.000 0.168 313 L C 1.133 177.986 176.870 -0.028 0.000 1.125 313 L CA 1.265 56.094 54.840 -0.019 0.000 0.868 313 L CB -0.227 41.816 42.059 -0.027 0.000 1.496 313 L HN 0.661 nan 8.230 nan 0.000 0.519 314 S N -0.706 114.990 115.700 -0.007 0.000 2.566 314 S HA 0.668 5.138 4.470 -0.001 0.000 0.298 314 S C -0.217 174.384 174.600 0.003 0.000 1.083 314 S CA -0.547 57.647 58.200 -0.011 0.000 0.978 314 S CB 1.555 64.741 63.200 -0.022 0.000 1.073 314 S HN 0.232 nan 8.310 nan 0.000 0.491 315 S N 0.943 116.644 115.700 0.002 0.000 2.549 315 S HA 0.403 4.872 4.470 -0.001 0.000 0.283 315 S C 0.027 174.599 174.600 -0.048 0.000 1.320 315 S CA -0.783 57.409 58.200 -0.014 0.000 1.058 315 S CB 0.055 63.261 63.200 0.010 0.000 0.882 315 S HN 0.806 nan 8.310 nan 0.000 0.498 316 V N 4.473 124.329 119.914 -0.097 0.000 2.348 316 V HA 0.267 4.387 4.120 -0.001 0.000 0.270 316 V C 0.928 176.956 176.094 -0.110 0.000 1.037 316 V CA -0.540 61.710 62.300 -0.083 0.000 0.872 316 V CB 0.053 31.838 31.823 -0.064 0.000 1.002 316 V HN 0.984 nan 8.190 nan 0.000 0.464 317 I N 2.860 123.391 120.570 -0.064 0.000 2.703 317 I HA -0.053 4.116 4.170 -0.001 0.000 0.259 317 I C 2.113 178.213 176.117 -0.029 0.000 1.151 317 I CA 0.809 62.076 61.300 -0.055 0.000 1.470 317 I CB -0.057 37.925 38.000 -0.029 0.000 1.112 317 I HN 0.741 nan 8.210 nan 0.000 0.437 318 S N 0.483 116.177 115.700 -0.011 0.000 3.170 318 S HA -0.094 4.375 4.470 -0.001 0.000 0.251 318 S C 0.214 174.834 174.600 0.033 0.000 1.036 318 S CA 0.470 58.675 58.200 0.010 0.000 1.181 318 S CB -0.684 62.524 63.200 0.013 0.000 0.922 318 S HN 0.421 nan 8.310 nan 0.000 0.514 319 D N -0.479 119.941 120.400 0.034 0.000 4.198 319 D HA 0.126 4.766 4.640 -0.001 0.000 0.248 319 D C -2.334 174.003 176.300 0.061 0.000 1.482 319 D CA -0.626 53.425 54.000 0.084 0.000 0.784 319 D CB 0.269 41.170 40.800 0.169 0.000 1.375 319 D HN 0.105 nan 8.370 nan 0.000 0.821 320 P HA -0.268 nan 4.420 nan 0.000 0.218 320 P C 1.786 179.086 177.300 -0.001 0.000 1.132 320 P CA 1.670 64.764 63.100 -0.011 0.000 0.968 320 P CB 0.029 31.731 31.700 0.004 0.000 0.783 321 I N -2.584 118.000 120.570 0.022 0.000 2.143 321 I HA -0.318 3.851 4.170 -0.001 0.000 0.245 321 I C 2.335 178.443 176.117 -0.015 0.000 1.068 321 I CA 2.113 63.411 61.300 -0.002 0.000 1.326 321 I CB -2.233 35.770 38.000 0.006 0.000 1.028 321 I HN 0.039 nan 8.210 nan 0.000 0.412 322 H N 1.411 120.442 119.070 -0.065 0.000 2.319 322 H HA -0.119 4.436 4.556 -0.001 0.000 0.297 322 H C 2.125 177.402 175.328 -0.085 0.000 1.097 322 H CA 1.856 57.859 56.048 -0.075 0.000 1.285 322 H CB -0.631 29.122 29.762 -0.014 0.000 1.368 322 H HN 0.415 nan 8.280 nan 0.000 0.495 323 A N 0.564 123.254 122.820 -0.216 0.000 1.834 323 A HA -0.152 4.168 4.320 -0.001 0.000 0.216 323 A C 2.594 180.203 177.584 0.043 0.000 1.203 323 A CA 1.916 53.784 52.037 -0.283 0.000 0.621 323 A CB -1.141 17.635 19.000 -0.373 0.000 0.841 323 A HN 0.391 nan 8.150 nan 0.000 0.446 324 I N -0.133 120.462 120.570 0.041 0.000 2.093 324 I HA -0.334 3.835 4.170 -0.001 0.000 0.239 324 I C 2.489 178.642 176.117 0.059 0.000 1.026 324 I CA 2.078 63.419 61.300 0.069 0.000 1.295 324 I CB -0.824 37.186 38.000 0.017 0.000 1.007 324 I HN 0.212 nan 8.210 nan 0.000 0.401 325 V N -0.267 119.640 119.914 -0.012 0.000 2.220 325 V HA -0.396 3.724 4.120 -0.001 0.000 0.250 325 V C 2.199 178.339 176.094 0.076 0.000 1.056 325 V CA 2.517 64.801 62.300 -0.026 0.000 1.016 325 V CB -1.276 30.438 31.823 -0.181 0.000 0.639 325 V HN 0.465 nan 8.190 nan 0.000 0.446 326 Y N 0.381 120.689 120.300 0.014 0.000 2.002 326 Y HA -0.439 4.111 4.550 -0.001 0.000 0.268 326 Y C 2.706 178.702 175.900 0.160 0.000 1.177 326 Y CA 2.697 60.863 58.100 0.109 0.000 1.111 326 Y CB -0.585 37.891 38.460 0.027 0.000 0.952 326 Y HN 0.221 nan 8.280 nan 0.000 0.491 327 M N 0.001 119.708 119.600 0.178 0.000 2.226 327 M HA -0.333 4.147 4.480 -0.001 0.000 0.257 327 M C 2.073 178.363 176.300 -0.017 0.000 1.070 327 M CA 3.022 58.370 55.300 0.079 0.000 1.087 327 M CB -0.576 32.161 32.600 0.229 0.000 1.278 327 M HN 0.454 nan 8.290 nan 0.000 0.426 328 I N -0.036 120.547 120.570 0.021 0.000 2.226 328 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 328 I C 2.651 178.768 176.117 -0.000 0.000 1.100 328 I CA 1.141 62.443 61.300 0.004 0.000 1.374 328 I CB -1.077 36.927 38.000 0.007 0.000 1.057 328 I HN 0.484 nan 8.210 nan 0.000 0.413 329 A N 0.836 123.657 122.820 0.003 0.000 1.865 329 A HA -0.281 4.038 4.320 -0.001 0.000 0.217 329 A C 2.322 179.964 177.584 0.096 0.000 1.191 329 A CA 2.213 54.272 52.037 0.037 0.000 0.623 329 A CB -0.634 18.393 19.000 0.046 0.000 0.826 329 A HN 0.373 nan 8.150 nan 0.000 0.444 330 M N -0.077 119.512 119.600 -0.019 0.000 2.066 330 M HA -0.093 4.386 4.480 -0.001 0.000 0.259 330 M C 1.776 178.046 176.300 -0.049 0.000 1.074 330 M CA 1.486 56.717 55.300 -0.114 0.000 1.114 330 M CB -0.587 31.694 32.600 -0.531 0.000 1.306 330 M HN 0.336 nan 8.290 nan 0.000 0.411 331 I N 1.098 121.635 120.570 -0.054 0.000 2.151 331 I HA -0.377 3.792 4.170 -0.001 0.000 0.236 331 I C 2.563 178.693 176.117 0.023 0.000 1.000 331 I CA 2.632 63.930 61.300 -0.003 0.000 1.285 331 I CB -1.876 36.125 38.000 0.002 0.000 0.994 331 I HN 0.617 nan 8.210 nan 0.000 0.396 332 I N -0.955 119.632 120.570 0.029 0.000 2.208 332 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 332 I C 2.358 178.512 176.117 0.061 0.000 1.097 332 I CA 2.213 63.538 61.300 0.041 0.000 1.363 332 I CB -1.250 36.770 38.000 0.033 0.000 1.051 332 I HN 0.142 nan 8.210 nan 0.000 0.413 333 T N 0.582 115.194 114.554 0.097 0.000 2.803 333 T HA -0.137 4.212 4.350 -0.001 0.000 0.269 333 T C 2.007 176.819 174.700 0.187 0.000 1.052 333 T CA 1.701 63.900 62.100 0.166 0.000 1.136 333 T CB -0.770 68.281 68.868 0.304 0.000 0.864 333 T HN 0.549 nan 8.240 nan 0.000 0.467 334 C N 0.943 120.303 119.300 0.100 0.000 2.489 334 C HA 0.019 4.479 4.460 -0.001 0.000 0.279 334 C C 2.829 177.879 174.990 0.100 0.000 1.266 334 C CA -0.120 58.945 59.018 0.077 0.000 1.707 334 C CB -1.257 26.495 27.740 0.019 0.000 2.059 334 C HN 0.359 nan 8.230 nan 0.000 0.481 335 V N 1.238 121.200 119.914 0.081 0.000 2.250 335 V HA -0.404 3.716 4.120 -0.001 0.000 0.253 335 V C 2.347 178.509 176.094 0.113 0.000 1.065 335 V CA 2.609 64.962 62.300 0.088 0.000 1.039 335 V CB -0.837 31.028 31.823 0.071 0.000 0.647 335 V HN 0.618 nan 8.190 nan 0.000 0.446 336 M N -0.611 119.026 119.600 0.062 0.000 3.554 336 M HA -0.290 4.190 4.480 -0.001 0.000 0.291 336 M C 2.086 178.327 176.300 -0.098 0.000 1.046 336 M CA 2.631 57.885 55.300 -0.076 0.000 1.059 336 M CB -0.515 31.875 32.600 -0.350 0.000 1.183 336 M HN 0.263 nan 8.290 nan 0.000 0.607 337 F N 0.254 120.059 119.950 -0.241 0.000 2.214 337 F HA -0.234 4.292 4.527 -0.001 0.000 0.302 337 F C 2.312 178.198 175.800 0.144 0.000 1.063 337 F CA 1.535 59.475 58.000 -0.101 0.000 1.319 337 F CB -1.331 37.607 39.000 -0.103 0.000 1.046 337 F HN 0.460 nan 8.300 nan 0.000 0.505 338 G N 0.344 109.308 108.800 0.273 0.000 2.414 338 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.215 338 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.215 338 G C 1.672 176.769 174.900 0.329 0.000 1.188 338 G CA 1.094 46.345 45.100 0.252 0.000 0.783 338 G HN 0.383 nan 8.290 nan 0.000 0.537 339 I N -0.025 120.736 120.570 0.317 0.000 2.226 339 I HA -0.122 4.048 4.170 -0.001 0.000 0.245 339 I C 2.280 178.586 176.117 0.316 0.000 1.100 339 I CA 0.849 62.319 61.300 0.282 0.000 1.374 339 I CB -0.433 37.728 38.000 0.267 0.000 1.057 339 I HN -0.008 nan 8.210 nan 0.000 0.413 340 F N -0.214 119.792 119.950 0.094 0.000 2.494 340 F HA -0.187 4.340 4.527 -0.001 0.000 0.298 340 F C 2.111 178.025 175.800 0.191 0.000 1.106 340 F CA 0.729 58.782 58.000 0.088 0.000 1.452 340 F CB -0.744 38.274 39.000 0.030 0.000 1.085 340 F HN 0.299 nan 8.300 nan 0.000 0.569 341 W N -0.370 121.055 121.300 0.210 0.000 2.737 341 W HA 0.008 4.667 4.660 -0.001 0.000 0.262 341 W C 1.480 178.028 176.519 0.049 0.000 1.282 341 W CA 0.671 58.090 57.345 0.124 0.000 1.386 341 W CB 0.272 29.806 29.460 0.123 0.000 1.099 341 W HN -0.214 nan 8.180 nan 0.000 0.621 342 V N 0.760 120.745 119.914 0.118 0.000 2.249 342 V HA -0.256 3.863 4.120 -0.001 0.000 0.239 342 V C 1.881 177.905 176.094 -0.116 0.000 1.038 342 V CA 2.056 64.349 62.300 -0.013 0.000 1.005 342 V CB -1.152 30.687 31.823 0.027 0.000 0.646 342 V HN -0.153 nan 8.190 nan 0.000 0.455 343 E N -0.160 119.974 120.200 -0.110 0.000 2.279 343 E HA -0.241 4.108 4.350 -0.001 0.000 0.205 343 E C 2.063 178.526 176.600 -0.228 0.000 1.028 343 E CA 2.013 58.313 56.400 -0.167 0.000 0.830 343 E CB -0.358 29.221 29.700 -0.202 0.000 0.736 343 E HN 0.662 nan 8.360 nan 0.000 0.478 344 T N -2.315 112.070 114.554 -0.282 0.000 3.246 344 T HA 0.158 4.507 4.350 -0.001 0.000 0.231 344 T C 0.093 174.508 174.700 -0.474 0.000 0.986 344 T CA 1.117 62.948 62.100 -0.448 0.000 1.340 344 T CB 0.215 68.744 68.868 -0.565 0.000 1.063 344 T HN 0.124 nan 8.240 nan 0.000 0.427 345 T N -0.592 113.572 114.554 -0.651 0.000 2.907 345 T HA 0.619 4.969 4.350 -0.001 0.000 0.344 345 T C -0.750 173.568 174.700 -0.637 0.000 1.675 345 T CA -0.404 61.374 62.100 -0.537 0.000 1.076 