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 3bo1_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 32.509 32.500 0.014 0.000 1.064 3 K N 1.050 121.462 120.400 0.020 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 0.023 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 0.019 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 1.834 179.147 177.300 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 0.018 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 2.721 178.855 176.117 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 0.028 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 -1.891 174.286 176.117 0.100 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 0.098 0.000 1.228 12 P CA 0.207 63.399 63.100 0.154 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 0.022 0.000 2.415 13 E HA 0.564 4.914 4.350 -0.001 0.000 0.255 13 E C -1.713 174.827 176.600 -0.101 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 -0.115 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 -0.007 0.000 1.031 14 V CA -0.918 61.329 62.300 -0.088 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 5.795 126.014 120.200 0.031 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 0.156 0.000 1.136 15 E CA -0.311 56.137 56.400 0.080 0.000 0.929 15 E CB 0.533 30.286 29.700 0.087 0.000 1.010 15 E HN 0.696 nan 8.360 nan 0.000 0.440 16 L N 3.957 125.230 121.223 0.083 0.000 2.268 16 L HA 0.538 4.878 4.340 -0.001 0.000 0.289 16 L C -2.282 174.579 176.870 -0.015 0.000 1.064 16 L CA -2.107 52.754 54.840 0.034 0.000 0.824 16 L CB 0.393 42.451 42.059 -0.003 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 0.539 177.795 177.300 -0.072 0.000 1.244 17 P CA -0.494 62.572 63.100 -0.057 0.000 0.784 17 P CB 1.805 33.464 31.700 -0.069 0.000 0.913 18 V N 1.966 121.858 119.914 -0.036 0.000 3.646 18 V HA -0.004 4.116 4.120 -0.001 0.000 0.277 18 V C 1.223 177.301 176.094 -0.028 0.000 1.274 18 V CA 0.689 62.970 62.300 -0.032 0.000 1.164 18 V CB -0.989 30.824 31.823 -0.016 0.000 0.926 18 V HN 0.493 nan 8.190 nan 0.000 0.442 19 K N 1.260 121.642 120.400 -0.030 0.000 2.386 19 K HA 0.187 4.506 4.320 -0.001 0.000 0.249 19 K C 0.521 177.107 176.600 -0.023 0.000 1.055 19 K CA -0.315 55.961 56.287 -0.018 0.000 0.930 19 K CB 0.352 32.848 32.500 -0.007 0.000 1.230 19 K HN 0.360 nan 8.250 nan 0.000 0.507 20 E N 1.781 121.976 120.200 -0.009 0.000 2.129 20 E HA 0.101 4.450 4.350 -0.001 0.000 0.283 20 E C -0.818 175.782 176.600 -0.001 0.000 1.080 20 E CA -0.462 55.936 56.400 -0.003 0.000 0.867 20 E CB 0.030 29.734 29.700 0.007 0.000 1.056 20 E HN 0.248 nan 8.360 nan 0.000 0.404 21 I N 2.720 123.284 120.570 -0.010 0.000 2.377 21 I HA 0.178 4.348 4.170 -0.001 0.000 0.282 21 I C 0.192 176.331 176.117 0.036 0.000 1.091 21 I CA -0.955 60.345 61.300 -0.000 0.000 1.207 21 I CB 0.348 38.311 38.000 -0.061 0.000 1.429 21 I HN 0.214 nan 8.210 nan 0.000 0.491 22 T N 0.413 114.999 114.554 0.055 0.000 2.932 22 T HA 0.086 4.436 4.350 -0.001 0.000 0.312 22 T C 0.975 175.749 174.700 0.124 0.000 1.071 22 T CA -0.219 61.934 62.100 0.088 0.000 1.128 22 T CB 0.643 69.557 68.868 0.077 0.000 0.984 22 T HN 0.480 nan 8.240 nan 0.000 0.549 23 F N 2.457 122.411 119.950 0.007 0.000 2.063 23 F HA -0.198 4.328 4.527 -0.001 0.000 0.298 23 F C 2.374 178.187 175.800 0.021 0.000 1.105 23 F CA 1.876 59.882 58.000 0.009 0.000 1.215 23 F CB -0.363 38.635 39.000 -0.003 0.000 0.972 23 F HN 0.626 nan 8.300 nan 0.000 0.483 24 K N -0.171 120.352 120.400 0.205 0.000 2.113 24 K HA -0.240 4.079 4.320 -0.001 0.000 0.208 24 K C 2.003 178.596 176.600 -0.012 0.000 1.047 24 K CA 2.065 58.404 56.287 0.086 0.000 0.928 24 K CB -0.327 32.235 32.500 0.102 0.000 0.716 24 K HN 0.508 nan 8.250 nan 0.000 0.446 25 E N 0.460 120.666 120.200 0.010 0.000 2.086 25 E HA -0.086 4.264 4.350 -0.001 0.000 0.190 25 E C 1.887 178.548 176.600 0.102 0.000 0.975 25 E CA 0.647 57.055 56.400 0.014 0.000 0.813 25 E CB 0.152 29.885 29.700 0.055 0.000 0.768 25 E HN 0.198 nan 8.360 nan 0.000 0.457 26 K N 0.768 121.205 120.400 0.061 0.000 2.103 26 K HA -0.149 4.171 4.320 -0.001 0.000 0.207 26 K C 2.199 178.793 176.600 -0.009 0.000 1.048 26 K CA 0.782 57.104 56.287 0.059 0.000 0.930 26 K CB -0.095 32.356 32.500 -0.082 0.000 0.716 26 K HN 0.095 nan 8.250 nan 0.000 0.444 27 L N 1.279 122.397 121.223 -0.174 0.000 1.948 27 L HA -0.245 4.094 4.340 -0.001 0.000 0.212 27 L C 2.197 179.039 176.870 -0.046 0.000 1.074 27 L CA 1.610 56.338 54.840 -0.186 0.000 0.753 27 L CB -0.211 41.679 42.059 -0.282 0.000 0.888 27 L HN 0.088 nan 8.230 nan 0.000 0.432 28 K N -1.187 119.187 120.400 -0.043 0.000 2.160 28 K HA -0.266 4.054 4.320 -0.001 0.000 0.206 28 K C 1.781 178.384 176.600 0.006 0.000 1.047 28 K CA 2.104 58.363 56.287 -0.047 0.000 0.930 28 K CB -0.343 32.091 32.500 -0.109 0.000 0.720 28 K HN 0.376 nan 8.250 nan 0.000 0.450 29 W N 1.241 122.527 121.300 -0.023 0.000 2.348 29 W HA -0.220 4.439 4.660 -0.001 0.000 0.324 29 W C 2.561 179.065 176.519 -0.025 0.000 1.209 29 W CA 1.351 58.699 57.345 0.005 0.000 1.275 29 W CB -0.653 28.839 29.460 0.053 0.000 1.175 29 W HN 0.024 nan 8.180 nan 0.000 0.461 30 T N -0.011 114.689 114.554 0.243 0.000 2.594 30 T HA -0.340 4.010 4.350 -0.001 0.000 0.266 30 T C 1.699 176.427 174.700 0.048 0.000 1.070 30 T CA 2.156 64.296 62.100 0.067 0.000 1.166 30 T CB -1.407 67.447 68.868 -0.023 0.000 0.862 30 T HN 0.430 nan 8.240 nan 0.000 0.436 31 G N 0.792 109.614 108.800 0.036 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 1.545 176.472 174.900 0.044 0.000 1.131 31 G CA 1.057 46.168 45.100 0.018 0.000 0.756 31 G HN 0.490 nan 8.290 nan 0.000 0.572 32 I N 0.893 121.518 120.570 0.092 0.000 2.315 32 I HA -0.111 4.059 4.170 -0.001 0.000 0.248 32 I C 2.788 178.985 176.117 0.132 0.000 1.117 32 I CA 0.819 62.184 61.300 0.109 0.000 1.404 32 I CB -0.104 37.978 38.000 0.138 0.000 1.071 32 I HN 0.084 nan 8.210 nan 0.000 0.419 33 V N 0.134 120.138 119.914 0.149 0.000 2.261 33 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 33 V C 2.461 178.639 176.094 0.140 0.000 1.047 33 V CA 1.777 64.168 62.300 0.152 0.000 1.015 33 V CB -1.356 30.526 31.823 0.098 0.000 0.642 33 V HN 0.471 nan 8.190 nan 0.000 0.446 34 L N 0.564 121.798 121.223 0.019 0.000 2.010 34 L HA -0.223 4.116 4.340 -0.001 0.000 0.219 34 L C 2.385 179.158 176.870 -0.161 0.000 1.077 34 L CA 2.321 57.074 54.840 -0.145 0.000 0.773 34 L CB -0.639 41.283 42.059 -0.228 0.000 0.892 34 L HN 0.173 nan 8.230 nan 0.000 0.436 35 V N -0.555 119.345 119.914 -0.024 0.000 2.261 35 V HA -0.310 3.810 4.120 -0.001 0.000 0.246 35 V C 2.570 178.741 176.094 0.130 0.000 1.047 35 V CA 1.978 64.326 62.300 0.080 0.000 1.015 35 V CB -0.724 31.163 31.823 0.108 0.000 0.642 35 V HN 0.479 nan 8.190 nan 0.000 0.446 36 L N -1.116 120.179 121.223 0.119 0.000 2.189 36 L HA -0.261 4.079 4.340 -0.001 0.000 0.214 36 L C 2.406 179.337 176.870 0.102 0.000 1.097 36 L CA 2.054 56.959 54.840 0.108 0.000 0.764 36 L CB -0.645 41.480 42.059 0.110 0.000 0.900 36 L HN 0.492 nan 8.230 nan 0.000 0.436 37 Y N 0.232 120.532 120.300 -0.001 0.000 2.090 37 Y HA -0.256 4.293 4.550 -0.001 0.000 0.274 37 Y C 2.440 178.386 175.900 0.076 0.000 1.110 37 Y CA 1.465 59.531 58.100 -0.057 0.000 1.092 37 Y CB -0.744 37.647 38.460 -0.115 0.000 0.992 37 Y HN -0.093 nan 8.280 nan 0.000 0.479 38 F N 0.124 120.222 119.950 0.248 0.000 2.085 38 F HA -0.409 4.118 4.527 -0.001 0.000 0.299 38 F C 2.365 178.141 175.800 -0.039 0.000 1.096 38 F CA 1.076 59.139 58.000 0.105 0.000 1.227 38 F CB -0.437 38.665 39.000 0.171 0.000 0.983 38 F HN 0.199 nan 8.300 nan 0.000 0.482 39 I N 0.216 120.908 120.570 0.204 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 0.004 0.000 1.070 39 I CA 1.911 63.266 61.300 0.091 0.000 1.327 39 I CB -1.116 36.933 38.000 0.082 0.000 1.034 39 I HN 0.267 nan 8.210 nan 0.000 0.405 40 M N 0.164 119.730 119.600 -0.057 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 -0.142 0.000 1.066 40 M CA 1.710 56.945 55.300 -0.109 0.000 1.082 40 M CB -0.738 31.762 32.600 -0.167 0.000 1.388 40 M HN 0.328 nan 8.290 nan 0.000 0.419 41 G N -1.676 107.014 108.800 -0.183 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 1.245 176.109 174.900 -0.061 0.000 1.159 41 G CA 0.151 45.158 45.100 -0.156 0.000 0.784 41 G HN 0.449 nan 8.290 nan 0.000 0.535 42 C N 0.269 119.550 119.300 -0.033 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 58.340 59.018 -0.010 0.000 1.760 42 C CB -0.184 27.561 27.740 0.009 0.000 2.159 42 C HN 0.220 nan 8.230 nan 0.000 0.518 43 I N 2.877 123.442 120.570 -0.009 0.000 2.396 43 I HA 0.211 4.381 4.170 -0.001 0.000 0.289 43 I C -0.219 175.903 176.117 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 4.221 124.636 120.400 0.024 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 0.666 175.188 174.700 -0.296 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 -0.151 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 -0.014 0.000 0.708 49 G CA 0.354 45.432 45.100 -0.036 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 -0.018 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 -0.008 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 -0.002 0.000 0.900 51 Q CB 1.405 30.142 28.738 -0.002 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 -2.212 173.852 176.117 -0.087 0.000 1.014 52 I CA -2.482 58.776 61.300 -0.069 0.000 1.093 52 I CB 1.366 39.287 38.000 -0.131 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 0.477 177.731 177.300 -0.077 0.000 1.635 53 P CA 0.415 63.478 63.100 -0.062 0.000 1.206 53 P CB -0.054 31.625 31.700 -0.036 0.000 1.911 54 A N 2.554 125.337 122.820 -0.061 0.000 5.483 54 A HA -0.261 4.059 4.320 -0.001 0.000 0.309 54 A C 0.206 177.719 177.584 -0.118 0.000 1.898 54 A CA 1.409 53.417 52.037 -0.048 0.000 0.716 54 A CB -1.844 17.161 19.000 0.009 0.000 1.309 54 A HN 0.403 nan 8.150 nan 0.000 0.380 55 I N -3.608 116.913 120.570 -0.081 0.000 3.149 55 I HA 0.464 4.634 4.170 -0.001 0.000 0.310 55 I C -0.711 175.412 176.117 0.010 0.000 1.343 55 I CA -0.660 60.532 61.300 -0.179 0.000 0.955 55 I CB 1.871 39.799 38.000 -0.119 0.000 1.309 55 I HN 0.570 nan 8.210 nan 0.000 0.478 56 F N 2.403 122.162 119.950 -0.318 0.000 2.384 56 F HA 0.182 4.709 4.527 -0.001 0.000 0.359 56 F C 0.827 176.235 175.800 -0.654 0.000 1.143 56 F CA -0.754 56.822 58.000 -0.707 0.000 1.216 56 F CB 0.477 38.828 39.000 -1.082 0.000 1.512 56 F HN 0.482 nan 8.300 nan 0.000 0.573 57 E N 3.067 123.216 120.200 -0.085 0.000 2.323 57 E HA -0.007 4.342 4.350 -0.001 0.000 0.313 57 E C -0.165 176.555 176.600 0.200 0.000 1.236 57 E CA 0.120 56.568 56.400 0.081 0.000 1.333 57 E CB -0.535 29.254 29.700 0.149 0.000 1.138 57 E HN 0.758 nan 8.360 nan 0.000 0.492 58 F N -1.632 118.482 119.950 0.273 0.000 2.466 58 F HA 0.122 4.648 4.527 -0.001 0.000 0.421 58 F C 1.052 177.054 175.800 0.336 0.000 0.838 58 F CA -0.887 57.243 58.000 0.216 0.000 0.867 58 F CB -0.513 38.563 39.000 0.126 0.000 1.150 58 F HN 0.238 nan 8.300 nan 0.000 0.583 59 W N 3.047 124.511 121.300 0.274 0.000 2.588 59 W HA 0.140 4.799 4.660 -0.001 0.000 0.277 59 W C 1.732 178.384 176.519 0.222 0.000 1.221 59 W CA 1.730 59.294 57.345 0.365 0.000 1.355 59 W CB -0.179 29.534 29.460 0.421 0.000 1.083 59 W HN 0.166 nan 8.180 nan 0.000 0.581 60 Q N 0.560 120.530 119.800 0.283 0.000 2.062 60 Q HA -0.235 4.105 4.340 -0.001 0.000 0.209 60 Q C 2.099 178.116 176.000 0.028 0.000 0.996 60 Q CA 3.070 58.953 55.803 0.134 0.000 0.859 60 Q CB -0.788 28.049 28.738 0.165 0.000 0.920 60 Q HN 0.151 nan 8.270 nan 0.000 0.415 61 T N 1.234 115.841 114.554 0.088 0.000 2.580 61 T HA -0.171 4.178 4.350 -0.001 0.000 0.265 61 T C 1.856 176.550 174.700 -0.009 0.000 1.063 61 T CA 1.831 63.969 62.100 0.063 0.000 1.170 61 T CB -0.273 68.668 68.868 0.122 0.000 0.863 61 T HN 0.172 nan 8.240 nan 0.000 0.418 62 I N 1.167 121.716 120.570 -0.036 0.000 2.493 62 I HA -0.053 4.116 4.170 -0.001 0.000 0.254 62 I C 2.393 178.390 176.117 -0.199 0.000 1.160 62 I CA 1.159 62.398 61.300 -0.102 0.000 1.445 62 I CB -1.079 36.863 38.000 -0.096 0.000 1.086 62 I HN 0.181 nan 8.210 nan 0.000 0.433 63 T N 0.185 114.537 114.554 -0.338 0.000 3.067 63 T HA 0.303 4.652 4.350 -0.001 0.000 0.257 63 T C 1.475 176.058 174.700 -0.196 0.000 1.105 63 T CA 0.741 62.562 62.100 -0.465 0.000 1.104 63 T CB -0.158 68.083 68.868 -1.045 0.000 0.925 63 T HN 0.474 nan 8.240 nan 0.000 0.498 64 A N 1.442 124.216 122.820 -0.077 