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 2i6a_1_A DATA FIRST_RESID 3 DATA SEQUENCE SVRENILFGM GNPLLDISAV VDKDFLDKYS LKPNDQILAE DKHKELFDEL DATA SEQUENCE VKKFKVEYHA GGSTQNSIKV AQWMIQQPHK AATFFGCIGI DKFGEILKRK DATA SEQUENCE AAEAHVDAHY YEQNEQPTGT CAACITGDNR SLIANLAAAN CYKKEKHLDL DATA SEQUENCE EKNWMLVEKA RVCYIAGFFL TVSPESVLKV AHHASENNRI FTLNLSAPFI DATA SEQUENCE SQFYKESLMK VMPYVDILFG NETEAATFAR EQGFETKDIK EIAKKTQALP DATA SEQUENCE KMNSKRQRIV IFTQGRDDTI MATESEVTAF AVLDQDQKEI IDTNGAGDAF DATA SEQUENCE VGGFLSQLVS DKPLTECIRA GHYAASIIIR RTGCTFPEKP DFH 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.581 174.600 -0.031 0.000 1.055 3 S CA 0.000 58.177 58.200 -0.039 0.000 1.107 3 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 4 V N 1.043 120.939 119.914 -0.031 0.000 2.540 4 V HA 0.917 5.041 4.120 0.007 0.000 0.302 4 V C 0.225 176.311 176.094 -0.013 0.000 1.035 4 V CA -0.982 61.305 62.300 -0.020 0.000 0.873 4 V CB 1.596 33.407 31.823 -0.021 0.000 0.992 4 V HN 0.610 nan 8.190 nan 0.000 0.428 5 R N 2.993 123.490 120.500 -0.004 0.000 2.652 5 R HA 0.404 4.748 4.340 0.007 0.000 0.271 5 R C 0.038 176.347 176.300 0.016 0.000 1.129 5 R CA -0.292 55.810 56.100 0.003 0.000 1.200 5 R CB 0.103 30.407 30.300 0.005 0.000 1.146 5 R HN 0.936 nan 8.270 nan 0.000 0.581 6 E N 0.144 120.360 120.200 0.026 0.000 2.398 6 E HA 0.070 4.424 4.350 0.007 0.000 0.263 6 E C -0.655 175.976 176.600 0.052 0.000 1.046 6 E CA -0.121 56.307 56.400 0.046 0.000 0.908 6 E CB 0.028 29.765 29.700 0.062 0.000 0.963 6 E HN 0.643 nan 8.360 nan 0.000 0.431 7 N N 0.150 118.890 118.700 0.066 0.000 2.776 7 N HA -0.224 4.520 4.740 0.007 0.000 0.250 7 N C 0.401 175.945 175.510 0.056 0.000 1.112 7 N CA 0.677 53.771 53.050 0.073 0.000 0.733 7 N CB -1.279 37.253 38.487 0.075 0.000 1.097 7 N HN 0.669 nan 8.380 nan 0.000 0.558 8 I N -0.327 120.270 120.570 0.046 0.000 2.617 8 I HA 0.017 4.191 4.170 0.007 0.000 0.256 8 I C 0.301 176.450 176.117 0.053 0.000 1.167 8 I CA 0.893 62.216 61.300 0.039 0.000 1.469 8 I CB 0.256 38.270 38.000 0.023 0.000 1.098 8 I HN 0.219 nan 8.210 nan 0.000 0.436 9 L N 1.520 122.778 121.223 0.058 0.000 2.333 9 L HA 0.348 4.692 4.340 0.007 0.000 0.280 9 L C -1.530 175.390 176.870 0.083 0.000 1.004 9 L CA -0.633 54.246 54.840 0.065 0.000 0.820 9 L CB 1.885 43.962 42.059 0.030 0.000 1.247 9 L HN -0.023 nan 8.230 nan 0.000 0.416 10 F N 4.122 124.041 119.950 -0.051 0.000 2.482 10 F HA 0.783 5.314 4.527 0.007 0.000 0.331 10 F C -0.088 175.651 175.800 -0.101 0.000 1.115 10 F CA -0.387 57.532 58.000 -0.134 0.000 0.955 10 F CB 1.890 40.763 39.000 -0.211 0.000 1.136 10 F HN 0.393 