345 T CB 1.430 70.023 68.868 -0.458 0.000 1.483 345 T HN 0.743 nan 8.240 nan 0.000 0.487 346 G N 0.183 108.857 108.800 -0.209 0.000 2.506 346 G HA2 0.531 4.490 3.960 -0.001 0.000 0.292 346 G HA3 0.531 4.490 3.960 -0.001 0.000 0.292 346 G C -1.356 173.604 174.900 0.100 0.000 1.425 346 G CA -1.065 44.084 45.100 0.080 0.000 0.788 346 G HN 0.951 nan 8.290 nan 0.000 0.490 347 L N 1.840 123.165 121.223 0.170 0.000 2.919 347 L HA 0.063 4.403 4.340 -0.001 0.000 0.289 347 L C -0.249 176.654 176.870 0.055 0.000 1.050 347 L CA 0.014 54.921 54.840 0.112 0.000 1.071 347 L CB -0.554 41.578 42.059 0.121 0.000 1.499 347 L HN 0.583 nan 8.230 nan 0.000 0.443 348 D N 4.181 124.597 120.400 0.027 0.000 2.192 348 D HA 0.344 4.984 4.640 -0.001 0.000 0.246 348 D C -2.268 174.028 176.300 -0.008 0.000 1.042 348 D CA -2.474 51.525 54.000 -0.002 0.000 0.847 348 D CB 1.339 42.126 40.800 -0.021 0.000 1.186 348 D HN 0.117 nan 8.370 nan 0.000 0.461 349 P HA -0.072 nan 4.420 nan 0.000 0.216 349 P C -0.195 177.088 177.300 -0.029 0.000 1.153 349 P CA 1.218 64.304 63.100 -0.024 0.000 0.844 349 P CB 0.086 31.763 31.700 -0.039 0.000 0.787 350 K N 0.030 120.410 120.400 -0.034 0.000 2.315 350 K HA 0.227 4.547 4.320 -0.001 0.000 0.281 350 K C 0.174 176.755 176.600 -0.030 0.000 1.086 350 K CA 0.347 56.613 56.287 -0.035 0.000 1.042 350 K CB -0.142 32.335 32.500 -0.039 0.000 0.949 350 K HN -0.078 nan 8.250 nan 0.000 0.450 351 S N 1.762 117.446 115.700 -0.028 0.000 1.202 351 S HA -0.144 4.326 4.470 -0.001 0.000 0.254 351 S C 1.024 175.610 174.600 -0.023 0.000 0.572 351 S CA 0.281 58.467 58.200 -0.024 0.000 0.938 351 S CB -1.013 62.175 63.200 -0.020 0.000 0.819 351 S HN 0.678 nan 8.310 nan 0.000 0.485 352 M N 2.110 121.698 119.600 -0.020 0.000 2.394 352 M HA 0.128 4.608 4.480 -0.001 0.000 0.264 352 M C 2.216 178.501 176.300 -0.024 0.000 1.073 352 M CA 1.302 56.591 55.300 -0.019 0.000 1.111 352 M CB -0.447 32.145 32.600 -0.013 0.000 1.401 352 M HN 0.504 nan 8.290 nan 0.000 0.448 353 A N 0.718 123.521 122.820 -0.027 0.000 1.837 353 A HA -0.122 4.198 4.320 -0.001 0.000 0.216 353 A C 1.322 178.885 177.584 -0.035 0.000 1.210 353 A CA 1.362 53.380 52.037 -0.031 0.000 0.632 353 A CB -0.509 18.471 19.000 -0.034 0.000 0.843 353 A HN 0.227 nan 8.150 nan 0.000 0.448 354 K N 0.491 120.870 120.400 -0.036 0.000 2.395 354 K HA 0.197 4.516 4.320 -0.001 0.000 0.283 354 K C 0.223 176.801 176.600 -0.037 0.000 1.068 354 K CA 0.615 56.878 56.287 -0.039 0.000 1.039 354 K CB 0.109 32.587 32.500 -0.036 0.000 0.924 354 K HN 0.573 nan 8.250 nan 0.000 0.468 355 R N 1.780 122.255 120.500 -0.041 0.000 1.968 355 R HA -0.083 4.256 4.340 -0.001 0.000 0.381 355 R C 0.682 176.959 176.300 -0.038 0.000 0.231 355 R CA 0.408 56.485 56.100 -0.038 0.000 1.420 355 R CB -0.981 29.300 30.300 -0.032 0.000 1.852 355 R HN 0.474 nan 8.270 nan 0.000 0.202 356 I N 0.747 121.295 120.570 -0.037 0.000 3.833 356 I HA 0.162 4.332 4.170 -0.001 0.000 0.328 356 I C 0.400 176.495 176.117 -0.036 0.000 1.554 356 I CA 0.159 61.440 61.300 -0.032 0.000 1.116 356 I CB 0.493 38.479 38.000 -0.022 0.000 1.182 356 I HN 0.042 nan 8.210 nan 0.000 0.459 357 K N 0.482 120.852 120.400 -0.051 0.000 2.609 357 K HA 0.207 4.526 4.320 -0.001 0.000 0.195 357 K C 1.086 177.627 176.600 -0.098 0.000 1.144 357 K CA 0.014 56.258 56.287 -0.072 0.000 1.084 357 K CB 1.034 33.485 32.500 -0.081 0.000 0.877 357 K HN 0.041 nan 8.250 nan 0.000 0.540 358 K N 0.810 121.168 120.400 -0.069 0.000 2.567 358 K HA 0.045 4.365 4.320 -0.001 0.000 0.199 358 K C 0.055 176.637 176.600 -0.030 0.000 1.412 358 K CA 0.366 56.618 56.287 -0.059 0.000 1.020 358 K CB 0.637 33.105 32.500 -0.052 0.000 1.487 358 K HN 0.060 nan 8.250 nan 0.000 0.531 359 S N 0.482 116.160 115.700 -0.037 0.000 3.364 359 S HA 0.127 4.596 4.470 -0.001 0.000 0.398 359 S C 0.670 175.255 174.600 -0.026 0.000 1.011 359 S CA 0.612 58.788 58.200 -0.040 0.000 1.756 359 S CB -0.459 62.708 63.200 -0.056 0.000 1.100 359 S HN 0.648 nan 8.310 nan 0.000 0.613 360 G N 2.289 111.083 108.800 -0.011 0.000 3.400 360 G HA2 0.453 4.412 3.960 -0.001 0.000 0.111 360 G HA3 0.453 4.412 3.960 -0.001 0.000 0.111 360 G C 0.040 174.963 174.900 0.037 0.000 2.370 360 G CA 0.623 45.730 45.100 0.011 0.000 1.153 360 G HN 1.769 nan 8.290 nan 0.000 0.329 361 A N -2.418 120.450 122.820 0.080 0.000 2.957 361 A HA 0.669 4.989 4.320 -0.001 0.000 0.114 361 A C 0.737 178.463 177.584 0.237 0.000 1.422 361 A CA 0.948 53.052 52.037 0.112 0.000 2.055 361 A CB -0.725 18.329 19.000 0.089 0.000 2.028 361 A HN 2.090 nan 8.150 nan 0.000 0.884 362 F N -1.877 118.082 119.950 0.014 