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 0.021 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 0.061 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 0.107 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 0.032 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 -0.080 0.000 1.175 67 I CA 1.719 63.008 61.300 -0.020 0.000 1.429 67 I CB 0.781 38.708 38.000 -0.122 0.000 1.371 67 I HN 0.996 nan 8.210 nan 0.000 0.569 68 G N 3.697 112.470 108.800 -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 0.025 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 -0.030 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 -0.018 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 56.086 54.840 -0.031 0.000 0.843 70 L CB -1.199 40.839 42.059 -0.036 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 -0.064 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 1.450 115.983 114.554 -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 -0.030 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 -0.095 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 55.783 54.840 -0.024 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 0.289 109.099 108.800 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 0.993 175.879 174.900 -0.022 0.000 1.320 74 G CA 0.175 45.261 45.100 -0.022 0.000 0.941 74 G HN 0.099 nan 8.290 nan 0.000 0.543 75 I N 2.642 123.188 120.570 -0.039 0.000 2.850 75 I HA -0.105 4.065 4.170 -0.001 0.000 0.266 75 I C 3.002 179.085 176.117 -0.056 0.000 1.257 75 I CA 1.770 63.062 61.300 -0.014 0.000 1.465 75 I CB -2.195 35.814 38.000 0.014 0.000 1.091 75 I HN 0.745 nan 8.210 nan 0.000 0.467 76 G N 2.358 111.069 108.800 -0.148 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 -0.407 174.550 174.900 0.096 0.000 1.169 76 G CA 0.959 45.940 45.100 -0.197 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 0.113 0.000 1.189 77 P CA 0.993 64.195 63.100 0.169 0.000 0.920 77 P CB -0.217 31.557 31.700 0.124 0.000 0.782 78 I N -1.017 119.600 120.570 0.078 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 0.052 0.000 1.073 78 I CA 1.702 63.039 61.300 0.062 0.000 1.335 78 I CB -1.181 36.854 38.000 0.058 0.000 1.031 78 I HN -0.138 nan 8.210 nan 0.000 0.420 79 V N 0.572 120.504 119.914 0.031 0.000 2.283 79 V HA -0.234 3.886 4.120 -0.001 0.000 0.243 79 V C 2.516 178.638 176.094 0.047 0.000 1.039 79 V CA 2.468 64.772 62.300 0.006 0.000 1.016 79 V CB -1.175 30.614 31.823 -0.056 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 0.119 0.000 1.071 80 T CA 2.161 64.342 62.100 0.134 0.000 1.172 80 T CB -0.853 68.142 68.868 0.211 0.000 0.864 80 T HN 0.581 nan 8.240 nan 0.000 0.421 81 A N 1.972 124.859 122.820 0.111 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 54.660 52.037 0.088 0.000 0.650 81 A CB -1.728 17.311 19.000 0.066 0.000 0.836 81 A HN 0.605 nan 8.150 nan 0.000 0.454 82 G N -0.444 108.404 108.800 0.080 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 0.211 0.000 1.119 82 G CA 1.279 46.450 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 0.197 0.000 2.179 83 I HA -0.168 4.002 4.170 -0.001 0.000 0.242 83 I C 2.680 178.987 176.117 0.317 0.000 1.088 83 I CA 0.931 62.426 61.300 0.326 0.000 1.357 83 I CB -0.292 37.844 38.000 0.228 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 0.193 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 0.147 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 4.203 4.480 -0.001 0.000 0.257 85 M C 2.383 178.918 176.300 0.391 0.000 1.070 85 M CA 1.942 57.368 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 -0.014 120.057 119.800 0.451 0.000 2.248 86 Q HA -0.091 4.249 4.340 -0.001 0.000 0.208 86 Q C 2.305 178.582 176.000 0.461 0.000 0.984 86 Q CA 1.290 57.390 55.803 0.494 0.000 0.875 86 Q CB -0.690 28.389 28.738 0.568 0.000 0.910 86 Q HN 0.592 nan 8.270 nan 0.000 0.433 87 L N -0.404 121.000 121.223 0.301 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 0.258 0.000 1.073 87 L CA 0.739 55.728 54.840 0.248 0.000 0.745 87 L CB -0.348 41.769 42.059 0.097 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 0.110 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 2.060 178.145 176.094 -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 0.093 108.893 108.800 0.000 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 1.309 175.824 174.900 -0.642 0.000 1.166 90 G CA 0.678 45.606 45.100 -0.287 0.000 0.844 90 G HN 0.644 nan 8.290 nan 0.000 0.596 91 S N 0.678 116.130 115.700 -0.413 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 -0.052 0.000 1.003 92 G CA 0.574 45.610 45.100 -0.106 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 1.522 177.643 176.117 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 0.317 120.892 120.570 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 29.136 28.738 -0.044 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 -0.055 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 -0.088 0.000 1.111 96 M CA -0.572 54.697 55.300 -0.052 0.000 0.941 96 M CB 2.195 34.779 32.600 -0.028 0.000 1.671 96 M HN 0.417 nan 8.290 nan 0.000 0.470 97 D N 4.123 124.481 120.400 -0.070 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 -0.077 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 1.922 123.080 121.223 -0.109 0.000 2.064 98 L HA -0.367 3.973 4.340 -0.001 0.000 0.216 98 L C 2.600 179.432 176.870 -0.064 0.000 1.077 98 L CA 1.512 56.296 54.840 -0.093 0.000 0.766 98 L CB -1.018 40.949 42.059 -0.153 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 -0.072 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 -0.054 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 -0.010 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 0.805 178.112 177.300 0.010 0.000 1.142 101 P CA 1.176 64.277 63.100 0.002 0.000 0.778 101 P CB 0.165 31.866 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 0.017 0.000 0.842 102 E CB -0.695 29.012 29.700 0.012 0.000 0.796 102 E HN 0.197 nan 8.360 nan 0.000 0.477 103 N N 0.883 119.597 118.700 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 -0.003 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 29.872 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 0.066 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 0.063 0.000 1.154 105 A CA 0.749 52.820 52.037 0.057 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 0.084 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 1.192 121.146 119.950 0.007 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 -0.001 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 0.050 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 -0.017 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 -0.025 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 -0.187 119.092 119.300 -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 0.105 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 0.066 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 0.115 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 -0.416 120.276 120.570 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 0.249 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 2.419 178.836 176.300 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 0.146 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 -0.058 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 0.089 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 0.512 120.608 119.914 0.303 0.000 2.233 121 V HA -0.362 3.758 4.120 -0.001 0.000 0.252 121 V C 2.374 178.578 176.094 0.183 0.000 1.063 121 V CA 2.275 64.712 62.300 0.228 0.000 1.032 121 V CB -0.735 31.249 31.823 0.267 0.000 0.645 121 V HN 0.343 nan 8.190 nan 0.000 0.446 122 E N 0.224 120.547 120.200 0.206 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 58.120 56.400 0.185 0.000 0.805 122 E CB -0.609 29.218 29.700 0.212 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 0.084 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 0.130 0.000 1.209 123 A CA 2.349 54.425 52.037 0.066 0.000 0.639 123 A CB -1.102 17.898 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 0.116 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 0.067 0.000 1.053 124 V CA 2.110 64.464 62.300 0.090 0.000 1.027 124 V CB -0.952 30.925 31.823 0.090 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 0.043 0.000 2.079 125 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 125 L C 2.133 179.032 176.870 0.049 0.000 1.081 125 L CA 1.953 56.765 54.840 -0.046 0.000 0.752 125 L CB -0.595 41.386 42.059 -0.130 0.000 0.896 125 L HN 0.227 nan 8.230 nan 0.000 0.433 126 F N -1.179 118.749 119.950 -0.037 0.000 2.031 126 F HA -0.222 4.305 4.527 -0.001 0.000 0.295 126 F C 2.562 178.434 175.800 0.121 0.000 1.133 126 F CA 2.011 60.021 58.000 0.017 0.000 1.188 126 F CB -0.897 38.119 39.000 0.027 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 0.311 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 0.100 0.000 1.059 127 V CA 2.276 64.717 62.300 0.235 0.000 1.051 127 V CB -1.163 30.696 31.823 0.060 0.000 0.658 127 V HN 0.445 nan 8.190 nan 0.000 0.455 128 G N -1.181 107.646 108.800 0.045 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 -0.041 0.000 1.126 128 G CA 0.711 45.804 45.100 -0.011 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 -0.047 0.000 2.275 129 A HA 0.518 4.838 4.320 -0.001 0.000 0.212 129 A C 1.684 179.265 177.584 -0.006 0.000 1.201 129 A CA 0.968 52.957 52.037 -0.079 0.000 0.843 129 A CB -0.299 18.614 19.000 -0.146 0.000 0.873 129 A HN 1.498 nan 8.150 nan 0.000 0.492 130 G N -1.138 107.674 108.800 0.020 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 0.752 175.648 174.900 -0.007 0.000 1.096 130 G CA 0.328 45.454 45.100 0.043 0.000 1.003 130 G HN 1.358 nan 8.290 nan 0.000 0.503 131 A N -1.190 121.569 122.820 -0.101 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 -0.734 0.000 1.157 131 A CA 1.681 53.346 52.037 -0.619 0.000 0.780 131 A CB -0.067 18.346 19.000 -0.980 0.000 0.828 131 A HN 0.786 nan 8.150 nan 0.000 0.476 132 F N -2.759 117.107 119.950 -0.139 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 -0.071 0.000 1.041 132 F CA 0.320 58.260 58.000 -0.100 0.000 1.184 132 F CB 0.347 39.302 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 0.121 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 0.047 0.000 1.151 133 G CA -0.077 45.059 45.100 0.060 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 60.720 61.300 0.013 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 5.642 126.866 121.223 0.003 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 -0.009 0.000 1.325 135 L CA 0.258 55.096 54.840 -0.003 0.000 1.170 135 L CB -1.266 40.794 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 69.106 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 0.048 0.000 1.154 137 P CA 0.689 63.802 63.100 0.021 0.000 0.885 137 P CB 0.106 31.808 31.700 0.002 0.000 0.785 138 L N -1.432 119.809 121.223 0.029 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 0.090 0.000 1.074 138 L CA 1.762 56.633 54.840 0.051 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 0.024 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 -0.077 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 -0.031 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 -0.059 0.000 0.629 140 A CB -1.343 17.652 19.000 -0.009 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 -0.051 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 56.456 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 -0.240 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 -0.288 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 -0.189 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 -0.088 0.000 0.993 147 I CA 2.059 63.318 61.300 -0.068 0.000 1.295 147 I CB -1.724 36.237 38.000 -0.065 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 -0.156 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 17.583 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 -0.331 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 -0.074 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 0.085 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 -0.008 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 0.210 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 2.302 178.191 175.900 -0.018 0.000 1.114 156 Y CA 0.517 58.605 58.100 -0.021 0.000 1.235 156 Y CB -0.335 38.101 38.460 -0.039 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 0.181 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 0.082 0.000 1.095 157 L CA 1.570 56.500 54.840 0.150 0.000 0.770 157 L CB -0.307 41.928 42.059 0.294 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 0.121 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 -0.095 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 -0.115 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 -0.179 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 -0.232 0.000 2.052 160 I HA -0.311 3.858 4.170 -0.001 0.000 0.235 160 I C 2.579 178.527 176.117 -0.282 0.000 1.046 160 I CA 1.299 62.374 61.300 -0.375 0.000 1.308 160 I CB -0.825 36.917 38.000 -0.430 0.000 1.031 160 I HN -0.062 nan 8.210 nan 0.000 0.395 161 V N 0.555 120.341 119.914 -0.215 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 -0.134 0.000 1.060 161 V CA 2.456 64.653 62.300 -0.171 0.000 1.030 161 V CB -1.179 30.517 31.823 -0.212 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 -0.129 0.000 2.440 162 S HA -0.200 4.270 4.470 -0.001 0.000 0.240 162 S C 1.445 176.007 174.600 -0.064 0.000 1.014 162 S CA 1.724 59.869 58.200 -0.092 0.000 0.980 162 S CB -0.256 62.892 63.200 -0.086 0.000 0.775 162 S HN 0.747 nan 8.310 nan 0.000 0.499 163 K N -1.397 118.978 120.400 -0.042 0.000 2.562 163 K HA 0.268 4.588 4.320 -0.001 0.000 0.201 163 K C -0.473 176.132 176.600 0.010 0.000 1.131 163 K CA 0.030 56.317 56.287 0.001 0.000 1.059 163 K CB 0.859 33.391 32.500 0.054 0.000 0.913 163 K HN 0.225 nan 8.250 nan 0.000 0.563 164 Y N -0.811 119.299 120.300 -0.316 0.000 2.648 164 Y HA 0.254 4.804 4.550 -0.001 0.000 0.270 164 Y C 0.984 176.739 175.900 -0.241 0.000 1.043 164 Y CA -0.383 57.446 58.100 -0.451 0.000 1.238 164 Y CB 1.740 39.503 38.460 -1.161 0.000 1.385 164 Y HN 0.104 nan 8.280 nan 0.000 0.569 165 G N -0.329 108.448 108.800 -0.037 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 -0.789 174.075 174.900 -0.060 0.000 1.097 165 G CA -0.485 44.619 45.100 0.007 0.000 0.795 165 G HN -0.090 nan 8.290 nan 0.000 0.670 166 I N -0.104 120.416 120.570 -0.083 0.000 3.170 166 I HA 0.625 4.795 4.170 -0.001 0.000 0.312 166 I C 1.278 177.337 176.117 -0.096 0.000 1.085 166 I CA -0.274 60.968 61.300 -0.098 0.000 0.999 166 I CB 1.522 39.446 38.000 -0.126 0.000 1.233 166 I HN 1.028 nan 8.210 nan 0.000 0.467 167 G N 1.974 110.727 108.800 -0.078 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 -0.090 174.755 174.900 -0.092 0.000 1.301 167 G CA 0.468 45.524 45.100 -0.073 0.000 0.974 167 G HN 0.924 nan 8.290 nan 0.000 0.547 168 S N -1.102 114.522 115.700 -0.125 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 58.514 58.200 -0.162 0.000 0.905 168 S CB 1.296 64.438 63.200 -0.097 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 -0.773 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 1.455 121.872 120.570 -0.255 0.000 2.064 170 I HA -0.249 3.921 4.170 -0.001 0.000 0.234 170 I C 3.123 179.178 176.117 -0.103 0.000 1.019 170 I CA 1.641 62.922 61.300 -0.031 0.000 1.301 170 I CB -1.270 36.723 38.000 -0.012 0.000 1.017 170 I HN 0.265 nan 8.210 nan 0.000 0.392 171 G N 1.201 109.929 108.800 -0.119 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 1.640 176.463 174.900 -0.128 0.000 1.189 171 G CA 1.513 46.553 45.100 -0.100 0.000 0.777 171 G HN 0.450 nan 8.290 nan 0.000 0.602 172 L N -0.533 120.549 121.223 -0.235 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 56.944 54.840 -0.276 0.000 0.788 172 L CB -0.648 41.128 42.059 -0.472 0.000 0.892 172 L HN 0.351 nan 8.230 nan 0.000 0.434 173 F N 0.103 119.865 119.950 -0.313 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 -0.312 0.000 1.089 173 F CA 1.939 59.646 58.000 -0.489 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 0.010 120.604 120.570 0.039 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 62.673 61.300 0.019 0.000 1.324 174 I CB -1.030 36.965 38.000 -0.008 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 -0.009 0.000 1.940 175 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 175 A C 2.568 180.173 177.584 0.036 0.000 1.176 175 A CA 1.979 54.021 52.037 0.009 0.000 0.631 175 A CB -0.813 18.185 19.000 -0.004 0.000 0.814 175 A HN 0.483 nan 8.150 nan 0.000 0.446 176 A N -0.368 122.452 122.820 -0.001 0.000 1.851 176 A HA 0.055 4.375 4.320 -0.001 0.000 0.216 176 A C 2.475 180.242 177.584 0.305 0.000 1.195 176 A CA 2.219 54.309 52.037 0.088 0.000 0.622 176 A CB -1.563 17.282 19.000 -0.258 0.000 0.831 176 A HN 0.769 nan 8.150 nan 0.000 0.444 177 G N -0.550 108.387 108.800 0.227 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 1.549 176.547 174.900 0.163 0.000 1.200 177 G CA 1.637 46.902 45.100 0.276 0.000 0.782 177 G HN 0.377 nan 8.290 nan 0.000 0.554 178 V N 1.215 121.192 119.914 0.105 0.000 2.231 178 V HA -0.257 3.863 4.120 -0.001 0.000 0.248 178 V C 3.125 179.259 176.094 0.068 0.000 1.054 178 V CA 2.448 64.790 62.300 0.069 0.000 1.015 178 V CB -1.064 30.785 31.823 0.044 0.000 0.638 178 V HN 0.391 nan 8.190 nan 0.000 0.444 179 S N -0.852 114.883 115.700 0.058 0.000 2.369 179 S HA -0.390 4.080 4.470 -0.001 0.000 0.225 179 S C 1.998 176.601 174.600 0.005 0.000 1.043 179 S CA 2.314 60.515 58.200 0.002 0.000 1.074 179 S CB -0.488 62.690 63.200 -0.038 0.000 0.962 179 S HN 0.709 nan 8.310 nan 0.000 0.433 180 Q N 0.418 120.231 119.800 0.021 0.000 2.014 180 Q HA -0.180 4.160 4.340 -0.001 0.000 0.207 180 Q C 2.072 178.102 176.000 0.050 0.000 0.993 180 Q CA 2.068 57.854 55.803 -0.028 0.000 0.850 180 Q CB -0.584 28.077 28.738 -0.128 0.000 0.916 180 Q HN 0.505 nan 8.270 nan 0.000 0.417 181 T N 1.439 116.032 114.554 0.065 0.000 2.751 181 T HA -0.209 4.141 4.350 -0.001 0.000 0.268 181 T C 1.730 176.482 174.700 0.087 0.000 1.045 181 T CA 1.611 63.754 62.100 0.072 0.000 1.142 181 T CB -0.198 68.713 68.868 0.072 0.000 0.851 181 T HN 0.297 nan 8.240 nan 0.000 0.474 182 I N -0.683 119.954 120.570 0.112 0.000 2.188 182 I HA -0.006 4.163 4.170 -0.001 0.000 0.237 182 I C 1.977 178.211 176.117 0.194 0.000 1.073 182 I CA 1.164 62.548 61.300 0.140 0.000 1.359 182 I CB -0.376 37.727 38.000 0.172 0.000 1.083 182 I HN 0.175 nan 8.210 nan 0.000 0.412 183 F N 0.407 120.331 119.950 -0.043 0.000 2.236 183 F HA -0.255 4.272 4.527 -0.001 0.000 0.302 183 F C 2.385 178.152 175.800 -0.056 0.000 1.073 183 F CA 0.834 58.800 58.000 -0.056 0.000 1.336 183 F CB -0.109 38.861 39.000 -0.049 0.000 1.040 183 F HN -0.100 nan 8.300 nan 0.000 0.507 184 V N -0.890 119.097 119.914 0.121 0.000 2.426 184 V HA -0.099 4.020 4.120 -0.001 0.000 0.242 184 V C 2.587 178.691 176.094 0.017 0.000 1.036 184 V CA 1.734 64.062 62.300 0.046 0.000 1.044 184 V CB -0.971 30.871 31.823 0.031 0.000 0.688 184 V HN 0.388 nan 8.190 nan 0.000 0.462 185 G N -0.290 108.540 108.800 0.050 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 0.106 0.000 1.141 185 G CA 1.259 46.413 45.100 0.090 0.000 0.763 185 G HN 0.600 nan 8.290 nan 0.000 0.554 186 A N -0.254 122.572 122.820 0.010 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 52.914 52.037 -0.095 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 -1.567 119.451 121.223 -0.342 0.000 2.749 187 L HA 0.272 4.612 4.340 -0.001 0.000 0.242 187 L C 1.811 178.610 176.870 -0.118 0.000 1.103 187 L CA 0.045 54.597 54.840 -0.481 0.000 0.906 187 L CB -0.246 41.553 42.059 -0.433 0.000 1.228 187 L HN 0.385 nan 8.230 nan 0.000 0.517 188 G N 1.356 110.141 108.800 -0.024 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 0.174 0.000 1.448 188 G CA -0.210 44.939 45.100 0.083 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 1.167 178.542 177.300 0.125 0.000 1.171 189 P CA 1.167 64.333 63.100 0.110 0.000 0.925 189 P CB 0.018 31.749 31.700 0.051 0.000 0.760 190 E N 0.267 120.496 120.200 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 0.049 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 -0.062 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 2.628 178.534 175.900 0.009 0.000 1.129 192 Y CA 1.050 59.184 58.100 0.057 0.000 1.161 192 Y CB -0.424 38.053 38.460 0.029 0.000 0.997 192 Y HN 0.468 nan 8.280 nan 0.000 0.522 193 L N -0.810 120.365 121.223 -0.080 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 0.079 0.000 1.079 193 L CA 1.846 56.581 54.840 -0.174 0.000 0.758 193 L CB -0.740 40.941 42.059 -0.630 0.000 0.891 193 L HN 0.330 nan 8.230 nan 0.000 0.433 194 W N -0.270 121.095 121.300 0.109 0.000 2.418 194 W HA -0.129 4.531 4.660 -0.001 0.000 0.319 194 W C 2.548 179.062 176.519 -0.008 0.000 1.183 194 W CA 0.355 57.721 57.345 0.035 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 1.748 178.212 176.600 -0.227 0.000 1.046 195 K CA 2.050 58.261 56.287 -0.126 0.000 0.929 195 K CB -0.547 31.902 32.500 -0.084 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 0.015 0.000 2.147 196 F HA -0.107 4.419 4.527 -0.001 0.000 0.291 196 F C 1.814 177.637 175.800 0.040 0.000 1.093 196 F CA 0.703 58.742 58.000 0.066 0.000 1.263 196 F CB -0.330 38.752 39.000 0.137 0.000 1.036 196 F HN -0.166 nan 8.300 nan 0.000 0.481 197 L N 1.610 122.866 121.223 0.055 0.000 2.013 197 L HA -0.287 4.052 4.340 -0.001 0.000 0.212 197 L C 2.428 179.215 176.870 -0.138 0.000 1.073 197 L CA 2.005 56.831 54.840 -0.024 0.000 0.753 197 L CB -1.783 40.447 42.059 0.285 0.000 0.890 197 L HN 0.422 nan 8.230 nan 0.000 0.432 198 N N -1.046 117.607 118.700 -0.078 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 -0.195 0.000 1.030 198 N CA 1.652 54.629 53.050 -0.121 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 -0.277 0.000 2.419 199 S HA -0.021 4.449 4.470 -0.001 0.000 0.235 199 S C 2.052 176.489 174.600 -0.271 0.000 1.019 199 S CA 0.478 58.515 58.200 -0.272 0.000 0.982 199 S CB -0.189 62.840 63.200 -0.285 0.000 0.789 199 S HN 0.374 nan 8.310 nan 0.000 0.490 200 L N 0.398 121.391 121.223 -0.383 0.000 2.044 200 L HA 0.013 4.352 4.340 -0.001 0.000 0.205 200 L C 2.245 179.011 176.870 -0.174 0.000 1.075 200 L CA 1.179 55.829 54.840 -0.318 0.000 0.747 200 L CB -0.346 41.479 42.059 -0.390 0.000 0.903 200 L HN 0.373 nan 8.230 nan 0.000 0.435 201 I N -0.603 119.876 120.570 -0.152 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 -0.087 0.000 1.075 201 I CA 1.153 62.393 61.300 -0.100 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 0.838 120.579 119.800 -0.097 0.000 2.248 202 Q HA -0.160 4.180 4.340 -0.001 0.000 0.208 202 Q C 1.421 177.384 176.000 -0.061 0.000 0.984 202 Q CA 1.636 57.394 55.803 -0.076 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 -1.273 107.484 108.800 -0.071 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 0.077 174.953 174.900 -0.039 0.000 0.993 203 G CA 0.265 45.334 45.100 -0.051 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 -0.047 0.000 2.666 204 V HA 0.571 4.691 4.120 -0.001 0.000 0.306 204 V C -1.780 174.307 176.094 -0.011 0.000 1.156 204 V CA -1.969 60.321 62.300 -0.018 0.000 1.274 204 V CB 0.758 32.579 31.823 -0.003 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 -0.145 177.210 177.300 0.093 0.000 1.079 205 P CA 1.141 64.226 63.100 -0.025 0.000 0.839 205 P CB -0.163 31.548 31.700 0.018 0.000 0.750 206 N N 3.694 122.489 118.700 0.158 0.000 2.462 206 N HA 0.118 4.857 4.740 -0.001 0.000 0.242 206 N C 0.882 176.640 175.510 0.414 0.000 1.010 206 N CA -0.244 52.991 53.050 0.308 0.000 0.939 206 N CB 0.330 39.119 38.487 0.502 0.000 1.127 206 N HN 0.305 nan 8.380 nan 0.000 0.509 207 I N 2.583 123.311 120.570 0.264 0.000 3.083 207 I HA -0.101 4.069 4.170 -0.001 0.000 0.273 207 I C 1.267 177.447 176.117 0.104 0.000 1.297 207 I CA 0.923 62.336 61.300 0.190 0.000 1.452 207 I CB 0.300 38.360 38.000 0.100 0.000 1.078 207 I HN 0.576 nan 8.210 nan 0.000 0.484 208 E N -0.720 119.542 120.200 0.102 0.000 2.478 208 E HA -0.115 4.235 4.350 -0.001 0.000 0.194 208 E C 1.191 177.722 176.600 -0.116 0.000 1.045 208 E CA 0.408 56.778 56.400 -0.049 0.000 0.868 208 E CB 0.255 29.886 29.700 -0.115 0.000 0.885 208 E HN 0.571 nan 8.360 nan 0.000 0.505 209 Y N -0.450 119.947 120.300 0.162 0.000 2.476 209 Y HA 0.092 4.642 4.550 -0.001 0.000 0.283 209 Y C 1.958 177.896 175.900 0.063 0.000 1.109 209 Y CA 0.408 58.655 58.100 0.244 0.000 1.246 209 Y CB 0.424 39.118 38.460 0.390 0.000 1.068 209 Y HN 0.077 nan 8.280 nan 0.000 0.552 210 I N -1.042 119.553 120.570 0.042 0.000 3.265 210 I HA 0.050 4.220 4.170 -0.001 0.000 0.282 210 I C 2.169 178.112 176.117 -0.291 0.000 1.207 210 I CA 0.805 