nan 8.300 nan 0.000 0.452 11 G N 6.703 114.798 108.800 -1.175 0.000 2.667 11 G HA2 0.636 4.600 3.960 0.007 0.000 0.298 11 G HA3 0.636 4.600 3.960 0.007 0.000 0.298 11 G C -1.825 172.362 174.900 -1.188 0.000 1.377 11 G CA -1.005 43.626 45.100 -0.782 0.000 0.964 11 G HN 0.922 nan 8.290 nan 0.000 0.493 12 M N 1.323 120.393 119.600 -0.883 0.000 2.470 12 M HA 0.860 5.344 4.480 0.007 0.000 0.285 12 M C -0.343 175.369 176.300 -0.979 0.000 1.213 12 M CA -0.495 54.129 55.300 -1.127 0.000 0.901 12 M CB 2.242 34.352 32.600 -0.817 0.000 1.718 12 M HN 1.359 nan 8.290 nan 0.000 0.469 13 G N 1.332 109.457 108.800 -1.124 0.000 2.450 13 G HA2 0.272 4.236 3.960 0.007 0.000 0.273 13 G HA3 0.272 4.236 3.960 0.007 0.000 0.273 13 G C -1.828 172.918 174.900 -0.256 0.000 1.221 13 G CA -0.769 43.900 45.100 -0.718 0.000 0.900 13 G HN 0.691 nan 8.290 nan 0.000 0.483 14 N N 2.540 121.342 118.700 0.170 0.000 2.521 14 N HA 0.384 5.128 4.740 0.007 0.000 0.236 14 N C -2.704 172.958 175.510 0.254 0.000 1.067 14 N CA -1.004 52.193 53.050 0.245 0.000 0.939 14 N CB 1.359 39.973 38.487 0.211 0.000 1.201 14 N HN 0.063 nan 8.380 nan 0.000 0.511 15 P HA 0.125 nan 4.420 nan 0.000 0.268 15 P C -0.226 177.163 177.300 0.148 0.000 1.282 15 P CA 0.298 63.587 63.100 0.316 0.000 0.880 15 P CB 0.349 32.322 31.700 0.455 0.000 0.971 16 L N 3.160 124.430 121.223 0.078 0.000 2.319 16 L HA 0.563 4.908 4.340 0.007 0.000 0.267 16 L C -0.051 176.818 176.870 -0.002 0.000 1.011 16 L CA -1.368 53.494 54.840 0.036 0.000 0.818 16 L CB 1.750 43.816 42.059 0.012 0.000 1.316 16 L HN 0.127 nan 8.230 nan 0.000 0.432 17 L N 1.541 122.753 121.223 -0.017 0.000 2.280 17 L HA 0.427 4.771 4.340 0.007 0.000 0.287 17 L C -0.815 176.030 176.870 -0.042 0.000 1.023 17 L CA -0.221 54.568 54.840 -0.085 0.000 0.819 17 L CB 0.906 42.801 42.059 -0.273 0.000 1.212 17 L HN 0.359 nan 8.230 nan 0.000 0.420 18 D N 6.520 126.910 120.400 -0.017 0.000 2.348 18 D HA 0.257 4.901 4.640 0.007 0.000 0.253 18 D C -0.066 176.222 176.300 -0.019 0.000 1.161 18 D CA 0.649 54.651 54.000 0.003 0.000 0.876 18 D CB 1.302 42.111 40.800 0.015 0.000 1.160 18 D HN 0.463 nan 8.370 nan 0.000 0.459 19 I N 2.242 122.795 120.570 -0.029 0.000 2.388 19 I HA 0.068 4.242 4.170 0.007 0.000 0.281 19 I C 0.188 176.209 176.117 -0.159 0.000 1.046 19 I CA -0.417 60.806 61.300 -0.128 0.000 1.187 19 I CB 0.660 38.663 38.000 0.005 0.000 1.351 19 I HN 0.202 nan 8.210 nan 0.000 0.472 20 S N 5.009 120.594 115.700 -0.192 0.000 2.532 20 S HA 0.959 5.433 4.470 0.007 0.000 0.301 20 S C -0.529 173.953 174.600 -0.197 0.000 1.083 20 S CA -0.610 57.489 58.200 -0.168 0.000 1.025 20 S CB 