0.000 2.183 362 F HA -0.129 4.397 4.527 -0.001 0.000 0.318 362 F C 0.962 176.768 175.800 0.010 0.000 0.494 362 F CA 2.522 60.529 58.000 0.012 0.000 0.912 362 F CB -1.395 37.609 39.000 0.006 0.000 4.135 362 F HN 2.024 nan 8.300 nan 0.000 0.137 363 V N 0.056 119.917 119.914 -0.090 0.000 1.507 363 V HA -0.300 3.820 4.120 -0.001 0.000 0.212 363 V C -2.173 173.790 176.094 -0.217 0.000 0.759 363 V CA 1.248 63.483 62.300 -0.107 0.000 2.986 363 V CB -1.491 30.327 31.823 -0.009 0.000 0.915 363 V HN 0.761 nan 8.190 nan 0.000 0.194 364 P HA 0.293 nan 4.420 nan 0.000 0.213 364 P C 0.271 177.530 177.300 -0.069 0.000 1.100 364 P CA 0.845 63.879 63.100 -0.109 0.000 0.956 364 P CB 0.198 31.854 31.700 -0.073 0.000 0.843 365 G N 2.786 111.563 108.800 -0.039 0.000 2.404 365 G HA2 0.447 4.407 3.960 -0.001 0.000 0.289 365 G HA3 0.447 4.407 3.960 -0.001 0.000 0.289 365 G C 0.449 175.344 174.900 -0.008 0.000 1.074 365 G CA 0.201 45.290 45.100 -0.018 0.000 1.210 365 G HN 0.406 nan 8.290 nan 0.000 0.434 366 I N -1.581 118.983 120.570 -0.010 0.000 1.564 366 I HA -0.174 3.995 4.170 -0.001 0.000 0.310 366 I C -0.321 175.795 176.117 -0.002 0.000 3.209 366 I CA -0.692 60.611 61.300 0.005 0.000 1.061 366 I CB -0.393 37.623 38.000 0.026 0.000 2.593 366 I HN 0.494 nan 8.210 nan 0.000 0.697 367 R N 0.088 120.600 120.500 0.020 0.000 2.600 367 R HA 0.360 4.700 4.340 -0.001 0.000 0.392 367 R C -2.514 173.820 176.300 0.057 0.000 1.032 367 R CA -0.693 55.417 56.100 0.016 0.000 1.139 367 R CB -0.280 30.023 30.300 0.005 0.000 1.400 367 R HN 0.552 nan 8.270 nan 0.000 0.566 368 P HA -0.127 nan 4.420 nan 0.000 0.257 368 P C 0.335 177.736 177.300 0.168 0.000 1.153 368 P CA 0.921 64.118 63.100 0.162 0.000 0.762 368 P CB 0.578 32.352 31.700 0.123 0.000 0.743 369 G N 2.546 111.475 108.800 0.215 0.000 2.653 369 G HA2 0.260 4.219 3.960 -0.001 0.000 0.265 369 G HA3 0.260 4.219 3.960 -0.001 0.000 0.265 369 G C 0.030 175.035 174.900 0.174 0.000 1.237 369 G CA -0.345 44.840 45.100 0.141 0.000 0.946 369 G HN 0.600 nan 8.290 nan 0.000 0.522 370 E N -1.812 118.462 120.200 0.125 0.000 4.037 370 E HA -0.153 4.196 4.350 -0.001 0.000 0.328 370 E C 1.287 177.924 176.600 0.061 0.000 0.587 370 E CA 0.302 56.760 56.400 0.097 0.000 1.499 370 E CB -0.999 28.759 29.700 0.097 0.000 2.189 370 E HN 0.527 nan 8.360 nan 0.000 0.342 371 Q N 0.918 120.757 119.800 0.065 0.000 2.268 371 Q HA -0.275 4.064 4.340 -0.001 0.000 0.213 371 Q C 0.859 176.874 176.000 0.025 0.000 0.995 371 Q CA 2.860 58.691 55.803 0.047 0.000 0.901 371 Q CB -0.182 28.581 28.738 0.042 0.000 0.921 371 Q HN 0.365 nan 8.270 nan 0.000 0.421 372 T N -1.104 113.466 114.554 0.028 0.000 14.015 372 T HA -0.273 4.077 4.350 -0.001 0.000 0.419 372 T C -0.038 174.684 174.700 0.037 0.000 1.441 372 T CA 2.452 64.566 62.100 0.023 0.000 2.337 372 T CB -1.648 67.220 68.868 -0.001 0.000 2.767 372 T HN 1.739 nan 8.240 nan 0.000 0.341 373 A N 0.314 123.159 122.820 0.042 0.000 2.415 373 A HA 0.485 4.805 4.320 -0.001 0.000 0.681 373 A C 0.300 177.890 177.584 0.010 0.000 0.138 373 A CA 0.984 53.030 52.037 0.015 0.000 0.054 373 A CB -1.173 17.832 19.000 0.008 0.000 3.941 373 A HN 2.248 nan 8.150 nan 0.000 0.545 374 K N 0.167 120.576 120.400 0.015 0.000 3.320 374 K HA -0.147 4.172 4.320 -0.001 0.000 0.236 374 K C -0.164 176.514 176.600 0.129 0.000 1.254 374 K CA 2.792 59.090 56.287 0.018 0.000 0.883 374 K CB -1.905 30.579 32.500 -0.027 0.000 1.714 374 K HN 2.251 nan 8.250 nan 0.000 0.571 375 Y N -0.717 119.566 120.300 -0.028 0.000 3.116 375 Y HA 0.397 4.946 4.550 -0.001 0.000 0.333 375 Y C -0.972 174.925 175.900 -0.005 0.000 0.935 375 Y CA -0.245 57.845 58.100 -0.017 0.000 1.105 375 Y CB 0.909 39.358 38.460 -0.018 0.000 1.406 375 Y HN 0.016 nan 8.280 nan 0.000 0.544 376 I N 3.113 123.676 120.570 -0.012 0.000 2.661 376 I HA 0.209 4.378 4.170 -0.001 0.000 0.292 376 I C 0.814 176.904 176.117 -0.046 0.000 1.189 376 I CA 0.228 61.503 61.300 -0.041 0.000 1.123 376 I CB 0.416 38.442 38.000 0.044 0.000 1.709 376 I HN 0.355 nan 8.210 nan 0.000 0.566 377 E N 1.826 121.972 120.200 -0.090 0.000 2.162 377 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 377 E C 1.915 178.489 176.600 -0.044 0.000 0.953 377 E CA 0.016 56.382 56.400 -0.057 0.000 0.849 377 E CB -0.247 29.411 29.700 -0.070 0.000 0.810 377 E HN 0.535 nan 8.360 nan 0.000 0.470 378 H N 1.630 120.612 119.070 -0.146 0.000 2.505 378 H HA -0.166 4.390 4.556 -0.001 0.000 0.295 378 H C 1.957 177.208 175.328 -0.127 0.000 1.121 378 H CA 1.945 57.913 56.048 -0.134 0.000 1.217 378 H CB 0.144 29.813 29.762 -0.155 0.000 1.357 378 H