61.903 61.300 -0.337 0.000 1.449 210 I CB -0.179 37.219 38.000 -1.004 0.000 1.121 210 I HN 0.117 nan 8.210 nan 0.000 0.442 211 A N 3.486 126.179 122.820 -0.212 0.000 1.862 211 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 211 A C 0.116 177.561 177.584 -0.231 0.000 1.251 211 A CA 2.585 54.507 52.037 -0.192 0.000 0.673 211 A CB -2.536 16.376 19.000 -0.147 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 1.582 178.721 177.300 -0.269 0.000 1.150 212 P CA 1.710 64.618 63.100 -0.321 0.000 0.841 212 P CB -0.250 31.128 31.700 -0.536 0.000 0.784 213 I N -0.823 119.575 120.570 -0.287 0.000 2.252 213 I HA -0.197 3.973 4.170 -0.001 0.000 0.245 213 I C 2.604 178.617 176.117 -0.172 0.000 1.102 213 I CA 1.114 62.285 61.300 -0.214 0.000 1.385 213 I CB -0.331 37.538 38.000 -0.219 0.000 1.064 213 I HN -0.148 nan 8.210 nan 0.000 0.414 214 I N 0.281 120.745 120.570 -0.177 0.000 2.133 214 I HA -0.195 3.974 4.170 -0.001 0.000 0.238 214 I C 2.749 178.804 176.117 -0.103 0.000 1.074 214 I CA 1.499 62.718 61.300 -0.134 0.000 1.342 214 I CB -1.400 36.521 38.000 -0.132 0.000 1.053 214 I HN 0.231 nan 8.210 nan 0.000 0.404 215 G N 0.994 109.727 108.800 -0.111 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 -0.070 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 -0.080 0.000 2.777 216 T HA 0.013 4.363 4.350 -0.001 0.000 0.266 216 T C 2.402 177.104 174.700 0.002 0.000 1.040 216 T CA 1.033 63.107 62.100 -0.044 0.000 1.141 216 T CB -0.116 68.718 68.868 -0.057 0.000 0.868 216 T HN 0.324 nan 8.240 nan 0.000 0.444 217 I N 0.839 121.392 120.570 -0.029 0.000 2.113 217 I HA -0.153 4.016 4.170 -0.001 0.000 0.238 217 I C 2.305 178.463 176.117 0.068 0.000 1.070 217 I CA 1.388 62.690 61.300 0.004 0.000 1.332 217 I CB -0.560 37.416 38.000 -0.040 0.000 1.044 217 I HN 0.184 nan 8.210 nan 0.000 0.402 218 I N 0.454 121.033 120.570 0.015 0.000 2.087 218 I HA -0.337 3.832 4.170 -0.001 0.000 0.240 218 I C 2.611 178.741 176.117 0.021 0.000 1.054 218 I CA 1.656 62.962 61.300 0.009 0.000 1.311 218 I CB -0.645 37.341 38.000 -0.023 0.000 1.024 218 I HN 0.051 nan 8.210 nan 0.000 0.402 219 V N 0.693 120.614 119.914 0.011 0.000 2.282 219 V HA -0.344 3.775 4.120 -0.001 0.000 0.249 219 V C 2.277 178.391 176.094 0.032 0.000 1.057 219 V CA 2.361 64.659 62.300 -0.004 0.000 1.032 219 V CB -0.855 30.955 31.823 -0.022 0.000 0.645 219 V HN 0.387 nan 8.190 nan 0.000 0.447 220 F N 0.378 120.299 119.950 -0.049 0.000 2.069 220 F HA -0.220 4.306 4.527 -0.001 0.000 0.298 220 F C 2.125 177.912 175.800 -0.022 0.000 1.113 220 F CA 1.880 59.860 58.000 -0.033 0.000 1.214 220 F CB -0.270 38.715 39.000 -0.026 0.000 0.978 220 F HN 0.022 nan 8.300 nan 0.000 0.474 221 L N -0.378 120.947 121.223 0.169 0.000 2.042 221 L HA -0.272 4.068 4.340 -0.001 0.000 0.210 221 L C 2.622 179.483 176.870 -0.016 0.000 1.076 221 L CA 1.818 56.703 54.840 0.076 0.000 0.749 221 L CB -0.707 41.417 42.059 0.109 0.000 0.893 221 L HN 0.375 nan 8.230 nan 0.000 0.432 222 M N -0.247 119.333 119.600 -0.033 0.000 2.064 222 M HA -0.160 4.319 4.480 -0.001 0.000 0.260 222 M C 2.234 178.495 176.300 -0.064 0.000 1.073 222 M CA 1.717 56.984 55.300 -0.055 0.000 1.124 222 M CB -0.010 32.542 32.600 -0.079 0.000 1.326 222 M HN -0.006 nan 8.290 nan 0.000 0.410 223 V N 0.298 120.141 119.914 -0.118 0.000 2.568 223 V HA -0.222 3.898 4.120 -0.001 0.000 0.253 223 V C 2.256 178.237 176.094 -0.187 0.000 1.072 223 V CA 1.395 63.609 62.300 -0.144 0.000 1.084 223 V CB -0.730 31.000 31.823 -0.155 0.000 0.676 223 V HN 0.444 nan 8.190 nan 0.000 0.469 224 V N -1.280 118.463 119.914 -0.284 0.000 2.407 224 V HA -0.208 3.912 4.120 -0.001 0.000 0.245 224 V C 2.143 178.140 176.094 -0.161 0.000 1.041 224 V CA 1.682 63.777 62.300 -0.341 0.000 1.040 224 V CB -0.843 30.639 31.823 -0.569 0.000 0.671 224 V HN 0.599 nan 8.190 nan 0.000 0.455 225 Y N 1.826 122.019 120.300 -0.179 0.000 2.271 225 Y HA -0.384 4.166 4.550 -0.001 0.000 0.284 225 Y C 2.261 178.105 175.900 -0.094 0.000 1.189 225 Y CA 1.614 59.645 58.100 -0.114 0.000 1.229 225 Y CB -0.295 38.113 38.460 -0.086 0.000 0.973 225 Y HN 0.195 nan 8.280 nan 0.000 0.537 226 A N 0.155 122.971 122.820 -0.006 0.000 1.897 226 A HA -0.134 4.186 4.320 -0.001 0.000 0.215 226 A C 1.662 179.181 177.584 -0.108 0.000 1.181 226 A CA 1.397 53.423 52.037 -0.019 0.000 0.620 226 A CB -0.498 18.523 19.000 0.035 0.000 0.821 226 A HN 0.592 nan 8.150 nan 0.000 0.443 227 E N -0.136 119.964 120.200 -0.167 0.000 2.330 227 E HA 0.091 4.440 4.350 -0.001 0.000 0.210 227 E C 0.986 177.421 176.600 -0.275 0.000 1.256 227 E CA 0.147 56.404 56.400 -0.238 0.000 1.346 227 E CB -0.412 29.071 29.700 -0.362 0.000 1.308 227 E HN 0.854 nan 8.360 nan 0.000 0.441 228 C N -2.113 117.034 119.300 -0.255 0.000 2.503 228 C HA 0.298 4.757 4.460 -0.001 0.000 0.344 228 C C 1.477 176.347 174.990 -0.200 0.000 1.610 228 C CA -0.480 58.384 59.018 -0.256 0.000 2.351 228 C CB -0.418 27.104 27.740 -0.364 0.000 2.044 228 C HN 0.210 nan 8.230 nan 0.000 0.680 229 M N 1.572 121.039 119.600 -0.222 0.000 1.898 229 M HA 0.099 4.578 4.480 -0.001 0.000 0.187 229 M C 0.327 176.574 176.300 -0.088 0.000 1.235 229 M CA 1.501 56.714 55.300 -0.145 0.000 0.836 229 M CB -0.109 32.417 32.600 -0.122 0.000 1.128 229 M HN 0.710 nan 8.290 nan 0.000 0.320 230 R N -0.591 119.871 120.500 -0.063 0.000 6.824 230 R HA 0.050 4.389 4.340 -0.001 0.000 0.243 230 R C -1.168 175.109 176.300 -0.038 0.000 0.881 230 R CA -0.467 55.609 56.100 -0.041 0.000 1.705 230 R CB 0.701 30.985 30.300 -0.026 0.000 1.161 230 R HN 0.841 nan 8.270 nan 0.000 0.845 231 R N 1.948 122.425 120.500 -0.038 0.000 3.313 231 R HA 0.262 4.602 4.340 -0.001 0.000 0.183 231 R C -0.421 175.866 176.300 -0.021 0.000 0.873 231 R CA 0.649 56.725 56.100 -0.039 0.000 1.253 231 R CB -0.020 30.247 30.300 -0.054 0.000 0.675 231 R HN 0.765 nan 8.270 nan 0.000 0.479 232 R N -0.754 119.739 120.500 -0.012 0.000 2.767 232 R HA 0.196 4.536 4.340 -0.001 0.000 0.273 232 R C -1.579 174.730 176.300 0.016 0.000 0.714 232 R CA -0.189 55.916 56.100 0.008 0.000 0.861 232 R CB -1.813 28.487 30.300 0.000 0.000 1.527 232 R HN 0.540 nan 8.270 nan 0.000 0.369 233 I N 0.987 121.577 120.570 0.033 0.000 2.119 233 I HA 0.423 4.592 4.170 -0.001 0.000 0.317 233 I C -0.121 176.033 176.117 0.062 0.000 2.534 233 I CA 0.495 61.819 61.300 0.040 0.000 0.960 233 I CB 1.502 39.534 38.000 0.053 0.000 1.954 233 I HN 1.077 nan 8.210 nan 0.000 0.651 234 V N 2.589 122.521 119.914 0.030 0.000 0.691 234 V HA -0.162 3.958 4.120 -0.001 0.000 0.092 234 V C -0.033 176.071 176.094 0.017 0.000 0.772 234 V CA 0.594 62.900 62.300 0.011 0.000 3.097 234 V CB -2.099 29.711 31.823 -0.021 0.000 0.184 234 V HN 1.748 nan 8.190 nan 0.000 0.071 235 V N -0.354 119.568 119.914 0.013 0.000 3.105 235 V HA 0.860 4.980 4.120 -0.001 0.000 0.311 235 V C -0.459 175.625 176.094 -0.018 0.000 1.282 235 V CA 0.094 62.379 62.300 -0.025 0.000 1.065 235 V CB 2.204 34.022 31.823 -0.009 0.000 1.136 235 V HN 1.084 nan 8.190 nan 0.000 0.469 236 N N -0.296 118.378 118.700 -0.043 0.000 3.184 236 N HA 0.677 5.417 4.740 -0.001 0.000 0.353 236 N C -1.671 173.918 175.510 0.131 0.000 1.441 236 N CA -0.060 53.002 53.050 0.020 0.000 0.723 236 N CB 1.262 39.734 38.487 -0.024 0.000 1.547 236 N HN 0.821 nan 8.380 nan 0.000 0.624 237 Y N -1.143 119.141 120.300 -0.028 0.000 2.810 237 Y HA 0.521 5.070 4.550 -0.001 0.000 0.355 237 Y C -1.976 173.930 175.900 0.010 0.000 1.211 237 Y CA -0.393 57.703 58.100 -0.007 0.000 1.112 237 Y CB 0.367 38.829 38.460 0.003 0.000 1.383 237 Y HN 0.875 nan 8.280 nan 0.000 0.458 238 A N 2.891 125.221 122.820 -0.817 0.000 2.215 238 A HA 0.520 4.839 4.320 -0.001 0.000 0.340 238 A C -1.854 175.456 177.584 -0.456 0.000 0.732 238 A CA -0.416 51.382 52.037 -0.400 0.000 0.553 238 A CB -0.104 18.875 19.000 -0.034 0.000 1.572 238 A HN 0.788 nan 8.150 nan 0.000 0.359 239 K N -0.421 119.834 120.400 -0.242 0.000 1.707 239 K HA 0.795 5.115 4.320 -0.001 0.000 0.288 239 K C -0.300 176.274 176.600 -0.043 0.000 0.837 239 K CA -0.643 55.558 56.287 -0.143 0.000 0.495 239 K CB 0.455 32.870 32.500 -0.141 0.000 2.907 239 K HN 0.885 nan 8.250 nan 0.000 1.026 240 R N 0.436 120.926 120.500 -0.016 0.000 3.854 240 R HA -0.128 4.212 4.340 -0.001 0.000 0.352 240 R C -0.961 175.336 176.300 -0.005 0.000 1.156 240 R CA 0.879 56.974 56.100 -0.009 0.000 0.917 240 R CB -3.108 27.180 30.300 -0.020 0.000 1.471 240 R HN 0.672 nan 8.270 nan 0.000 0.521 241 Q N 0.402 120.231 119.800 0.047 0.000 2.379 241 Q HA 0.053 4.392 4.340 -0.001 0.000 0.320 241 Q C 0.815 176.844 176.000 0.048 0.000 1.153 241 Q CA 1.437 57.328 55.803 0.147 0.000 0.993 241 Q CB 0.383 29.272 28.738 0.252 0.000 1.265 241 Q HN 0.486 nan 8.270 nan 0.000 0.423 242 Q N -0.070 119.698 119.800 -0.053 0.000 1.291 242 Q HA -0.008 4.331 4.340 -0.001 0.000 0.122 242 Q C 1.213 177.019 176.000 -0.324 0.000 0.633 242 Q CA 0.503 56.244 55.803 -0.104 0.000 0.586 242 Q CB -0.899 27.777 28.738 -0.104 0.000 1.020 242 Q HN 0.898 nan 8.270 nan 0.000 0.321 243 G N 1.719 109.892 108.800 -1.045 0.000 2.873 243 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.214 243 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.214 243 G C 0.561 175.294 174.900 -0.278 0.000 1.129 243 G CA 1.343 45.821 45.100 -1.036 0.000 0.725 243 G HN 0.455 nan 8.290 nan 0.000 0.591 244 R N -2.752 117.750 120.500 0.004 0.000 2.911 244 R HA -0.092 4.248 4.340 -0.001 0.000 0.496 244 R C 0.426 176.887 176.300 0.269 0.000 0.676 244 R CA 0.781 56.962 56.100 0.135 0.000 1.292 244 R CB -1.403 28.928 30.300 0.053 0.000 2.027 244 R HN 0.451 nan 8.270 nan 0.000 0.411 245 R N 0.602 121.437 120.500 0.557 0.000 3.090 245 R HA 0.167 4.507 4.340 -0.001 0.000 0.264 245 R C 0.215 176.501 176.300 -0.024 0.000 1.380 245 R CA 0.431 56.656 56.100 0.208 0.000 0.952 245 R CB 0.572 30.893 30.300 0.034 0.000 1.428 245 R HN 0.109 nan 8.270 nan 0.000 0.371 246 V N 4.461 124.438 119.914 0.105 0.000 0.690 246 V HA -0.444 3.676 4.120 -0.001 0.000 0.092 246 V C -0.383 175.858 176.094 0.245 0.000 0.782 246 V CA 2.570 64.896 62.300 0.043 0.000 3.099 246 V CB -0.694 31.052 31.823 -0.129 0.000 0.190 246 V HN 1.151 nan 8.190 nan 0.000 0.089 247 Y N -2.656 117.624 120.300 -0.032 0.000 4.937 247 Y HA -0.054 4.496 4.550 -0.001 0.000 0.258 247 Y C 1.173 177.038 175.900 -0.057 0.000 0.981 247 Y CA 1.222 59.297 58.100 -0.042 0.000 2.022 247 Y CB -2.306 36.132 38.460 -0.037 0.000 1.470 247 Y HN 1.406 nan 8.280 nan 0.000 0.663 248 A N 1.281 124.119 122.820 0.031 0.000 1.915 248 A HA 0.132 4.451 4.320 -0.001 0.000 0.220 248 A C 1.727 179.265 177.584 -0.076 0.000 1.198 248 A CA 2.496 54.522 52.037 -0.019 0.000 0.647 248 A CB -0.986 17.994 19.000 -0.034 0.000 0.825 248 A HN 2.075 nan 8.150 nan 0.000 0.456 249 A N -3.526 119.249 122.820 -0.075 0.000 2.435 249 A HA -0.041 4.279 4.320 -0.001 0.000 0.686 249 A C 0.266 177.724 177.584 -0.210 0.000 0.138 249 A CA 1.083 53.050 52.037 -0.117 0.000 0.024 249 A CB -1.292 17.642 19.000 -0.109 0.000 3.974 249 A HN 0.742 nan 8.150 nan 0.000 0.548 250 Q N 0.233 119.935 119.800 -0.163 0.000 2.170 250 Q HA 0.524 4.864 4.340 -0.001 0.000 0.165 250 Q C -0.033 175.908 176.000 -0.098 0.000 0.599 250 Q CA 0.484 56.199 55.803 -0.146 0.000 0.844 250 Q CB 0.678 29.394 28.738 -0.037 0.000 1.139 250 Q HN 2.549 nan 8.270 nan 0.000 0.388 251 S N -0.243 115.391 115.700 -0.111 0.000 3.177 251 S HA -0.062 4.408 4.470 -0.001 0.000 0.206 251 S C -0.447 173.957 174.600 -0.327 0.000 0.496 251 S CA -0.056 58.052 58.200 -0.154 0.000 0.766 251 S CB -0.621 62.517 63.200 -0.103 0.000 0.886 251 S HN 0.278 nan 8.310 nan 0.000 0.687 252 T N 1.724 116.133 114.554 -0.242 0.000 2.589 252 T HA 0.490 4.840 4.350 -0.001 0.000 0.342 252 T C 0.479 174.883 174.700 -0.494 0.000 1.044 252 T CA 1.587 63.544 62.100 -0.239 0.000 1.020 252 T CB -0.053 68.761 68.868 -0.090 0.000 1.070 252 T HN 0.854 nan 8.240 nan 0.000 0.524 253 H N -1.233 117.835 119.070 -0.003 0.000 4.229 253 H HA 0.834 5.389 4.556 -0.001 0.000 0.422 253 H C -0.274 175.049 175.328 -0.007 0.000 1.416 253 H CA -0.657 55.390 56.048 -0.001 0.000 0.985 253 H CB 0.601 30.364 29.762 0.001 0.000 1.019 253 H HN 0.487 nan 8.280 nan 0.000 0.780 254 L N -1.709 119.612 121.223 0.162 0.000 2.733 254 L HA 0.198 4.538 4.340 -0.001 0.000 0.296 254 L C -2.181 174.718 176.870 0.047 0.000 0.801 254 L CA -1.475 53.407 54.840 0.068 0.000 1.111 254 L CB 0.777 42.858 42.059 0.038 0.000 1.668 254 L HN 0.398 nan 8.230 nan 0.000 0.339 255 P HA 0.228 nan 4.420 nan 0.000 0.207 255 P C 0.545 177.853 177.300 0.013 0.000 1.109 255 P CA 0.616 63.725 63.100 0.015 0.000 0.736 255 P CB 0.875 32.575 31.700 0.001 0.000 0.912 256 L N -5.944 115.287 121.223 0.014 0.000 1.978 256 L HA 0.523 4.862 4.340 -0.001 0.000 0.210 256 L C 0.663 177.565 176.870 0.054 0.000 1.184 256 L CA -0.313 54.538 54.840 0.019 0.000 1.208 256 L CB 0.349 42.407 42.059 -0.001 0.000 2.497 256 L HN 0.190 nan 8.230 nan 0.000 0.519 257 K N -0.408 120.014 120.400 0.036 0.000 7.011 257 K HA 0.224 4.543 4.320 -0.001 0.000 0.725 257 K C -1.973 174.638 176.600 0.018 0.000 1.153 257 K CA 0.094 56.405 56.287 0.039 0.000 1.042 257 K CB -0.187 32.382 32.500 0.116 0.000 1.777 257 K HN 0.195 nan 8.250 nan 0.000 0.922 258 V N 1.660 121.593 119.914 0.031 0.000 2.851 258 V HA 0.593 4.712 4.120 -0.001 0.000 0.290 258 V C -1.165 174.980 176.094 0.085 0.000 1.330 258 V CA 0.761 63.085 62.300 0.040 0.000 0.944 258 V CB 0.640 32.474 31.823 0.017 0.000 1.090 258 V HN 1.753 nan 8.190 nan 0.000 0.436 259 V N 4.392 124.377 119.914 0.120 0.000 3.155 259 V HA 0.146 4.266 4.120 -0.001 0.000 0.461 259 V C -0.304 175.951 176.094 0.269 0.000 0.731 259 V CA 1.175 63.580 62.300 0.176 0.000 1.911 259 V CB -1.255 30.667 31.823 0.166 0.000 2.346 259 V HN 2.802 nan 8.190 nan 0.000 0.472 260 Y N -0.360 119.972 120.300 0.053 0.000 2.740 260 Y HA -0.318 4.231 4.550 -0.001 0.000 0.469 260 Y C 1.572 177.476 175.900 0.007 0.000 1.313 260 Y CA 3.327 61.448 58.100 0.035 0.000 2.419 260 Y CB -1.941 36.553 38.460 0.058 0.000 1.145 260 Y HN 1.636 nan 8.280 nan 0.000 0.573 261 V N 1.142 121.179 119.914 0.206 0.000 2.232 261 V HA -0.465 3.655 4.120 -0.001 0.000 0.254 261 V C 1.896 177.916 176.094 -0.124 0.000 1.058 261 V CA 2.906 65.259 62.300 0.088 0.000 1.048 261 V CB -1.271 30.623 31.823 0.119 0.000 0.668 261 V HN 0.623 nan 8.190 nan 0.000 0.462 262 S N 0.350 116.002 115.700 -0.080 0.000 2.776 262 S HA -0.145 4.325 4.470 -0.001 0.000 0.242 262 S C 1.548 176.009 174.600 -0.232 0.000 0.977 262 S CA 0.785 58.905 58.200 -0.133 0.000 0.985 262 S CB -0.908 62.279 63.200 -0.021 0.000 0.782 262 S HN 0.654 nan 8.310 nan 0.000 0.542 263 N N 2.584 121.078 118.700 -0.343 0.000 2.048 263 N HA -0.056 4.683 4.740 -0.001 0.000 0.193 263 N C 1.450 176.711 175.510 -0.414 0.000 1.061 263 N CA 1.374 54.174 53.050 -0.415 0.000 0.849 263 N CB -0.515 37.549 38.487 -0.705 0.000 1.044 263 N HN 0.290 nan 8.380 nan 0.000 0.429 264 I N 1.427 121.683 120.570 -0.524 0.000 2.264 264 I HA -0.132 4.038 4.170 -0.001 0.000 0.248 264 I C -1.055 174.729 176.117 -0.555 0.000 1.111 264 I CA 0.983 61.953 61.300 -0.549 0.000 1.382 264 I CB -0.933 36.611 38.000 -0.761 0.000 1.060 264 I HN 0.290 nan 8.210 nan 0.000 0.418 265 P HA -0.175 nan 4.420 nan 0.000 0.211 265 P C 2.164 179.276 177.300 -0.314 0.000 1.179 265 P CA 1.314 64.183 63.100 -0.386 0.000 0.910 265 P CB -0.034 31.493 31.700 -0.287 0.000 0.785 266 V N -0.408 119.348 119.914 -0.262 0.000 2.490 266 V HA -0.213 3.907 4.120 -0.001 0.000 0.250 266 V C 2.149 178.078 176.094 -0.276 0.000 1.061 266 V CA 1.486 63.645 62.300 -0.236 0.000 1.064 266 V CB -1.097 30.619 31.823 -0.179 0.000 0.670 266 V HN 0.034 nan 8.190 nan 0.000 0.461 267 I N -0.737 119.663 120.570 -0.282 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 -0.298 0.000 1.133 267 I CA 1.538 62.686 61.300 -0.253 0.000 1.413 267 I CB -0.205 37.656 38.000 -0.233 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 2.819 179.203 176.870 -0.809 0.000 1.086 268 L CA 0.825 55.274 54.840 -0.652 0.000 0.778 268 L CB -0.597 40.918 42.059 -0.907 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 -0.680 0.000 1.845 269 A HA -0.211 4.108 4.320 -0.001 0.000 0.215 269 A C 2.541 179.969 177.584 -0.260 0.000 1.195 269 A CA 1.948 53.749 52.037 -0.394 0.000 0.616 269 A CB -0.933 17.920 19.000 -0.245 0.000 0.832 269 A HN 0.358 nan 8.150 nan 0.000 0.443 270 A N -0.293 122.335 122.820 -0.320 0.000 1.908 270 A HA 0.098 4.418 4.320 -0.001 0.000 0.218 270 A C 2.480 180.024 177.584 -0.066 0.000 1.181 270 A CA 2.336 54.212 52.037 -0.269 0.000 0.627 270 A CB -1.024 17.861 19.000 -0.190 0.000 0.818 270 A HN 1.174 nan 8.150 nan 0.000 0.445 271 A N -0.655 122.103 122.820 -0.102 0.000 2.015 271 A HA 0.023 4.342 4.320 -0.001 0.000 0.219 271 A C 2.108 179.747 177.584 0.092 0.000 1.163 271 A CA 1.346 53.365 52.037 -0.031 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 0.085 0.000 1.976 272 L HA -0.146 4.193 4.340 -0.001 0.000 0.209 272 L C 2.335 179.389 176.870 0.307 0.000 1.071 272 L CA 2.233 57.190 54.840 0.195 0.000 0.746 272 L CB -1.129 41.083 42.059 0.255 0.000 0.890 272 L HN 0.418 nan 8.230 nan 0.000 0.432 273 F N 0.639 120.622 119.950 0.054 0.000 2.184 273 F HA -0.240 4.286 4.527 -0.001 0.000 0.301 273 F C 2.691 178.570 175.800 0.131 0.000 1.076 273 F CA 1.158 59.208 58.000 0.083 0.000 1.295 273 F CB -1.387 37.671 39.000 0.096 0.000 1.026 273 F HN 0.200 nan 8.300 nan 0.000 0.494 274 A N 0.039 123.102 122.820 0.405 0.000 1.902 274 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 274 A C 2.058 180.003 177.584 0.601 0.000 1.181 274 A CA 1.856 54.202 52.037 0.515 0.000 0.623 274 A CB -0.703 18.555 19.000 0.429 0.000 0.818 274 A HN 0.354 nan 8.150 nan 0.000 0.443 275 N N -0.503 118.481 118.700 0.473 0.000 2.461 275 N HA 0.103 4.842 4.740 -0.001 0.000 0.188 275 N C 1.326 177.035 175.510 0.331 0.000 1.134 275 N CA 0.563 53.892 53.050 0.465 0.000 0.878 275 N CB -0.027 38.642 38.487 0.303 0.000 0.972 275 N HN 0.590 nan 8.380 nan 0.000 0.456 276 I N 0.481 121.185 120.570 0.223 0.000 2.499 276 I HA -0.113 4.057 4.170 -0.001 0.000 0.243 276 I C 1.983 178.193 176.117 0.155 0.000 1.085 276 I CA 0.418 61.806 61.300 0.146 0.000 1.422 276 I CB -0.080 37.922 38.000 0.004 0.000 1.165 276 I HN -0.095 nan 8.210 nan 0.000 0.440 277 Q N 0.559 120.381 119.800 0.038 0.000 2.181 277 Q HA -0.206 4.134 4.340 -0.001 0.000 0.205 277 Q C 2.133 178.097 176.000 -0.060 0.000 0.980 277 Q CA 1.527 57.259 55.803 -0.119 0.000 0.862 277 Q CB -0.511 27.792 28.738 -0.724 0.000 0.905 277 Q HN 0.385 nan 8.270 nan 0.000 0.429 278 L N -1.196 120.095 121.223 0.113 0.000 2.049 278 L HA -0.036 4.304 4.340 -0.001 0.000 0.203 278 L C 1.780 178.684 176.870 0.056 0.000 1.074 278 L CA 1.518 56.412 54.840 0.090 0.000 0.749 278 L CB -0.759 41.438 42.059 0.229 0.000 0.907 278 L HN 0.129 nan 8.230 nan 0.000 0.439 279 W N 0.171 121.479 121.300 0.014 0.000 2.421 279 W HA -0.009 4.650 4.660 -0.001 0.000 0.270 279 W C 2.363 178.873 176.519 -0.015 0.000 1.233 279 W CA 1.588 58.944 57.345 0.017 0.000 1.226 279 W CB -0.766 28.731 29.460 0.062 0.000 1.121 279 W HN 0.314 nan 8.180 nan 0.000 0.579 280 G N -0.613 108.292 108.800 0.175 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 1.425 176.155 174.900 -0.283 0.000 1.177 280 G CA 0.676 45.870 45.100 0.157 0.000 0.802 280 G HN 0.128 nan 8.290 nan 0.000 0.533 281 L N 1.420 122.054 121.223 -0.982 0.000 2.017 281 L HA 0.020 4.360 4.340 -0.001 0.000 0.208 281 L C 2.983 179.592 176.870 -0.434 0.000 1.073 281 L CA 2.431 56.464 54.840 -1.345 0.000 0.745 281 L CB -1.216 40.130 42.059 -1.189 0.000 0.894 281 L HN 0.289 nan 8.230 nan 0.000 0.432 282 A N 0.417 123.045 122.820 -0.320 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 -0.157 0.000 1.202 282 A CA 1.485 53.387 52.037 -0.226 0.000 0.629 282 A CB -1.033 17.784 19.000 -0.304 0.000 0.834 282 A HN 0.473 nan 8.150 nan 0.000 0.447 283 L N -0.578 120.571 121.223 -0.123 0.000 2.803 283 L HA 0.114 4.453 4.340 -0.001 0.000 0.241 283 L C 0.808 177.707 176.870 0.049 0.000 1.404 283 L CA 0.117 54.932 54.840 -0.041 0.000 1.211 283 L CB -0.533 41.537 42.059 0.019 0.000 1.585 283 L HN 0.732 nan 8.230 nan 0.000 0.430 284 Y N 0.921 121.144 120.300 -0.129 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 -0.065 0.000 0.916 284 Y CA -0.142 57.908 58.100 -0.084 0.000 1.655 284 Y CB 0.216 38.575 38.460 -0.169 0.000 1.472 284 Y HN 0.214 nan 8.280 nan 0.000 0.384 285 R N 1.940 122.326 120.500 -0.191 0.000 2.541 285 R HA 0.195 4.534 4.340 -0.001 0.000 0.245 285 R C 0.128 176.337 176.300 -0.152 0.000 1.154 285 R CA 0.742 56.691 56.100 -0.252 0.000 1.179 285 R CB -0.476 29.799 30.300 -0.042 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 -0.143 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 -0.085 0.000 2.135 286 M CA -0.052 55.188 55.300 -0.099 0.000 0.515 286 M CB 1.104 33.651 32.600 -0.088 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 -0.099 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 -0.056 0.000 1.178 287 G CA -0.757 44.306 45.100 -0.061 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 -0.012 0.000 2.498 288 I HA 0.467 4.636 4.170 -0.001 0.000 0.301 288 I C -2.094 174.054 176.117 0.052 0.000 0.984 288 I CA -2.437 58.871 61.300 0.015 0.000 1.204 288 I CB 1.901 39.915 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 0.929 178.226 177.300 -0.005 0.000 1.701 289 P CA 0.373 63.519 63.100 0.076 0.000 0.955 289 P CB -0.196 31.523 31.700 0.033 0.000 1.937 290 I N -0.655 119.941 120.570 0.043 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 0.011 0.000 1.075 290 I CA 1.709 63.030 61.300 0.034 0.000 1.334 290 I CB -0.397 37.645 38.000 0.070 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 0.044 0.000 2.145 291 L HA 0.260 4.599 4.340 -0.001 0.000 0.201 291 L C 1.045 177.874 176.870 -0.070 0.000 1.075 291 L CA 0.579 55.434 54.840 0.025 0.000 0.773 291 L CB -0.551 41.574 42.059 0.110 0.000 0.936 291 L HN 0.371 nan 8.230 nan 0.000 0.451 292 G N -2.126 106.631 108.800 -0.072 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 -1.606 173.117 174.900 -0.295 0.000 1.487 292 G CA -0.722 44.198 45.100 -0.300 0.000 0.795 292 G HN 0.006 nan 8.290 nan 0.000 0.513 293 H N 1.556 120.529 119.070 -0.161 0.000 2.820 293 H HA 0.335 4.891 4.556 -0.001 0.000 0.278 293 H C 0.124 175.217 175.328 -0.392 0.000 1.142 293 H CA -0.106 55.863 56.048 -0.130 0.000 1.346 293 H CB 0.660 30.393 29.762 -0.049 0.000 1.438 293 H HN 0.461 nan 8.280 nan 0.000 0.473 294 Y N 1.859 121.736 120.300 -0.704 0.000 2.433 294 Y HA -0.092 4.457 4.550 -0.001 0.000 0.250 294 Y C 0.862 176.582 175.900 -0.300 0.000 1.027 294 Y CA 0.271 58.049 58.100 -0.535 0.000 1.040 294 Y CB -0.027 38.010 38.460 -0.705 0.000 1.033 294 Y HN 0.573 nan 8.280 nan 0.000 0.469 295 E N -1.199 118.960 120.200 -0.069 0.000 7.548 295 E HA -0.087 4.263 4.350 -0.001 0.000 0.443 295 E C 0.457 177.083 176.600 0.044 0.000 0.387 295 E CA 0.399 56.833 56.400 0.058 0.000 0.714 295 E CB -1.299 28.437 29.700 0.060 0.000 0.961 295 E HN 0.880 nan 8.360 nan 0.000 0.264 296 G N 0.916 109.756 108.800 0.067 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 0.895 175.842 174.900 0.078 0.000 0.982 296 G CA 0.768 45.903 45.100 0.059 0.000 0.650 296 G HN 1.838 nan 8.290 nan 0.000 0.527 297 G N 0.043 108.900 108.800 0.094 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 0.777 175.752 174.900 0.124 0.000 1.777 297 G CA 0.906 46.078 45.100 0.120 0.000 1.460 297 G HN 1.590 nan 8.290 nan 0.000 0.615 298 R N 1.168 121.756 120.500 0.147 0.000 2.611 298 R HA 0.780 5.119 4.340 -0.001 0.000 0.243 298 R C 0.426 176.772 176.300 0.077 0.000 1.260 298 R CA 0.129 56.332 56.100 0.172 0.000 1.095 298 R CB 0.218 30.594 30.300 0.126 0.000 1.259 298 R HN 1.270 nan 8.270 nan 0.000 0.575 299 A N 0.145 122.817 122.820 -0.248 0.000 2.305 299 A HA 0.468 4.788 4.320 -0.001 0.000 0.322 299 A C 0.055 177.511 177.584 -0.213 0.000 1.187 299 A CA -0.900 50.729 52.037 -0.681 0.000 0.825 299 A CB 1.407 19.613 19.000 -1.324 0.000 1.164 299 A HN 0.465 nan 8.150 nan 0.000 0.498 300 V N 1.696 121.485 119.914 -0.210 0.000 3.070 300 V HA 0.309 4.428 4.120 -0.001 0.000 0.345 300 V C -0.435 175.378 176.094 -0.468 0.000 1.403 300 V CA 0.552 62.750 62.300 -0.170 0.000 1.155 300 V CB -1.069 30.658 31.823 -0.160 0.000 1.140 300 V HN 1.002 nan 8.190 nan 0.000 0.505 301 D N -1.148 119.029 120.400 -0.371 0.000 2.951 301 D HA 0.484 5.124 4.640 -0.001 0.000 0.262 301 D C -0.214 175.903 176.300 -0.306 0.000 1.110 301 D CA 0.941 54.697 54.000 -0.407 0.000 0.724 301 D CB 1.363 42.024 40.800 -0.233 0.000 1.516 301 D HN 0.528 nan 8.370 nan 0.000 0.447 302 G N 0.785 109.385 108.800 -0.333 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 1.055 175.817 174.900 -0.230 0.000 1.324 302 G CA -0.283 44.648 45.100 -0.281 0.000 0.878 302 G HN 0.707 nan 8.290 nan 0.000 0.527 303 