HN 0.065 nan 8.280 nan 0.000 0.533 379 R N 0.526 120.991 120.500 -0.059 0.000 2.237 379 R HA -0.002 4.338 4.340 -0.001 0.000 0.219 379 R C 2.291 178.533 176.300 -0.098 0.000 1.080 379 R CA 0.790 56.825 56.100 -0.109 0.000 0.995 379 R CB -0.323 29.978 30.300 0.001 0.000 0.875 379 R HN 0.412 nan 8.270 nan 0.000 0.462 380 L N -0.721 120.457 121.223 -0.075 0.000 2.194 380 L HA 0.102 4.442 4.340 -0.001 0.000 0.197 380 L C 2.265 179.089 176.870 -0.078 0.000 1.106 380 L CA 0.650 55.480 54.840 -0.017 0.000 0.785 380 L CB -0.578 41.475 42.059 -0.010 0.000 0.960 380 L HN 0.095 nan 8.230 nan 0.000 0.465 381 K N 0.372 120.691 120.400 -0.134 0.000 2.242 381 K HA -0.291 4.029 4.320 -0.001 0.000 0.206 381 K C 2.197 178.682 176.600 -0.192 0.000 1.045 381 K CA 1.677 57.876 56.287 -0.147 0.000 0.930 381 K CB 0.013 32.414 32.500 -0.165 0.000 0.726 381 K HN 0.147 nan 8.250 nan 0.000 0.462 382 R N -0.686 119.623 120.500 -0.317 0.000 2.054 382 R HA -0.125 4.214 4.340 -0.001 0.000 0.223 382 R C 1.980 178.206 176.300 -0.123 0.000 1.176 382 R CA 1.427 57.339 56.100 -0.314 0.000 0.934 382 R CB -0.519 29.473 30.300 -0.514 0.000 0.828 382 R HN 0.139 nan 8.270 nan 0.000 0.441 383 Y N 1.183 121.419 120.300 -0.107 0.000 2.446 383 Y HA -0.190 4.359 4.550 -0.001 0.000 0.287 383 Y C 1.986 177.849 175.900 -0.062 0.000 1.159 383 Y CA 0.866 58.926 58.100 -0.066 0.000 1.297 383 Y CB -0.338 38.092 38.460 -0.050 0.000 0.974 383 Y HN 0.198 nan 8.280 nan 0.000 0.557 384 I N -0.615 119.999 120.570 0.074 0.000 2.185 384 I HA -0.162 4.008 4.170 -0.001 0.000 0.235 384 I C -0.309 175.812 176.117 0.008 0.000 1.069 384 I CA 0.488 61.806 61.300 0.030 0.000 1.354 384 I CB -1.623 36.379 38.000 0.003 0.000 1.093 384 I HN 0.022 nan 8.210 nan 0.000 0.411 385 P HA -0.281 nan 4.420 nan 0.000 0.224 385 P C -1.446 175.846 177.300 -0.013 0.000 0.837 385 P CA 2.831 65.925 63.100 -0.010 0.000 1.060 385 P CB -1.530 30.158 31.700 -0.019 0.000 0.717 386 P HA -0.198 nan 4.420 nan 0.000 0.211 386 P C 1.556 178.798 177.300 -0.096 0.000 1.181 386 P CA 1.101 64.163 63.100 -0.064 0.000 0.929 386 P CB -0.662 31.005 31.700 -0.055 0.000 0.789 387 L N -0.777 120.401 121.223 -0.074 0.000 2.434 387 L HA -0.399 3.941 4.340 -0.001 0.000 0.244 387 L C 2.154 178.964 176.870 -0.100 0.000 1.169 387 L CA 3.664 58.459 54.840 -0.075 0.000 0.804 387 L CB -2.255 39.791 42.059 -0.021 0.000 1.020 387 L HN 0.252 nan 8.230 nan 0.000 0.414 388 T N -2.278 112.254 114.554 -0.037 0.000 2.428 388 T HA -0.209 4.141 4.350 -0.001 0.000 0.248 388 T C 1.464 176.108 174.700 -0.094 0.000 1.284 388 T CA 2.273 64.364 62.100 -0.016 0.000 1.217 388 T CB -1.618 67.275 68.868 0.040 0.000 0.864 388 T HN 0.579 nan 8.240 nan 0.000 0.402 389 V N 1.949 121.815 119.914 -0.081 0.000 3.910 389 V HA -0.163 3.956 4.120 -0.001 0.000 0.296 389 V C 0.994 176.915 176.094 -0.289 0.000 0.969 389 V CA 2.134 64.370 62.300 -0.108 0.000 1.085 389 V CB -1.073 30.691 31.823 -0.098 0.000 1.177 389 V HN 1.011 nan 8.190 nan 0.000 0.435 390 M N -0.132 119.208 119.600 -0.432 0.000 2.769 390 M HA 0.679 5.159 4.480 -0.001 0.000 0.309 390 M C -0.429 175.945 176.300 0.122 0.000 1.427 390 M CA 0.227 55.447 55.300 -0.133 0.000 0.657 390 M CB 0.958 33.440 32.600 -0.197 0.000 1.947 390 M HN 1.110 nan 8.290 nan 0.000 0.396 391 S N -0.618 115.236 115.700 0.257 0.000 7.065 391 S HA 0.083 4.553 4.470 -0.001 0.000 0.081 391 S C 1.099 175.797 174.600 0.163 0.000 1.518 391 S CA 0.237 58.553 58.200 0.193 0.000 0.926 391 S CB -1.060 62.182 63.200 0.071 0.000 1.180 391 S HN 1.057 nan 8.310 nan 0.000 0.546 392 S N 2.602 118.360 115.700 0.095 0.000 2.448 392 S HA -0.073 4.397 4.470 -0.001 0.000 0.247 392 S C 1.660 176.302 174.600 0.071 0.000 1.033 392 S CA 1.823 60.062 58.200 0.065 0.000 1.003 392 S CB -1.015 62.220 63.200 0.058 0.000 0.786 392 S HN 1.508 nan 8.310 nan 0.000 0.495 393 A N -0.156 122.728 122.820 0.107 0.000 2.026 393 A HA 0.477 4.796 4.320 -0.001 0.000 0.201 393 A C 1.506 179.240 177.584 0.249 0.000 1.318 393 A CA 0.141 52.246 52.037 0.114 0.000 0.857 393 A CB -0.686 18.314 19.000 0.001 0.000 0.939 393 A HN 0.428 nan 8.150 nan 0.000 0.476 394 F N 0.981 120.985 119.950 0.091 0.000 1.980 394 F HA -0.153 4.374 4.527 -0.001 0.000 0.297 394 F C 2.257 178.114 175.800 0.095 0.000 1.225 394 F CA 2.460 60.531 58.000 0.119 0.000 1.176 394 F CB -0.605 38.427 39.000 0.053 0.000 0.961 394 F HN 0.020 nan 8.300 nan 0.000 0.501 395 V N 0.872 121.009 119.914 0.371 0.000 2.214 395 V HA -0.313 3.806 4.120 -0.001 0.000 0.247 395 V C 2.699 178.779 176.094 -0.023 0.000 1.051 395 V CA 2.347 64.718 62.300 0.118 