I N 0.914 121.402 120.570 -0.137 0.000 2.185 303 I HA -0.284 3.885 4.170 -0.001 0.000 0.246 303 I C 3.283 179.360 176.117 -0.068 0.000 1.088 303 I CA 2.535 63.801 61.300 -0.056 0.000 1.347 303 I CB -0.749 37.226 38.000 -0.041 0.000 1.041 303 I HN 0.850 nan 8.210 nan 0.000 0.415 304 A N 0.409 123.148 122.820 -0.134 0.000 1.859 304 A HA -0.336 3.984 4.320 -0.001 0.000 0.217 304 A C 2.270 179.744 177.584 -0.184 0.000 1.198 304 A CA 2.163 54.083 52.037 -0.195 0.000 0.629 304 A CB -1.353 17.393 19.000 -0.423 0.000 0.830 304 A HN 0.510 nan 8.150 nan 0.000 0.446 305 Y N -0.849 119.245 120.300 -0.343 0.000 2.053 305 Y HA -0.320 4.229 4.550 -0.001 0.000 0.277 305 Y C 2.293 178.169 175.900 -0.039 0.000 1.159 305 Y CA 2.133 60.056 58.100 -0.296 0.000 1.125 305 Y CB -0.722 37.492 38.460 -0.410 0.000 0.969 305 Y HN 0.458 nan 8.280 nan 0.000 0.492 306 Y N -0.475 119.826 120.300 0.002 0.000 2.569 306 Y HA -0.121 4.428 4.550 -0.001 0.000 0.293 306 Y C 0.757 176.739 175.900 0.136 0.000 1.144 306 Y CA 0.035 58.186 58.100 0.086 0.000 1.321 306 Y CB 0.051 38.583 38.460 0.121 0.000 0.982 306 Y HN 0.102 nan 8.280 nan 0.000 0.558 307 L N 0.772 122.110 121.223 0.193 0.000 3.096 307 L HA 0.221 4.561 4.340 -0.001 0.000 0.272 307 L C -0.255 176.734 176.870 0.198 0.000 1.311 307 L CA -0.224 54.726 54.840 0.183 0.000 0.943 307 L CB 0.048 42.008 42.059 -0.164 0.000 1.348 307 L HN -0.046 nan 8.230 nan 0.000 0.562 308 S N -1.731 114.039 115.700 0.116 0.000 2.659 308 S HA 0.445 4.915 4.470 -0.001 0.000 0.312 308 S C 0.074 174.492 174.600 -0.302 0.000 1.114 308 S CA -0.597 57.556 58.200 -0.077 0.000 1.063 308 S CB 1.463 64.537 63.200 -0.210 0.000 0.996 308 S HN 0.177 nan 8.310 nan 0.000 0.478 309 T N 5.086 119.396 114.554 -0.406 0.000 2.867 309 T HA 0.177 4.527 4.350 -0.001 0.000 0.297 309 T C -1.580 172.775 174.700 -0.575 0.000 0.989 309 T CA -0.568 61.069 62.100 -0.773 0.000 1.159 309 T CB 0.267 68.835 68.868 -0.499 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 0.481 177.695 177.300 -0.142 0.000 1.147 310 P CA 0.592 63.509 63.100 -0.305 0.000 0.790 310 P CB -0.125 31.335 31.700 -0.401 0.000 0.780 311 Y N -0.340 119.923 120.300 -0.063 0.000 2.130 311 Y HA 0.340 4.890 4.550 -0.001 0.000 0.383 311 Y C 1.731 177.631 175.900 -0.001 0.000 1.258 311 Y CA -0.159 57.930 58.100 -0.018 0.000 1.776 311 Y CB -0.838 37.622 38.460 0.001 0.000 1.501 311 Y HN 0.088 nan 8.280 nan 0.000 0.719 312 G N -1.363 107.764 108.800 0.546 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 0.148 175.121 174.900 0.122 0.000 2.074 312 G CA 0.190 45.495 45.100 0.341 0.000 1.323 312 G HN 0.683 nan 8.290 nan 0.000 0.439 313 L N 0.842 122.103 121.223 0.063 0.000 2.932 313 L HA 0.559 4.899 4.340 -0.001 0.000 0.168 313 L C 1.133 177.984 176.870 -0.032 0.000 1.125 313 L CA 1.265 56.091 54.840 -0.023 0.000 0.868 313 L CB -0.227 41.813 42.059 -0.031 0.000 1.496 313 L HN 0.661 nan 8.230 nan 0.000 0.519 314 S N -0.706 114.987 115.700 -0.013 0.000 2.566 314 S HA 0.668 5.138 4.470 -0.001 0.000 0.298 314 S C -0.217 174.379 174.600 -0.006 0.000 1.083 314 S CA -0.547 57.643 58.200 -0.017 0.000 0.978 314 S CB 1.555 64.738 63.200 -0.028 0.000 1.073 314 S HN 0.232 nan 8.310 nan 0.000 0.491 315 S N 0.943 116.638 115.700 -0.008 0.000 2.549 315 S HA 0.403 4.872 4.470 -0.001 0.000 0.283 315 S C 0.027 174.591 174.600 -0.061 0.000 1.320 315 S CA -0.783 57.401 58.200 -0.027 0.000 1.058 315 S CB 0.055 63.253 63.200 -0.004 0.000 0.882 315 S HN 0.806 nan 8.310 nan 0.000 0.498 316 V N 4.473 124.320 119.914 -0.111 0.000 2.348 316 V HA 0.267 4.387 4.120 -0.001 0.000 0.270 316 V C 0.928 176.948 176.094 -0.124 0.000 1.037 316 V CA -0.540 61.703 62.300 -0.096 0.000 0.872 316 V CB 0.053 31.830 31.823 -0.076 0.000 1.002 316 V HN 0.984 nan 8.190 nan 0.000 0.464 317 I N 2.860 123.385 120.570 -0.075 0.000 2.703 317 I HA -0.053 4.116 4.170 -0.001 0.000 0.259 317 I C 2.113 178.208 176.117 -0.038 0.000 1.151 317 I CA 0.809 62.070 61.300 -0.066 0.000 1.470 317 I CB -0.057 37.920 38.000 -0.037 0.000 1.112 317 I HN 0.741 nan 8.210 nan 0.000 0.437 318 S N 0.483 116.172 115.700 -0.019 0.000 3.170 318 S HA -0.094 4.375 4.470 -0.001 0.000 0.251 318 S C 0.214 174.830 174.600 0.026 0.000 1.036 318 S CA 0.470 58.672 58.200 0.003 0.000 1.181 318 S CB -0.684 62.520 63.200 0.007 0.000 0.922 318 S HN 0.421 nan 8.310 nan 0.000 0.514 319 D N -0.479 119.937 120.400 0.026 0.000 4.198 319 D HA 0.126 4.766 4.640 -0.001 0.000 0.248 319 D C -2.334 173.997 176.300 0.052 0.000 1.482 319 D CA -0.626 53.420 54.000 0.076 0.000 0.784 319 D CB 0.269 41.165 40.800 0.160 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 1.786 179.081 177.300 -0.009 0.000 1.132 320 P CA 1.670 64.759 63.100 -0.019 0.000 0.968 320 P CB 0.029 31.728 31.700 -0.001 0.000 0.783 321 I N -2.584 117.997 120.570 0.017 0.000 2.143 321 I HA -0.318 3.851 4.170 -0.001 0.000 0.245 321 I C 2.335 178.439 176.117 -0.022 0.000 1.068 321 I CA 2.113 63.409 61.300 -0.006 0.000 1.326 321 I CB -2.233 35.769 38.000 0.004 0.000 1.028 321 I HN 0.039 nan 8.210 nan 0.000 0.412 322 H N 1.411 120.436 119.070 -0.074 0.000 2.319 322 H HA -0.119 4.436 4.556 -0.001 0.000 0.297 322 H C 2.125 177.392 175.328 -0.102 0.000 1.097 322 H CA 1.856 57.852 56.048 -0.087 0.000 1.285 322 H CB -0.631 29.115 29.762 -0.027 0.000 1.368 322 H HN 0.415 nan 8.280 nan 0.000 0.495 323 A N 0.564 123.241 122.820 -0.238 0.000 1.834 323 A HA -0.152 4.168 4.320 -0.001 0.000 0.216 323 A C 2.594 180.185 177.584 0.012 0.000 1.203 323 A CA 1.916 53.764 52.037 -0.315 0.000 0.621 323 A CB -1.141 17.615 19.000 -0.408 0.000 0.841 323 A HN 0.391 nan 8.150 nan 0.000 0.446 324 I N -0.133 120.451 120.570 0.023 0.000 2.093 324 I HA -0.334 3.835 4.170 -0.001 0.000 0.239 324 I C 2.489 178.639 176.117 0.054 0.000 1.026 324 I CA 2.078 63.416 61.300 0.063 0.000 1.295 324 I CB -0.824 37.189 38.000 0.022 0.000 1.007 324 I HN 0.212 nan 8.210 nan 0.000 0.401 325 V N -0.267 119.637 119.914 -0.017 0.000 2.220 325 V HA -0.396 3.724 4.120 -0.001 0.000 0.250 325 V C 2.199 178.332 176.094 0.065 0.000 1.056 325 V CA 2.517 64.799 62.300 -0.031 0.000 1.016 325 V CB -1.276 30.436 31.823 -0.185 0.000 0.639 325 V HN 0.465 nan 8.190 nan 0.000 0.446 326 Y N 0.381 120.678 120.300 -0.006 0.000 2.002 326 Y HA -0.439 4.111 4.550 -0.001 0.000 0.268 326 Y C 2.706 178.681 175.900 0.125 0.000 1.177 326 Y CA 2.697 60.846 58.100 0.082 0.000 1.111 326 Y CB -0.585 37.869 38.460 -0.009 0.000 0.952 326 Y HN 0.221 nan 8.280 nan 0.000 0.491 327 M N 0.001 119.677 119.600 0.127 0.000 2.226 327 M HA -0.333 4.147 4.480 -0.001 0.000 0.257 327 M C 2.073 178.350 176.300 -0.039 0.000 1.070 327 M CA 3.022 58.327 55.300 0.008 0.000 1.087 327 M CB -0.576 32.110 32.600 0.143 0.000 1.278 327 M HN 0.454 nan 8.290 nan 0.000 0.426 328 I N -0.036 120.550 120.570 0.026 0.000 2.226 328 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 328 I C 2.651 178.776 176.117 0.012 0.000 1.100 328 I CA 1.141 62.458 61.300 0.029 0.000 1.374 328 I CB -1.077 36.944 38.000 0.035 0.000 1.057 328 I HN 0.484 nan 8.210 nan 0.000 0.413 329 A N 0.836 123.658 122.820 0.004 0.000 1.865 329 A HA -0.281 4.038 4.320 -0.001 0.000 0.217 329 A C 2.322 179.961 177.584 0.091 0.000 1.191 329 A CA 2.213 54.271 52.037 0.036 0.000 0.623 329 A CB -0.634 18.390 19.000 0.039 0.000 0.826 329 A HN 0.373 nan 8.150 nan 0.000 0.444 330 M N -0.077 119.504 119.600 -0.032 0.000 2.066 330 M HA -0.093 4.386 4.480 -0.001 0.000 0.259 330 M C 1.776 178.043 176.300 -0.056 0.000 1.074 330 M CA 1.486 56.708 55.300 -0.130 0.000 1.114 330 M CB -0.587 31.675 32.600 -0.564 0.000 1.306 330 M HN 0.336 nan 8.290 nan 0.000 0.411 331 I N 1.098 121.634 120.570 -0.056 0.000 2.151 331 I HA -0.377 3.792 4.170 -0.001 0.000 0.236 331 I C 2.563 178.702 176.117 0.038 0.000 1.000 331 I CA 2.632 63.939 61.300 0.012 0.000 1.285 331 I CB -1.876 36.152 38.000 0.046 0.000 0.994 331 I HN 0.617 nan 8.210 nan 0.000 0.396 332 I N -0.955 119.642 120.570 0.045 0.000 2.208 332 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 332 I C 2.358 178.517 176.117 0.069 0.000 1.097 332 I CA 2.213 63.546 61.300 0.054 0.000 1.363 332 I CB -1.250 36.777 38.000 0.046 0.000 1.051 332 I HN 0.142 nan 8.210 nan 0.000 0.413 333 T N 0.581 115.196 114.554 0.102 0.000 2.803 333 T HA -0.137 4.212 4.350 -0.001 0.000 0.269 333 T C 2.007 176.821 174.700 0.191 0.000 1.052 333 T CA 1.701 63.903 62.100 0.169 0.000 1.136 333 T CB -0.770 68.279 68.868 0.302 0.000 0.864 333 T HN 0.549 nan 8.240 nan 0.000 0.467 334 C N 0.972 120.333 119.300 0.103 0.000 2.489 334 C HA 0.020 4.480 4.460 -0.001 0.000 0.279 334 C C 2.848 177.902 174.990 0.107 0.000 1.266 334 C CA -0.095 58.972 59.018 0.080 0.000 1.707 334 C CB -1.243 26.511 27.740 0.022 0.000 2.059 334 C HN 0.361 nan 8.230 nan 0.000 0.481 335 V N 1.470 121.437 119.914 0.089 0.000 2.278 335 V HA -0.387 3.732 4.120 -0.001 0.000 0.251 335 V C 2.368 178.533 176.094 0.119 0.000 1.062 335 V CA 2.569 64.927 62.300 0.096 0.000 1.038 335 V CB -0.842 31.029 31.823 0.080 0.000 0.646 335 V HN 0.647 nan 8.190 nan 0.000 0.447 336 M N -0.278 119.361 119.600 0.066 0.000 2.882 336 M HA -0.268 4.211 4.480 -0.001 0.000 0.276 336 M C 2.143 178.378 176.300 -0.110 0.000 1.060 336 M CA 2.544 57.797 55.300 -0.077 0.000 1.072 336 M CB -0.512 31.878 32.600 -0.350 0.000 1.214 336 M HN 0.240 nan 8.290 nan 0.000 0.521 337 F N 0.498 120.302 119.950 -0.243 0.000 2.176 337 F HA -0.207 4.320 4.527 -0.001 0.000 0.301 337 F C 2.387 178.278 175.800 0.153 0.000 1.071 337 F CA 1.613 59.553 58.000 -0.100 0.000 1.289 337 F CB -1.330 37.609 39.000 -0.102 0.000 1.028 337 F HN 0.462 nan 8.300 nan 0.000 0.494 338 G N 0.370 109.339 108.800 0.282 0.000 2.433 338 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.216 338 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.216 338 G C 1.677 176.777 174.900 0.334 0.000 1.186 338 G CA 1.128 46.383 45.100 0.259 0.000 0.779 338 G HN 0.384 nan 8.290 nan 0.000 0.543 339 I N -0.055 120.708 120.570 0.322 0.000 2.226 339 I HA -0.118 4.051 4.170 -0.001 0.000 0.245 339 I C 2.274 178.582 176.117 0.319 0.000 1.100 339 I CA 0.838 62.309 61.300 0.285 0.000 1.374 339 I CB -0.429 37.733 38.000 0.271 0.000 1.057 339 I HN -0.007 nan 8.210 nan 0.000 0.413 340 F N -0.211 119.797 119.950 0.098 0.000 2.494 340 F HA -0.186 4.341 4.527 -0.001 0.000 0.298 340 F C 2.111 178.028 175.800 0.194 0.000 1.106 340 F CA 0.729 58.783 58.000 0.091 0.000 1.452 340 F CB -0.738 38.282 39.000 0.033 0.000 1.085 340 F HN 0.298 nan 8.300 nan 0.000 0.569 341 W N -0.368 121.060 121.300 0.214 0.000 2.737 341 W HA 0.007 4.667 4.660 -0.001 0.000 0.262 341 W C 1.483 178.033 176.519 0.052 0.000 1.282 341 W CA 0.674 58.096 57.345 0.128 0.000 1.386 341 W CB 0.269 29.806 29.460 0.128 0.000 1.099 341 W HN -0.214 nan 8.180 nan 0.000 0.621 342 V N 0.765 120.751 119.914 0.120 0.000 2.249 342 V HA -0.257 3.863 4.120 -0.001 0.000 0.239 342 V C 1.881 177.906 176.094 -0.115 0.000 1.038 342 V CA 2.058 64.352 62.300 -0.011 0.000 1.005 342 V CB -1.155 30.685 31.823 0.028 0.000 0.646 342 V HN -0.153 nan 8.190 nan 0.000 0.455 343 E N -0.162 119.973 120.200 -0.109 0.000 2.279 343 E HA -0.241 4.109 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 2.008 58.308 56.400 -0.166 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 -2.313 112.073 114.554 -0.281 0.000 3.246 344 T HA 0.158 4.507 4.350 -0.001 0.000 0.231 344 T C 0.089 174.505 174.700 -0.474 0.000 0.986 344 T CA 1.120 62.952 62.100 -0.447 0.000 1.340 344 T CB 0.216 68.746 68.868 -0.563 0.000 1.063 344 T HN 0.124 nan 8.240 nan 0.000 0.427 345 T N -0.601 113.564 114.554 -0.648 0.000 2.907 345 T HA 0.617 4.967 4.350 -0.001 0.000 0.344 345 T C -0.751 173.569 174.700 -0.635 0.000 1.675 345 T CA -0.407 61.372 62.100 -0.534 0.000 1.076 345 T CB 1.416 70.010 68.868 -0.456 0.000 1.483 345 T HN 0.742 nan 8.240 nan 0.000 0.487 346 G N 0.172 108.847 108.800 -0.208 0.000 2.506 346 G HA2 0.530 4.490 3.960 -0.001 0.000 0.292 346 G HA3 0.530 4.490 3.960 -0.001 0.000 0.292 346 G C -1.346 173.615 174.900 0.101 0.000 1.425 346 G CA -1.065 44.085 45.100 0.082 0.000 0.788 346 G HN 0.952 nan 8.290 nan 0.000 0.490 347 L N 1.800 123.125 121.223 0.170 0.000 2.919 347 L HA 0.073 4.413 4.340 -0.001 0.000 0.289 347 L C -0.261 176.641 176.870 0.054 0.000 1.050 347 L CA 0.070 54.976 54.840 0.109 0.000 1.071 347 L CB -0.610 41.519 42.059 0.118 0.000 1.499 347 L HN 0.606 nan 8.230 nan 0.000 0.443 348 