0.000 1.003 395 V CB -1.732 30.180 31.823 0.148 0.000 0.635 395 V HN 0.737 nan 8.190 nan 0.000 0.447 396 G N -0.785 108.020 108.800 0.008 0.000 2.597 396 G HA2 -0.397 3.562 3.960 -0.001 0.000 0.222 396 G HA3 -0.397 3.562 3.960 -0.001 0.000 0.222 396 G C 1.476 176.343 174.900 -0.055 0.000 1.135 396 G CA 1.590 46.660 45.100 -0.051 0.000 0.759 396 G HN 0.484 nan 8.290 nan 0.000 0.595 397 F N 1.315 121.176 119.950 -0.148 0.000 2.010 397 F HA -0.027 4.500 4.527 -0.001 0.000 0.296 397 F C 2.426 178.074 175.800 -0.253 0.000 1.146 397 F CA 1.563 59.445 58.000 -0.196 0.000 1.181 397 F CB -1.101 37.794 39.000 -0.175 0.000 0.965 397 F HN 0.133 nan 8.300 nan 0.000 0.480 398 L N 1.127 121.964 121.223 -0.644 0.000 1.997 398 L HA -0.298 4.042 4.340 -0.001 0.000 0.227 398 L C 2.568 179.142 176.870 -0.494 0.000 1.087 398 L CA 3.028 57.448 54.840 -0.700 0.000 0.797 398 L CB -1.471 40.295 42.059 -0.487 0.000 0.902 398 L HN 0.361 nan 8.230 nan 0.000 0.441 399 A N -1.712 120.921 122.820 -0.311 0.000 1.881 399 A HA -0.343 3.977 4.320 -0.001 0.000 0.219 399 A C 2.295 179.745 177.584 -0.224 0.000 1.215 399 A CA 3.116 55.021 52.037 -0.219 0.000 0.648 399 A CB -1.571 17.333 19.000 -0.161 0.000 0.832 399 A HN 0.610 nan 8.150 nan 0.000 0.455 400 T N -0.333 114.076 114.554 -0.242 0.000 2.607 400 T HA -0.195 4.155 4.350 -0.001 0.000 0.267 400 T C 1.835 176.215 174.700 -0.532 0.000 1.049 400 T CA 1.678 63.654 62.100 -0.205 0.000 1.162 400 T CB -0.435 68.318 68.868 -0.191 0.000 0.863 400 T HN 0.437 nan 8.240 nan 0.000 0.424 401 I N 0.760 120.848 120.570 -0.803 0.000 2.423 401 I HA -0.184 3.986 4.170 -0.001 0.000 0.254 401 I C 2.421 178.249 176.117 -0.481 0.000 1.151 401 I CA 1.079 61.829 61.300 -0.916 0.000 1.421 401 I CB -0.263 37.182 38.000 -0.926 0.000 1.079 401 I HN 0.231 nan 8.210 nan 0.000 0.431 402 A N 0.227 122.822 122.820 -0.374 0.000 2.070 402 A HA -0.212 4.108 4.320 -0.001 0.000 0.220 402 A C 1.904 179.428 177.584 -0.099 0.000 1.159 402 A CA 1.975 53.880 52.037 -0.220 0.000 0.656 402 A CB -0.870 18.006 19.000 -0.208 0.000 0.800 402 A HN 0.640 nan 8.150 nan 0.000 0.453 403 N N -1.392 117.292 118.700 -0.026 0.000 2.336 403 N HA 0.095 4.834 4.740 -0.001 0.000 0.177 403 N C 1.419 177.111 175.510 0.303 0.000 1.018 403 N CA 0.561 53.732 53.050 0.202 0.000 0.878 403 N CB -0.206 38.501 38.487 0.366 0.000 0.997 403 N HN 0.538 nan 8.380 nan 0.000 0.433 404 F N 1.382 121.324 119.950 -0.012 0.000 2.043 404 F HA -0.242 4.285 4.527 -0.001 0.000 0.297 404 F C 2.544 178.328 175.800 -0.027 0.000 1.121 404 F CA 0.410 58.390 58.000 -0.034 0.000 1.199 404 F CB -0.284 38.689 39.000 -0.045 0.000 0.968 404 F HN 0.045 nan 8.300 nan 0.000 0.478 405 I N 0.764 121.433 120.570 0.166 0.000 2.185 405 I HA -0.088 4.081 4.170 -0.001 0.000 0.246 405 I C 1.067 177.206 176.117 0.036 0.000 1.088 405 I CA 1.550 62.882 61.300 0.053 0.000 1.347 405 I CB -1.111 36.877 38.000 -0.020 0.000 1.041 405 I HN 0.208 nan 8.210 nan 0.000 0.415 406 G N 0.128 108.957 108.800 0.047 0.000 2.977 406 G HA2 0.329 4.289 3.960 -0.001 0.000 0.686 406 G HA3 0.329 4.289 3.960 -0.001 0.000 0.686 406 G C -0.455 174.404 174.900 -0.069 0.000 1.088 406 G CA -0.103 45.012 45.100 0.025 0.000 0.845 406 G HN 1.388 nan 8.290 nan 0.000 0.565 407 A N 1.838 124.565 122.820 -0.156 0.000 2.599 407 A HA 0.898 5.217 4.320 -0.001 0.000 0.290 407 A C -0.324 177.150 177.584 -0.183 0.000 1.101 407 A CA -0.197 51.748 52.037 -0.153 0.000 0.674 407 A CB 1.482 20.407 19.000 -0.125 0.000 1.277 407 A HN 2.277 nan 8.150 nan 0.000 0.419 408 L N 1.308 122.454 121.223 -0.129 0.000 2.453 408 L HA 0.477 4.817 4.340 -0.001 0.000 0.272 408 L C 1.425 178.248 176.870 -0.078 0.000 1.182 408 L CA 2.478 57.267 54.840 -0.085 0.000 0.858 408 L CB 0.571 42.596 42.059 -0.057 0.000 1.120 408 L HN 2.063 nan 8.230 nan 0.000 0.474 409 G N 2.489 111.255 108.800 -0.056 0.000 2.320 409 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.242 409 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.242 409 G C 0.756 175.586 174.900 -0.117 0.000 1.033 409 G CA -0.073 45.002 45.100 -0.041 0.000 0.620 409 G HN 2.090 nan 8.290 nan 0.000 0.517 410 G N -1.192 107.442 108.800 -0.277 0.000 3.306 410 G HA2 0.456 4.416 3.960 -0.001 0.000 0.672 410 G HA3 0.456 4.416 3.960 -0.001 0.000 0.672 410 G C 1.369 176.043 174.900 -0.377 0.000 1.212 410 G CA 0.661 45.447 45.100 -0.524 0.000 1.150 410 G HN 1.786 nan 8.290 nan 0.000 0.509 411 G N 1.494 110.021 108.800 -0.455 0.000 2.681 411 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.220 411 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.220 