D N 4.014 124.429 120.400 0.025 0.000 2.192 348 D HA 0.361 5.001 4.640 -0.001 0.000 0.246 348 D C -2.238 174.056 176.300 -0.011 0.000 1.042 348 D CA -2.506 51.492 54.000 -0.003 0.000 0.847 348 D CB 1.437 42.223 40.800 -0.024 0.000 1.186 348 D HN 0.085 nan 8.370 nan 0.000 0.461 349 P HA -0.119 nan 4.420 nan 0.000 0.215 349 P C -0.222 177.060 177.300 -0.029 0.000 1.157 349 P CA 1.433 64.517 63.100 -0.027 0.000 0.863 349 P CB 0.016 31.691 31.700 -0.042 0.000 0.787 350 K N 0.062 120.441 120.400 -0.035 0.000 2.319 350 K HA 0.184 4.504 4.320 -0.001 0.000 0.277 350 K C 0.208 176.789 176.600 -0.031 0.000 1.111 350 K CA 0.428 56.693 56.287 -0.035 0.000 1.093 350 K CB -0.199 32.277 32.500 -0.040 0.000 0.910 350 K HN -0.046 nan 8.250 nan 0.000 0.452 351 S N 1.748 117.432 115.700 -0.028 0.000 1.202 351 S HA -0.144 4.326 4.470 -0.001 0.000 0.254 351 S C 1.023 175.609 174.600 -0.023 0.000 0.572 351 S CA 0.297 58.482 58.200 -0.024 0.000 0.938 351 S CB -1.009 62.179 63.200 -0.020 0.000 0.819 351 S HN 0.677 nan 8.310 nan 0.000 0.485 352 M N 2.110 121.698 119.600 -0.021 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 56.590 55.300 -0.020 0.000 1.111 352 M CB -0.447 32.145 32.600 -0.014 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 -0.028 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 -0.034 0.000 1.210 353 A CA 1.362 53.380 52.037 -0.031 0.000 0.632 353 A CB -0.509 18.470 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 -0.035 0.000 2.395 354 K HA 0.197 4.516 4.320 -0.001 0.000 0.283 354 K C 0.223 176.802 176.600 -0.036 0.000 1.068 354 K CA 0.615 56.879 56.287 -0.039 0.000 1.039 354 K CB 0.109 32.588 32.500 -0.035 0.000 0.924 354 K HN 0.573 nan 8.250 nan 0.000 0.468 355 R N 1.780 122.256 120.500 -0.040 0.000 1.968 355 R HA -0.083 4.256 4.340 -0.001 0.000 0.381 355 R C 0.682 176.960 176.300 -0.036 0.000 0.231 355 R CA 0.408 56.486 56.100 -0.036 0.000 1.420 355 R CB -0.981 29.301 30.300 -0.031 0.000 1.852 355 R HN 0.474 nan 8.270 nan 0.000 0.202 356 I N 0.747 121.296 120.570 -0.036 0.000 3.833 356 I HA 0.162 4.332 4.170 -0.001 0.000 0.328 356 I C 0.400 176.496 176.117 -0.035 0.000 1.554 356 I CA 0.159 61.441 61.300 -0.031 0.000 1.116 356 I CB 0.493 38.480 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 -0.050 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 -0.099 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 -0.031 0.000 1.412 358 K CA 0.366 56.618 56.287 -0.058 0.000 1.020 358 K CB 0.637 33.107 32.500 -0.049 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 -0.036 0.000 3.364 359 S HA 0.127 4.596 4.470 -0.001 0.000 0.398 359 S C 0.670 175.251 174.600 -0.032 0.000 1.011 359 S CA 0.612 58.788 58.200 -0.040 0.000 1.756 359 S CB -0.459 62.709 63.200 -0.054 0.000 1.100 359 S HN 0.648 nan 8.310 nan 0.000 0.613 360 G N 2.289 111.077 108.800 -0.021 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 0.040 174.950 174.900 0.015 0.000 2.370 360 G CA 0.623 45.713 45.100 -0.017 0.000 1.153 360 G HN 1.769 nan 8.290 nan 0.000 0.329 361 A N -2.418 120.439 122.820 0.062 0.000 2.957 361 A HA 0.669 4.989 4.320 -0.001 0.000 0.114 361 A C 0.737 178.455 177.584 0.224 0.000 1.422 361 A CA 0.948 53.048 52.037 0.105 0.000 2.055 361 A CB -0.725 18.317 19.000 0.070 0.000 2.028 361 A HN 2.090 nan 8.150 nan 0.000 0.884 362 F N -1.877 118.067 119.950 -0.010 0.000 2.183 362 F HA -0.129 4.397 4.527 -0.001 0.000 0.318 362 F C 0.962 176.748 175.800 -0.022 0.000 0.494 362 F CA 2.522 60.515 58.000 -0.011 0.000 0.912 362 F CB -1.395 37.600 39.000 -0.008 0.000 4.135 362 F HN 2.024 nan 8.300 nan 0.000 0.137 363 V N 0.055 119.897 119.914 -0.121 0.000 1.507 363 V HA -0.299 3.820 4.120 -0.001 0.000 0.212 363 V C -2.178 173.754 176.094 -0.270 0.000 0.759 363 V CA 1.248 63.455 62.300 -0.155 0.000 2.986 363 V CB -1.489 30.287 31.823 -0.079 0.000 0.915 363 V HN 0.759 nan 8.190 nan 0.000 0.194 364 P HA 0.293 nan 4.420 nan 0.000 0.213 364 P C 0.270 177.481 177.300 -0.149 0.000 1.100 364 P CA 0.846 63.841 63.100 -0.176 0.000 0.956 364 P CB 0.199 31.814 31.700 -0.143 0.000 0.843 365 G N 2.786 111.490 108.800 -0.159 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 0.449 175.280 174.900 -0.115 0.000 1.074 365 G CA 0.202 45.211 45.100 -0.151 0.000 1.210 365 G HN 0.405 nan 8.290 nan 0.000 0.434 366 I N -1.581 118.939 120.570 -0.082 0.000 1.564 366 I HA -0.174 3.995 4.170 -0.001 0.000 0.310 366 I C -0.321 175.768 176.117 -0.047 0.000 3.209 366 I CA -0.692 60.577 61.300 -0.052 0.000 1.061 366 I CB -0.393 37.583 38.000 -0.039 0.000 2.593 366 I HN 0.494 nan 8.210 nan 0.000 0.697 367 R N 0.062 120.552 120.500 -0.018 0.000 2.600 367 R HA 0.358 4.698 4.340 -0.001 0.000 0.392 367 R C -2.540 173.779 176.300 0.033 0.000 1.032 367 R CA -0.748 55.351 56.100 -0.002 0.000 1.139 367 R CB -0.215 30.090 30.300 0.010 0.000 1.400 367 R HN 0.530 nan 8.270 nan 0.000 0.566 368 P HA -0.135 nan 4.420 nan 0.000 0.257 368 P C 0.341 177.694 177.300 0.090 0.000 1.153 368 P CA 0.985 64.103 63.100 0.030 0.000 0.762 368 P CB 0.582 32.275 31.700 -0.012 0.000 0.743 369 G N 2.648 111.544 108.800 0.160 0.000 2.653 369 G HA2 0.252 4.212 3.960 -0.001 0.000 0.265 369 G HA3 0.252 4.212 3.960 -0.001 0.000 0.265 369 G C 0.035 175.025 174.900 0.150 0.000 1.237 369 G CA -0.339 44.864 45.100 0.171 0.000 0.946 369 G HN 0.594 nan 8.290 nan 0.000 0.522 370 E N -1.812 118.465 120.200 0.128 0.000 4.037 370 E HA -0.153 4.196 4.350 -0.001 0.000 0.328 370 E C 1.287 177.925 176.600 0.064 0.000 0.587 370 E CA 0.302 56.756 56.400 0.091 0.000 1.499 370 E CB -0.999 28.747 29.700 0.077 0.000 2.189 370 E HN 0.527 nan 8.360 nan 0.000 0.342 371 Q N 0.918 120.764 119.800 0.077 0.000 2.268 371 Q HA -0.275 4.064 4.340 -0.001 0.000 0.213 371 Q C 0.859 176.878 176.000 0.031 0.000 0.995 371 Q CA 2.860 58.698 55.803 0.058 0.000 0.901 371 Q CB -0.182 28.592 28.738 0.060 0.000 0.921 371 Q HN 0.365 nan 8.270 nan 0.000 0.421 372 T N -1.104 113.469 114.554 0.032 0.000 14.015 372 T HA -0.273 4.077 4.350 -0.001 0.000 0.419 372 T C -0.038 174.685 174.700 0.039 0.000 1.441 372 T CA 2.452 64.567 62.100 0.024 0.000 2.337 372 T CB -1.648 67.220 68.868 -0.000 0.000 2.767 372 T HN 1.739 nan 8.240 nan 0.000 0.341 373 A N 0.314 123.160 122.820 0.043 0.000 2.415 373 A HA 0.485 4.805 4.320 -0.001 0.000 0.681 373 A C 0.300 177.891 177.584 0.011 0.000 0.138 373 A CA 0.984 53.031 52.037 0.016 0.000 0.054 373 A CB -1.173 17.832 19.000 0.009 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 0.130 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 -0.027 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 39.359 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 0.814 176.903 176.117 -0.047 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 1.826 121.971 120.200 -0.091 0.000 2.162 377 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 377 E C 1.915 178.488 176.600 -0.046 0.000 0.953 377 E CA 0.016 56.381 56.400 -0.059 0.000 0.849 377 E CB -0.247 29.411 29.700 -0.071 0.000 0.810 377 E HN 0.535 nan 8.360 nan 0.000 0.470 378 H N 1.630 120.611 119.070 -0.148 0.000 2.505 378 H HA -0.166 4.390 4.556 -0.001 0.000 0.295 378 H C 1.957 177.207 175.328 -0.130 0.000 1.121 378 H CA 1.945 57.911 56.048 -0.137 0.000 1.217 378 H CB 0.144 29.812 29.762 -0.158 0.000 1.357 378 H HN 0.065 nan 8.280 nan 0.000 0.533 379 R N 0.526 120.989 120.500 -0.062 0.000 2.237 379 R HA -0.002 4.338 4.340 -0.001 0.000 0.219 379 R C 2.291 178.530 176.300 -0.102 0.000 1.080 379 R CA 0.790 56.822 56.100 -0.113 0.000 0.995 379 R CB -0.323 29.976 30.300 -0.003 0.000 0.875 379 R HN 0.412 nan 8.270 nan 0.000 0.462 380 L N -0.721 120.455 121.223 -0.078 0.000 2.194 380 L HA 0.102 4.442 4.340 -0.001 0.000 0.197 380 L C 2.265 179.086 176.870 -0.082 0.000 1.106 380 L CA 0.650 55.477 54.840 -0.021 0.000 0.785 380 L CB -0.578 41.473 42.059 -0.013 0.000 0.960 380 L HN 0.095 nan 8.230 nan 0.000 0.465 381 K N 0.372 120.689 120.400 -0.138 0.000 2.242 381 K HA -0.291 4.029 4.320 -0.001 0.000 0.206 381 K C 2.197 178.679 176.600 -0.197 0.000 1.045 381 K CA 1.677 57.873 56.287 -0.151 0.000 0.930 381 K CB 0.013 32.412 32.500 -0.168 0.000 0.726 381 K HN 0.147 nan 8.250 nan 0.000 0.462 382 R N -0.686 119.620 120.500 -0.323 0.000 2.054 382 R HA -0.125 4.214 4.340 -0.001 0.000 0.223 382 R C 1.980 178.201 176.300 -0.131 0.000 1.176 382 R CA 1.427 57.335 56.100 -0.320 0.000 0.934 382 R CB -0.519 29.470 30.300 -0.520 0.000 0.828 382 R HN 0.139 nan 8.270 nan 0.000 0.441 383 Y N 1.183 121.414 120.300 -0.115 0.000 2.446 383 Y HA -0.190 4.359 4.550 -0.001 0.000 0.287 383 Y C 1.986 177.843 175.900 -0.072 0.000 1.159 383 Y CA 0.866 58.920 58.100 -0.075 0.000 1.297 383 Y CB -0.338 38.087 38.460 -0.058 0.000 0.974 383 Y HN 0.198 nan 8.280 nan 0.000 0.557 384 I N -0.615 119.994 120.570 0.065 0.000 2.185 384 I HA -0.162 4.008 4.170 -0.001 0.000 0.235 384 I C -0.309 175.807 176.117 -0.002 0.000 1.069 384 I CA 0.488 61.800 61.300 0.021 0.000 1.354 384 I CB -1.623 36.375 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 -1.447 175.838 177.300 -0.026 0.000 0.837 385 P CA 2.832 65.920 63.100 -0.020 0.000 1.060 385 P CB -1.530 30.152 31.700 -0.029 0.000 0.717 386 P HA -0.198 nan 4.420 nan 0.000 0.211 386 P C 1.556 178.782 177.300 -0.123 0.000 1.181 386 P CA 1.102 64.146 63.100 -0.094 0.000 0.929 386 P CB -0.662 30.985 31.700 -0.089 0.000 0.789 387 L N -0.777 120.389 121.223 -0.095 0.000 2.434 387 L HA -0.399 3.941 4.340 -0.001 0.000 0.244 387 L C 2.154 178.963 176.870 -0.102 0.000 1.169 387 L CA 3.664 58.452 54.840 -0.087 0.000 0.804 387 L CB -2.255 39.786 42.059 -0.029 0.000 1.020 387 L HN 0.252 nan 8.230 nan 0.000 0.414 388 T N -2.278 112.255 114.554 -0.034 0.000 2.428 388 T HA -0.209 4.141 4.350 -0.001 0.000 0.248 388 T C 1.464 176.122 174.700 -0.070 0.000 1.284 388 T CA 2.273 64.373 62.100 -0.000 0.000 1.217 388 T CB -1.618 67.282 68.868 0.052 0.000 0.864 388 T HN 0.579 nan 8.240 nan 0.000 0.402 389 V N 1.949 121.820 119.914 -0.072 0.000 3.910 389 V HA -0.163 3.956 4.120 -0.001 0.000 0.296 389 V C 0.994 176.924 176.094 -0.274 0.000 0.969 389 V CA 2.134 64.371 62.300 -0.105 0.000 1.085 389 V CB -1.073 30.676 31.823 -0.123 0.000 1.177 389 V HN 1.011 nan 8.190 nan 0.000 0.435 390 M N -0.134 119.150 119.600 -0.526 0.000 2.769 390 M HA 0.679 5.159 4.480 -0.001 0.000 0.309 390 M C -0.428 175.919 176.300 0.077 0.000 1.427 390 M CA 0.228 55.404 55.300 -0.207 0.000 0.657 390 M CB 0.959 33.382 32.600 -0.294 0.000 1.947 390 M HN 1.108 nan 8.290 nan 0.000 0.396 391 S N -0.615 115.243 115.700 0.263 0.000 7.065 391 S HA 0.086 4.556 4.470 -0.001 0.000 0.081 391 S C 1.135 175.840 174.600 0.174 0.000 1.518 391 S CA 0.259 58.590 58.200 0.217 0.000 0.926 391 S CB -1.071 62.178 63.200 0.081 0.000 1.180 391 S HN 1.047 nan 8.310 nan 0.000 0.546 392 S N 2.764 118.527 115.700 0.105 0.000 2.434 392 S HA -0.127 4.343 4.470 -0.001 0.000 0.243 392 S C 1.760 176.410 174.600 0.082 0.000 1.045 392 S CA 1.982 60.227 58.200 0.074 0.000 1.019 392 S CB -1.135 62.106 63.200 0.069 0.000 0.811 392 S HN 1.549 nan 8.310 nan 0.000 0.485 393 A N -0.229 122.662 122.820 0.119 0.000 2.013 393 A HA 0.469 4.789 4.320 -0.001 0.000 0.204 393 A C 1.649 179.349 177.584 0.193 0.000 1.262 393 A CA 0.263 52.386 52.037 0.144 0.000 0.800 393 A CB -0.642 18.401 19.000 0.072 0.000 0.909 393 A HN 0.469 nan 8.150 nan 0.000 0.472 394 F N 0.995 120.961 119.950 0.026 0.000 2.009 394 F HA -0.121 4.406 4.527 -0.001 0.000 0.293 394 F C 2.232 178.070 175.800 0.063 0.000 1.156 394 F CA 2.457 60.470 58.000 0.021 0.000 1.168 394 F CB -0.383 38.614 39.000 -0.005 0.000 0.981 394 F HN 0.001 nan 8.300 nan 0.000 0.475 395 V N 0.647 120.750 119.914 0.315 0.000 2.295 395 V HA -0.206 3.914 4.120 -0.001 0.000 0.246 395 V C 2.693 178.787 176.094 0.000 0.000 1.049 395 V CA 1.984 64.355 62.300 0.118 0.000 1.024 395 V CB -1.723 30.192 31.823 0.152 0.000 0.648 395 V HN 0.634 nan 8.190 nan 0.000 0.447 396 G N -1.123 107.690 108.800 0.023 0.000 2.432 396 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.219 396 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.219 396 G C 1.540 176.399 174.900 -0.069 0.000 1.135 396 G CA 0.940 46.010 45.100 -0.050 0.000 0.767 396 G HN 0.482 nan 8.290 nan 0.000 0.550 397 F N 0.737 120.597 119.950 -0.151 0.000 2.060 397 F HA 0.045 4.571 4.527 -0.001 0.000 0.295 397 F C 2.355 178.008 175.800 -0.244 0.000 1.120 397 F CA 1.237 59.121 58.000 -0.194 