411 G C 2.067 176.879 174.900 -0.146 0.000 1.210 411 G CA 2.836 47.802 45.100 -0.223 0.000 0.783 411 G HN 1.983 nan 8.290 nan 0.000 0.609 412 T N 0.371 114.861 114.554 -0.106 0.000 2.652 412 T HA 0.001 4.351 4.350 -0.001 0.000 0.267 412 T C 2.483 177.142 174.700 -0.068 0.000 1.039 412 T CA 2.370 64.430 62.100 -0.066 0.000 1.153 412 T CB -0.938 67.928 68.868 -0.003 0.000 0.863 412 T HN 0.409 nan 8.240 nan 0.000 0.428 413 G N 0.891 109.653 108.800 -0.064 0.000 2.476 413 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.218 413 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.218 413 G C 1.770 176.649 174.900 -0.036 0.000 1.164 413 G CA 1.385 46.458 45.100 -0.044 0.000 0.768 413 G HN 0.522 nan 8.290 nan 0.000 0.560 414 V N 1.081 120.967 119.914 -0.045 0.000 2.282 414 V HA -0.222 3.898 4.120 -0.001 0.000 0.249 414 V C 2.623 178.715 176.094 -0.003 0.000 1.057 414 V CA 1.877 64.176 62.300 -0.003 0.000 1.032 414 V CB -0.768 31.056 31.823 0.001 0.000 0.645 414 V HN 0.450 nan 8.190 nan 0.000 0.447 415 L N -0.421 120.775 121.223 -0.045 0.000 1.929 415 L HA -0.260 4.080 4.340 -0.001 0.000 0.229 415 L C 2.453 179.303 176.870 -0.034 0.000 1.086 415 L CA 2.151 56.957 54.840 -0.057 0.000 0.798 415 L CB -0.499 41.508 42.059 -0.087 0.000 0.898 415 L HN 0.211 nan 8.230 nan 0.000 0.436 416 L N -0.569 120.624 121.223 -0.050 0.000 2.077 416 L HA -0.406 3.933 4.340 -0.001 0.000 0.231 416 L C 2.479 179.345 176.870 -0.007 0.000 1.100 416 L CA 2.365 57.176 54.840 -0.049 0.000 0.819 416 L CB -1.564 40.455 42.059 -0.067 0.000 0.913 416 L HN 0.519 nan 8.230 nan 0.000 0.446 417 T N -0.342 114.216 114.554 0.005 0.000 2.570 417 T HA -0.239 4.110 4.350 -0.001 0.000 0.266 417 T C 1.924 176.666 174.700 0.070 0.000 1.071 417 T CA 2.007 64.128 62.100 0.035 0.000 1.172 417 T CB -0.518 68.375 68.868 0.042 0.000 0.864 417 T HN 0.127 nan 8.240 nan 0.000 0.421 418 V N 1.399 121.361 119.914 0.080 0.000 2.317 418 V HA -0.245 3.875 4.120 -0.001 0.000 0.251 418 V C 2.691 178.854 176.094 0.115 0.000 1.065 418 V CA 2.249 64.610 62.300 0.102 0.000 1.049 418 V CB -0.959 30.875 31.823 0.019 0.000 0.651 418 V HN 0.458 nan 8.190 nan 0.000 0.450 419 S N -0.140 115.619 115.700 0.099 0.000 2.338 419 S HA -0.092 4.378 4.470 -0.001 0.000 0.218 419 S C 1.883 176.629 174.600 0.242 0.000 1.032 419 S CA 1.778 60.086 58.200 0.181 0.000 0.999 419 S CB -0.388 62.886 63.200 0.124 0.000 0.905 419 S HN 0.521 nan 8.310 nan 0.000 0.439 420 I N 1.539 122.200 120.570 0.152 0.000 2.236 420 I HA -0.190 3.980 4.170 -0.001 0.000 0.249 420 I C 2.172 178.371 176.117 0.136 0.000 1.102 420 I CA 1.008 62.389 61.300 0.136 0.000 1.365 420 I CB -0.660 37.369 38.000 0.048 0.000 1.051 420 I HN 0.145 nan 8.210 nan 0.000 0.420 421 V N -0.044 119.952 119.914 0.137 0.000 2.358 421 V HA -0.296 3.823 4.120 -0.001 0.000 0.246 421 V C 2.276 178.498 176.094 0.213 0.000 1.047 421 V CA 1.867 64.250 62.300 0.138 0.000 1.035 421 V CB -0.711 31.188 31.823 0.127 0.000 0.658 421 V HN 0.393 nan 8.190 nan 0.000 0.452 422 Y N 2.001 122.371 120.300 0.117 0.000 2.220 422 Y HA -0.175 4.374 4.550 -0.001 0.000 0.291 422 Y C 2.718 178.706 175.900 0.147 0.000 1.129 422 Y CA 1.870 60.065 58.100 0.158 0.000 1.161 422 Y CB -0.274 38.263 38.460 0.128 0.000 0.997 422 Y HN 0.292 nan 8.280 nan 0.000 0.522 423 R N -0.283 120.289 120.500 0.121 0.000 2.237 423 R HA -0.146 4.194 4.340 -0.001 0.000 0.219 423 R C 1.962 178.216 176.300 -0.077 0.000 1.080 423 R CA 1.759 57.810 56.100 -0.080 0.000 0.995 423 R CB -0.645 29.699 30.300 0.074 0.000 0.875 423 R HN 0.431 nan 8.270 nan 0.000 0.462 424 M N 0.103 119.713 119.600 0.016 0.000 2.476 424 M HA -0.014 4.466 4.480 -0.001 0.000 0.262 424 M C 1.531 177.849 176.300 0.031 0.000 1.111 424 M CA 0.854 56.161 55.300 0.012 0.000 1.127 424 M CB 0.075 32.695 32.600 0.034 0.000 1.376 424 M HN 0.259 nan 8.290 nan 0.000 0.465 425 Y N 1.013 121.236 120.300 -0.128 0.000 2.206 425 Y HA -0.075 4.474 4.550 -0.001 0.000 0.292 425 Y C 1.764 177.554 175.900 -0.183 0.000 1.123 425 Y CA 1.690 59.714 58.100 -0.128 0.000 1.142 425 Y CB -0.487 37.896 38.460 -0.129 0.000 1.006 425 Y HN 0.252 nan 8.280 nan 0.000 0.518 426 E N 0.250 120.143 120.200 -0.513 0.000 2.058 426 E HA -0.347 4.003 4.350 -0.001 0.000 0.194 426 E C 2.178 178.585 176.600 -0.322 0.000 0.997 426 E CA 1.670 57.720 56.400 -0.582 0.000 0.801 426 E CB -0.313 29.084 29.700 -0.505 0.000 0.746 426 E HN 0.596 nan 8.360 nan 0.000 0.450 427 Q N 0.782 120.463 119.800 -0.198 0.000 2.077 427 Q HA -0.173 4.167 4.340 -0.001 0.000 0.206 427 Q C 2.242 178.220 176.000 -0.036 0.000 0.989 427 Q CA 1.285 57.027 55.803 -0.103 0.000 0.853 427 Q CB -0.106 28.590 28.738 -0.072 0.000 0.907 427 Q HN 0.281 nan 8.270 nan 0.000 0.418 428 L N 0.005 121.221 121.223 -0.012 0.000 2.265 428 L HA -0.182 4.158 4.340 -0.001 0.000 0.215 428 L C 1.987 178.939 176.870 0.137 0.000 1.117 428 L CA 0.595 55.518 54.840 0.138 0.000 0.782 428 L CB -0.214 41.943 42.059 0.162 0.000 0.914 428 L HN 0.370 nan 8.230 nan 0.000 0.441 429 L N -1.324 119.847 121.223 -0.088 0.000 2.189 429 L HA -0.046 4.294 4.340 -0.001 0.000 0.199 429 L C 2.586 179.394 176.870 -0.103 0.000 1.074 429 L CA 0.547 55.299 54.840 -0.146 0.000 0.783 429 L CB -0.464 41.404 42.059 -0.318 0.000 0.955 429 L HN 0.101 nan 8.230 nan 0.000 0.460 430 R N 0.146 120.581 120.500 -0.109 0.000 2.226 430 R HA -0.179 4.160 4.340 -0.001 0.000 0.246 430 R C 2.003 178.294 176.300 -0.014 0.000 1.161 430 R CA 1.067 57.125 56.100 -0.071 0.000 0.997 430 R CB -0.052 30.202 30.300 -0.076 0.000 0.870 430 R HN 0.425 nan 8.270 nan 0.000 0.465 431 E N 0.255 120.492 120.200 0.061 0.000 2.057 431 E HA -0.120 4.230 4.350 -0.001 0.000 0.190 431 E C 1.689 178.264 176.600 -0.042 0.000 0.969 431 E CA 0.541 57.054 56.400 0.189 0.000 0.812 431 E CB -0.209 29.810 29.700 0.532 0.000 0.777 431 E HN 0.209 nan 8.360 nan 0.000 0.455 432 K N 1.329 121.556 120.400 -0.288 0.000 2.293 432 K HA -0.139 4.180 4.320 -0.001 0.000 0.204 432 K C 1.798 178.200 176.600 -0.330 0.000 1.045 432 K CA 1.075 56.982 56.287 -0.634 0.000 0.933 432 K CB 0.190 32.426 32.500 -0.441 0.000 0.736 432 K HN -0.065 nan 8.250 nan 0.000 0.463 433 V N -0.314 119.493 119.914 -0.179 0.000 2.581 433 V HA -0.079 4.041 4.120 -0.001 0.000 0.240 433 V C 1.905 177.956 176.094 -0.071 0.000 1.054 433 V CA 1.328 63.562 62.300 -0.111 0.000 1.076 433 V CB 0.239 32.022 31.823 -0.067 0.000 0.748 433 V HN 0.239 nan 8.190 nan 0.000 0.474 434 S N 0.122 115.799 115.700 -0.039 0.000 2.493 434 S HA -0.207 4.262 4.470 -0.001 0.000 0.243 434 S C 1.641 176.231 174.600 -0.016 0.000 0.991 434 S CA 1.285 59.483 58.200 -0.004 0.000 0.957 434 S CB -0.294 62.916 63.200 0.016 0.000 0.756 434 S HN 0.607 nan 8.310 nan 0.000 0.521 435 E N 0.024 120.188 120.200 -0.060 0.000 2.416 435 E HA 0.157 4.506 4.350 -0.001 0.000 0.189 435 E C 0.850 177.390 176.600 -0.101 0.000 1.091 435 E CA 0.163 56.521 56.400 -0.070 0.000 0.889 435 E CB 0.006 29.623 29.700 -0.139 0.000 1.015 435 E HN 0.252 nan 8.360 nan 0.000 0.479 436 L N -0.811 120.345 121.223 -0.112 0.000 2.920 436 L HA 0.203 4.543 4.340 -0.001 0.000 0.168 436 L C 0.142 176.886 176.870 -0.210 0.000 1.141 436 L CA 0.339 55.059 54.840 -0.199 0.000 0.859 436 L CB 0.024 41.912 42.059 -0.285 0.000 1.398 436 L HN 0.095 nan 8.230 nan 0.000 0.517 437 H N 1.285 120.332 119.070 -0.039 0.000 3.008 437 H HA 0.263 4.818 4.556 -0.001 0.000 0.268 437 H C -1.922 173.391 175.328 -0.026 0.000 1.323 437 H CA -2.095 53.934 56.048 -0.032 0.000 1.401 437 H CB 0.021 29.763 29.762 -0.034 0.000 1.556 437 H HN 0.028 nan 8.280 nan 0.000 0.502 438 P HA 0.085 nan 4.420 nan 0.000 0.245 438 P C 0.328 177.651 177.300 0.038 0.000 1.670 438 P CA 0.384 63.507 63.100 0.039 0.000 1.146 438 P CB 0.320 32.032 31.700 0.020 0.000 1.954 439 A N 1.869 124.712 122.820 0.038 0.000 2.373 439 A HA 0.018 4.338 4.320 -0.001 0.000 0.190 439 A C 0.825 178.412 177.584 0.005 0.000 1.544 439 A CA -0.187 51.861 52.037 0.017 0.000 1.699 439 A CB -0.763 18.245 19.000 0.013 0.000 1.614 439 A HN 0.291 nan 8.150 nan 0.000 0.667 440 I N 0.222 120.793 120.570 0.003 0.000 2.908 440 I HA 0.400 4.570 4.170 -0.001 0.000 0.291 440 I C 0.800 176.913 176.117 -0.007 0.000 0.976 440 I CA 0.590 61.882 61.300 -0.014 0.000 2.557 440 I CB -0.205 37.776 38.000 -0.032 0.000 1.609 440 I HN 0.285 nan 8.210 nan 0.000 1.132 441 A N 3.474 126.290 122.820 -0.006 0.000 2.476 441 A HA 0.269 4.588 4.320 -0.001 0.000 0.263 441 A C 1.302 178.877 177.584 -0.014 0.000 1.342 441 A CA -0.235 51.798 52.037 -0.007 0.000 0.926 441 A CB -0.253 18.745 19.000 -0.004 0.000 1.019 441 A HN 0.732 nan 8.150 nan 0.000 0.515 442 K N -1.019 119.370 120.400 -0.018 0.000 2.608 442 K HA 0.293 4.612 4.320 -0.001 0.000 0.209 442 K C -0.103 176.482 176.600 -0.025 0.000 1.369 442 K CA -0.137 56.137 56.287 -0.021 0.000 1.029 442 K CB 0.441 32.930 32.500 -0.020 0.000 1.139 442 K HN 0.359 nan 8.250 nan 0.000 0.623 443 L N 0.000 121.206 121.223 -0.028 0.000 2.949 443 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 443 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 443 L CB 0.000 42.037 42.059 -0.036 0.000 0.961 443 L HN 0.000 nan 8.230 nan 0.000 0.502