0.000 1.205 397 F CB -0.387 38.514 39.000 -0.164 0.000 0.986 397 F HN 0.091 nan 8.300 nan 0.000 0.470 398 L N 1.025 122.217 121.223 -0.051 0.000 2.051 398 L HA -0.197 4.143 4.340 -0.001 0.000 0.214 398 L C 2.355 179.072 176.870 -0.254 0.000 1.076 398 L CA 2.186 56.918 54.840 -0.181 0.000 0.758 398 L CB -1.449 40.485 42.059 -0.209 0.000 0.890 398 L HN 0.261 nan 8.230 nan 0.000 0.433 399 A N -1.853 120.840 122.820 -0.211 0.000 1.845 399 A HA -0.200 4.120 4.320 -0.001 0.000 0.215 399 A C 2.277 179.728 177.584 -0.222 0.000 1.195 399 A CA 2.359 54.287 52.037 -0.182 0.000 0.616 399 A CB -1.344 17.567 19.000 -0.148 0.000 0.832 399 A HN 0.479 nan 8.150 nan 0.000 0.443 400 T N 0.036 114.417 114.554 -0.289 0.000 2.607 400 T HA -0.196 4.154 4.350 -0.001 0.000 0.267 400 T C 1.833 176.140 174.700 -0.654 0.000 1.049 400 T CA 1.744 63.657 62.100 -0.311 0.000 1.162 400 T CB -0.452 68.190 68.868 -0.377 0.000 0.863 400 T HN 0.407 nan 8.240 nan 0.000 0.424 401 I N 0.760 120.743 120.570 -0.978 0.000 2.423 401 I HA -0.184 3.986 4.170 -0.001 0.000 0.254 401 I C 2.421 178.241 176.117 -0.494 0.000 1.151 401 I CA 1.079 61.750 61.300 -1.047 0.000 1.421 401 I CB -0.263 37.123 38.000 -1.024 0.000 1.079 401 I HN 0.231 nan 8.210 nan 0.000 0.431 402 A N 0.227 122.839 122.820 -0.346 0.000 2.070 402 A HA -0.212 4.108 4.320 -0.001 0.000 0.220 402 A C 1.904 179.433 177.584 -0.092 0.000 1.159 402 A CA 1.975 53.902 52.037 -0.183 0.000 0.656 402 A CB -0.870 18.035 19.000 -0.159 0.000 0.800 402 A HN 0.640 nan 8.150 nan 0.000 0.453 403 N N -1.392 117.284 118.700 -0.040 0.000 2.336 403 N HA 0.095 4.834 4.740 -0.001 0.000 0.177 403 N C 1.419 177.096 175.510 0.278 0.000 1.018 403 N CA 0.561 53.720 53.050 0.183 0.000 0.878 403 N CB -0.206 38.485 38.487 0.339 0.000 0.997 403 N HN 0.538 nan 8.380 nan 0.000 0.433 404 F N 1.382 121.301 119.950 -0.052 0.000 2.043 404 F HA -0.242 4.285 4.527 -0.001 0.000 0.297 404 F C 2.544 178.315 175.800 -0.048 0.000 1.121 404 F CA 0.410 58.367 58.000 -0.072 0.000 1.199 404 F CB -0.284 38.656 39.000 -0.100 0.000 0.968 404 F HN 0.045 nan 8.300 nan 0.000 0.478 405 I N 0.764 121.425 120.570 0.152 0.000 2.185 405 I HA -0.088 4.081 4.170 -0.001 0.000 0.246 405 I C 1.067 177.204 176.117 0.032 0.000 1.088 405 I CA 1.550 62.880 61.300 0.050 0.000 1.347 405 I CB -1.111 36.883 38.000 -0.011 0.000 1.041 405 I HN 0.208 nan 8.210 nan 0.000 0.415 406 G N 0.128 108.954 108.800 0.043 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 -0.455 174.403 174.900 -0.070 0.000 1.088 406 G CA -0.103 45.010 45.100 0.021 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 -0.324 177.151 177.584 -0.182 0.000 1.101 407 A CA -0.197 51.749 52.037 -0.152 0.000 0.674 407 A CB 1.482 20.409 19.000 -0.121 0.000 1.277 407 A HN 2.277 nan 8.150 nan 0.000 0.419 408 L N 1.308 122.455 121.223 -0.127 0.000 2.453 408 L HA 0.477 4.817 4.340 -0.001 0.000 0.272 408 L C 1.425 178.250 176.870 -0.075 0.000 1.182 408 L CA 2.478 57.268 54.840 -0.083 0.000 0.858 408 L CB 0.571 42.597 42.059 -0.056 0.000 1.120 408 L HN 2.063 nan 8.230 nan 0.000 0.474 409 G N 2.489 111.256 108.800 -0.053 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 0.756 175.587 174.900 -0.115 0.000 1.033 409 G CA -0.073 45.004 45.100 -0.038 0.000 0.620 409 G HN 2.090 nan 8.290 nan 0.000 0.517 410 G N -1.192 107.443 108.800 -0.275 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 1.369 176.044 174.900 -0.375 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 1.494 110.023 108.800 -0.453 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 2.067 176.884 174.900 -0.138 0.000 1.210 411 G CA 2.836 47.806 45.100 -0.216 0.000 0.783 411 G HN 1.983 nan 8.290 nan 0.000 0.609 412 T N 0.371 114.864 114.554 -0.102 0.000 2.652 412 T HA 0.001 4.351 4.350 -0.001 0.000 0.267 412 T C 2.483 177.143 174.700 -0.066 0.000 1.039 412 T CA 2.370 64.432 62.100 -0.063 0.000 1.153 412 T CB -0.938 67.927 68.868 -0.005 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 -0.045 0.000 0.768 413 G HN 0.522 nan 8.290 nan 0.000 0.560 414 V N 1.081 120.968 119.914 -0.044 0.000 2.282 414 V HA -0.222 3.898 4.120 -0.001 0.000 0.249 414 V C 2.623 178.710 176.094 -0.012 0.000 1.057 414 V CA 1.877 64.176 62.300 -0.002 0.000 1.032 414 V CB -0.768 31.059 31.823 0.006 0.000 0.645 414 V HN 0.450 nan 8.190 nan 0.000 0.447 415 L N -0.421 120.773 121.223 -0.048 0.000 1.929 415 L HA -0.260 4.080 4.340 -0.001 0.000 0.229 415 L C 2.453 179.295 176.870 -0.047 0.000 1.086 415 L CA 2.151 56.953 54.840 -0.063 0.000 0.798 415 L CB -0.499 41.510 42.059 -0.082 0.000 0.898 415 L HN 0.211 nan 8.230 nan 0.000 0.436 416 L N -0.569 120.619 121.223 -0.058 0.000 2.077 416 L HA -0.406 3.933 4.340 -0.001 0.000 0.231 416 L C 2.479 179.336 176.870 -0.021 0.000 1.100 416 L CA 2.365 57.169 54.840 -0.060 0.000 0.819 416 L CB -1.564 40.450 42.059 -0.076 0.000 0.913 416 L HN 0.519 nan 8.230 nan 0.000 0.446 417 T N -0.342 114.209 114.554 -0.006 0.000 2.570 417 T HA -0.239 4.110 4.350 -0.001 0.000 0.266 417 T C 1.924 176.656 174.700 0.053 0.000 1.071 417 T CA 2.007 64.122 62.100 0.025 0.000 1.172 417 T CB -0.518 68.374 68.868 0.040 0.000 0.864 417 T HN 0.127 nan 8.240 nan 0.000 0.421 418 V N 1.399 121.341 119.914 0.047 0.000 2.317 418 V HA -0.245 3.875 4.120 -0.001 0.000 0.251 418 V C 2.691 178.828 176.094 0.072 0.000 1.065 418 V CA 2.249 64.573 62.300 0.040 0.000 1.049 418 V CB -0.959 30.811 31.823 -0.088 0.000 0.651 418 V HN 0.458 nan 8.190 nan 0.000 0.450 419 S N -0.140 115.601 115.700 0.069 0.000 2.338 419 S HA -0.092 4.378 4.470 -0.001 0.000 0.218 419 S C 1.883 176.623 174.600 0.232 0.000 1.032 419 S CA 1.778 60.075 58.200 0.161 0.000 0.999 419 S CB -0.388 62.876 63.200 0.107 0.000 0.905 419 S HN 0.521 nan 8.310 nan 0.000 0.439 420 I N 1.539 122.192 120.570 0.138 0.000 2.236 420 I HA -0.190 3.980 4.170 -0.001 0.000 0.249 420 I C 2.172 178.370 176.117 0.134 0.000 1.102 420 I CA 1.008 62.385 61.300 0.128 0.000 1.365 420 I CB -0.660 37.362 38.000 0.038 0.000 1.051 420 I HN 0.145 nan 8.210 nan 0.000 0.420 421 V N -0.044 119.949 119.914 0.131 0.000 2.358 421 V HA -0.296 3.823 4.120 -0.001 0.000 0.246 421 V C 2.276 178.496 176.094 0.210 0.000 1.047 421 V CA 1.867 64.248 62.300 0.135 0.000 1.035 421 V CB -0.711 31.187 31.823 0.125 0.000 0.658 421 V HN 0.393 nan 8.190 nan 0.000 0.452 422 Y N 2.001 122.366 120.300 0.109 0.000 2.220 422 Y HA -0.175 4.374 4.550 -0.001 0.000 0.291 422 Y C 2.718 178.705 175.900 0.146 0.000 1.129 422 Y CA 1.870 60.061 58.100 0.151 0.000 1.161 422 Y CB -0.274 38.254 38.460 0.113 0.000 0.997 422 Y HN 0.292 nan 8.280 nan 0.000 0.522 423 R N -0.283 120.293 120.500 0.126 0.000 2.237 423 R HA -0.146 4.194 4.340 -0.001 0.000 0.219 423 R C 1.962 178.223 176.300 -0.066 0.000 1.080 423 R CA 1.759 57.817 56.100 -0.069 0.000 0.995 423 R CB -0.645 29.727 30.300 0.121 0.000 0.875 423 R HN 0.431 nan 8.270 nan 0.000 0.462 424 M N 0.103 119.717 119.600 0.024 0.000 2.476 424 M HA -0.014 4.466 4.480 -0.001 0.000 0.262 424 M C 1.531 177.852 176.300 0.036 0.000 1.111 424 M CA 0.854 56.165 55.300 0.018 0.000 1.127 424 M CB 0.075 32.698 32.600 0.039 0.000 1.376 424 M HN 0.259 nan 8.290 nan 0.000 0.465 425 Y N 1.013 121.238 120.300 -0.125 0.000 2.206 425 Y HA -0.075 4.474 4.550 -0.001 0.000 0.292 425 Y C 1.764 177.556 175.900 -0.180 0.000 1.123 425 Y CA 1.690 59.716 58.100 -0.125 0.000 1.142 425 Y CB -0.487 37.897 38.460 -0.128 0.000 1.006 425 Y HN 0.252 nan 8.280 nan 0.000 0.518 426 E N 0.250 120.144 120.200 -0.510 0.000 2.058 426 E HA -0.347 4.003 4.350 -0.001 0.000 0.194 426 E C 2.178 178.588 176.600 -0.318 0.000 0.997 426 E CA 1.670 57.722 56.400 -0.580 0.000 0.801 426 E CB -0.313 29.085 29.700 -0.503 0.000 0.746 426 E HN 0.596 nan 8.360 nan 0.000 0.450 427 Q N 0.782 120.466 119.800 -0.194 0.000 2.077 427 Q HA -0.173 4.167 4.340 -0.001 0.000 0.206 427 Q C 2.242 178.223 176.000 -0.032 0.000 0.989 427 Q CA 1.285 57.029 55.803 -0.098 0.000 0.853 427 Q CB -0.106 28.593 28.738 -0.066 0.000 0.907 427 Q HN 0.281 nan 8.270 nan 0.000 0.418 428 L N 0.005 121.224 121.223 -0.008 0.000 2.265 428 L HA -0.182 4.158 4.340 -0.001 0.000 0.215 428 L C 1.987 178.941 176.870 0.141 0.000 1.117 428 L CA 0.595 55.520 54.840 0.141 0.000 0.782 428 L CB -0.214 41.945 42.059 0.166 0.000 0.914 428 L HN 0.370 nan 8.230 nan 0.000 0.441 429 L N -1.324 119.849 121.223 -0.084 0.000 2.189 429 L HA -0.046 4.294 4.340 -0.001 0.000 0.199 429 L C 2.586 179.396 176.870 -0.099 0.000 1.074 429 L CA 0.547 55.301 54.840 -0.143 0.000 0.783 429 L CB -0.464 41.406 42.059 -0.314 0.000 0.955 429 L HN 0.101 nan 8.230 nan 0.000 0.460 430 R N 0.146 120.583 120.500 -0.106 0.000 2.226 430 R HA -0.179 4.160 4.340 -0.001 0.000 0.246 430 R C 2.003 178.296 176.300 -0.011 0.000 1.161 430 R CA 1.067 57.127 56.100 -0.068 0.000 0.997 430 R CB -0.052 30.204 30.300 -0.073 0.000 0.870 430 R HN 0.425 nan 8.270 nan 0.000 0.465 431 E N 0.255 120.494 120.200 0.064 0.000 2.057 431 E HA -0.120 4.230 4.350 -0.001 0.000 0.190 431 E C 1.689 178.265 176.600 -0.039 0.000 0.969 431 E CA 0.541 57.056 56.400 0.192 0.000 0.812 431 E CB -0.209 29.812 29.700 0.535 0.000 0.777 431 E HN 0.209 nan 8.360 nan 0.000 0.455 432 K N 1.329 121.558 120.400 -0.284 0.000 2.293 432 K HA -0.139 4.180 4.320 -0.001 0.000 0.204 432 K C 1.798 178.202 176.600 -0.327 0.000 1.045 432 K CA 1.075 56.984 56.287 -0.631 0.000 0.933 432 K CB 0.190 32.428 32.500 -0.437 0.000 0.736 432 K HN -0.065 nan 8.250 nan 0.000 0.463 433 V N -0.314 119.495 119.914 -0.175 0.000 2.581 433 V HA -0.079 4.041 4.120 -0.001 0.000 0.240 433 V C 1.905 177.958 176.094 -0.068 0.000 1.054 433 V CA 1.328 63.564 62.300 -0.108 0.000 1.076 433 V CB 0.239 32.024 31.823 -0.064 0.000 0.748 433 V HN 0.239 nan 8.190 nan 0.000 0.474 434 S N 0.122 115.801 115.700 -0.036 0.000 2.493 434 S HA -0.207 4.262 4.470 -0.001 0.000 0.243 434 S C 1.641 176.233 174.600 -0.013 0.000 0.991 434 S CA 1.285 59.484 58.200 -0.001 0.000 0.957 434 S CB -0.294 62.917 63.200 0.018 0.000 0.756 434 S HN 0.607 nan 8.310 nan 0.000 0.521 435 E N 0.024 120.189 120.200 -0.058 0.000 2.416 435 E HA 0.157 4.506 4.350 -0.001 0.000 0.189 435 E C 0.850 177.391 176.600 -0.098 0.000 1.091 435 E CA 0.163 56.522 56.400 -0.067 0.000 0.889 435 E CB 0.006 29.624 29.700 -0.136 0.000 1.015 435 E HN 0.252 nan 8.360 nan 0.000 0.479 436 L N -0.811 120.346 121.223 -0.110 0.000 2.920 436 L HA 0.203 4.543 4.340 -0.001 0.000 0.168 436 L C 0.142 176.887 176.870 -0.208 0.000 1.141 436 L CA 0.339 55.060 54.840 -0.197 0.000 0.859 436 L CB 0.024 41.913 42.059 -0.283 0.000 1.398 436 L HN 0.095 nan 8.230 nan 0.000 0.517 437 H N 1.285 120.333 119.070 -0.038 0.000 3.008 437 H HA 0.263 4.818 4.556 -0.001 0.000 0.268 437 H C -1.922 173.392 175.328 -0.023 0.000 1.323 437 H CA -2.095 53.935 56.048 -0.030 0.000 1.401 437 H CB 0.021 29.764 29.762 -0.033 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 0.328 177.654 177.300 0.042 0.000 1.670 438 P CA 0.384 63.509 63.100 0.042 0.000 1.146 438 P CB 0.320 32.034 31.700 0.023 0.000 1.954 439 A N 1.869 124.715 122.820 0.043 0.000 2.373 439 A HA 0.018 4.338 4.320 -0.001 0.000 0.190 439 A C 0.825 178.415 177.584 0.010 0.000 1.544 439 A CA -0.187 51.864 52.037 0.022 0.000 1.699 439 A CB -0.763 18.249 19.000 0.019 0.000 1.614 439 A HN 0.291 nan 8.150 nan 0.000 0.667 440 I N 0.222 120.796 120.570 0.007 0.000 2.908 440 I HA 0.400 4.570 4.170 -0.001 0.000 0.291 440 I C 0.800 176.915 176.117 -0.003 0.000 0.976 440 I CA 0.590 61.885 61.300 -0.009 0.000 2.557 440 I CB -0.205 37.778 38.000 -0.028 0.000 1.609 440 I HN 0.285 nan 8.210 nan 0.000 1.132 441 A N 3.474 126.292 122.820 -0.002 0.000 2.476 441 A HA 0.269 4.588 4.320 -0.001 0.000 0.263 441 A C 1.302 178.879 177.584 -0.010 0.000 1.342 441 A CA -0.235 51.800 52.037 -0.004 0.000 0.926 441 A CB -0.253 18.747 19.000 -0.001 0.000 1.019 441 A HN 0.732 nan 8.150 nan 0.000 0.515 442 K N -1.019 119.372 120.400 -0.014 0.000 2.608 442 K HA 0.293 4.612 4.320 -0.001 0.000 0.209 442 K C -0.103 176.484 176.600 -0.022 0.000 1.369 442 K CA -0.137 56.139 56.287 -0.018 0.000 1.029 442 K CB 0.441 32.932 32.500 -0.016 0.000 1.139 442 K HN 0.359 nan 8.250 nan 0.000 0.623 443 L N 0.000 121.208 121.223 -0.024 0.000 2.949 443 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 443 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 443 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 443 L HN 0.000 nan 8.230 nan 0.000 0.502