2.697 65.840 63.200 -0.095 0.000 1.056 20 S HN 0.699 nan 8.310 nan 0.000 0.494 21 A N 1.556 124.242 122.820 -0.224 0.000 2.599 21 A HA 0.613 4.937 4.320 0.007 0.000 0.294 21 A C -1.055 176.360 177.584 -0.280 0.000 1.055 21 A CA -0.808 51.094 52.037 -0.224 0.000 0.683 21 A CB 0.858 19.712 19.000 -0.243 0.000 1.278 21 A HN 1.158 nan 8.150 nan 0.000 0.412 22 V N 1.801 121.600 119.914 -0.192 0.000 2.488 22 V HA 0.488 4.612 4.120 0.007 0.000 0.277 22 V C 0.695 176.622 176.094 -0.279 0.000 1.046 22 V CA 0.138 62.329 62.300 -0.182 0.000 0.986 22 V CB 0.428 32.209 31.823 -0.070 0.000 0.989 22 V HN 1.313 nan 8.190 nan 0.000 0.475 23 V N 1.606 121.274 119.914 -0.410 0.000 3.181 23 V HA 0.813 4.937 4.120 0.007 0.000 0.314 23 V C -0.780 175.238 176.094 -0.127 0.000 1.173 23 V CA -0.930 61.005 62.300 -0.608 0.000 1.052 23 V CB 2.345 33.447 31.823 -1.201 0.000 1.123 23 V HN 0.838 nan 8.190 nan 0.000 0.454 24 D N -0.572 119.859 120.400 0.051 0.000 2.340 24 D HA 0.254 4.898 4.640 0.007 0.000 0.240 24 D C 0.439 176.832 176.300 0.155 0.000 1.001 24 D CA -0.744 53.337 54.000 0.135 0.000 0.888 24 D CB 2.456 43.378 40.800 0.204 0.000 1.310 24 D HN 0.708 nan 8.370 nan 0.000 0.474 25 K N 0.337 120.804 120.400 0.112 0.000 2.442 25 K HA -0.191 4.133 4.320 0.007 0.000 0.200 25 K C 0.368 177.050 176.600 0.136 0.000 1.045 25 K CA 1.462 57.813 56.287 0.107 0.000 0.937 25 K CB 0.058 32.601 32.500 0.071 0.000 0.757 25 K HN 0.277 nan 8.250 nan 0.000 0.474 26 D N -0.512 119.991 120.400 0.171 0.000 2.289 26 D HA -0.087 4.557 4.640 0.007 0.000 0.207 26 D C 1.241 177.679 176.300 0.230 0.000 0.966 26 D CA 0.561 54.660 54.000 0.165 0.000 0.868 26 D CB -0.050 40.841 40.800 0.151 0.000 0.943 26 D HN 0.237 nan 8.370 nan 0.000 0.514 27 F N 0.948 120.988 119.950 0.150 0.000 2.187 27 F HA 0.050 4.582 4.527 0.007 0.000 0.295 27 F C 1.986 177.908 175.800 0.203 0.000 1.091 27 F CA 0.762 58.883 58.000 0.202 0.000 1.308 27 F CB 0.037 39.102 39.000 0.107 0.000 1.030 27 F HN -0.166 nan 8.300 nan 0.000 0.487 28 L N -0.184 121.237 121.223 0.330 0.000 2.141 28 L HA -0.189 4.155 4.340 0.007 0.000 0.209 28 L C 1.552 178.506 176.870 0.140 0.000 1.094 28 L CA 1.359 56.324 54.840 0.208 0.000 0.763 28 L CB -0.723 41.421 42.059 0.142 0.000 0.908 28 L HN 0.092 nan 8.230 nan 0.000 0.437 29 D N -0.398 120.066 120.400 0.107 0.000 2.249 29 D HA -0.093 4.551 4.640 0.007 0.000 0.205 29 D C 2.070 178.366 176.300 -0.007 0.000 0.962 29 D CA 0.627 54.659 54.000 0.053 0.000 0.860 29 D CB 0.121 40.947 40.800 0.044 0.000 0.955 29 D HN -0.046 nan 8.370 nan 0.000 0.505 30 K N -0.538 119.834 120.400 -0.047 0.000 2.211 30 K HA -0.034 4.290 4.320 0.007 0.000 0.203 30 K C 0.777 177.119 176.600 -0.430 0.000 1.050 30 K CA 0.841 56.972 56.287 -0.259 0.000 0.945 30 K CB -0.111 32.169 32.500 -0.367 0.000 0.732 30 K HN 0.299 nan 8.250 nan 0.000 0.451 31 Y N -0.243 119.986 120.300 -0.118 0.000 2.481 31 Y HA 0.110 4.664 4.550 0.008 0.000 0.247 31 Y C 0.284 176.199 175.900 0.025 0.000 1.151 31 Y CA 0.139 58.203 58.100 -0.060 0.000 1.238 31 Y CB 0.308 38.712 38.460 -0.093 0.000 1.179 31 Y HN 0.010 nan 8.280 nan 0.000 0.524 32 S N -0.478 115.290 115.700 0.113 0.000 3.682 32 S HA -0.226 4.248 4.470 0.007 0.000 0.354 32 S C -0.307 174.368 174.600 0.126 0.000 1.034 32 S CA 0.224 58.479 58.200 0.093 0.000 1.084 32 S CB -2.740 60.495 63.200 0.059 0.000 0.903 32 S HN 0.359 nan 8.310 nan 0.000 0.470 33 L N 0.270 121.571 121.223 0.129 0.000 2.416 33 L HA 0.557 4.901 4.340 0.007 0.000 0.262 33 L C 0.872 177.788 176.870 0.077 0.000 1.093 33 L CA -0.840 54.061 54.840 0.102 0.000 0.801 33 L CB 0.672 42.781 42.059 0.084 0.000 1.191 33 L HN 0.179 nan 8.230 nan 0.000 0.459 34 K N 1.690 122.128 120.400 0.063 0.000 2.182 34 K HA 0.278 4.602 4.320 0.007 0.000 0.262 34 K C -1.674 174.950 176.600 0.040 0.000 0.957 34 K CA -1.689 54.630 56.287 0.053 0.000 0.842 34 K CB 1.872 34.406 32.500 0.056 0.000 1.099 34 K HN 0.271 nan 8.250 nan 0.000 0.438 35 P HA -0.224 nan 4.420 nan 0.000 0.218 35 P C -0.293 177.013 177.300 0.010 0.000 1.154 35 P CA 1.570 64.681 63.100 0.019 0.000 0.872 35 P CB 0.198 31.908 31.700 0.018 0.000 0.790 36 N N -0.460 118.252 118.700 0.019 0.000 2.504 36 N HA 0.403 5.147 4.740 0.007 0.000 0.280 36 N C -1.532 174.000 175.510 0.037 0.000 1.052 36 N CA -0.395 52.666 53.050 0.019 0.000 0.887 36 N CB 1.094 39.589 38.487 0.014 0.000 1.323 36 N HN -0.152 nan 8.380 nan 0.000 0.509 37 D N 0.871 121.300 120.400 0.047 0.000 2.808 37 D HA 0.266 4.910 4.640 0.007 0.000 0.294 37 D C -1.773 174.589 176.300 0.103 0.000 1.278 37 D CA -0.229 53.820 54.000 0.081 0.000 0.756 37 D CB 1.006 41.854 40.800 0.080 0.000 1.271 37 D HN 0.351 nan 8.370 nan 0.000 0.425 38 Q N 0.298 120.203 119.800 0.176 0.000 2.289 38 Q HA 0.708 5.052 4.340 0.007 0.000 0.270 38 Q C -0.913 175.287 176.000 0.334 0.000 1.038 38 Q CA -0.741 55.211 55.803 0.248 0.000 0.812 38 Q CB 2.676 31.625 28.738 0.351 0.000 1.300 38 Q HN 0.553 nan 8.270 nan 0.000 0.427 39 I N -1.282 119.397 120.570 0.181 0.000 3.066 39 I HA 0.534 4.708 4.170 0.007 0.000 0.307 39 I C -1.713 174.305 176.117 -0.166 0.000 1.366 39 I CA -1.284 59.991 61.300 -0.042 0.000 0.972 39 I CB 1.712 39.678 38.000 -0.056 0.000 1.307 39 I HN 0.478 nan 8.210 nan 0.000 0.470 40 L N 3.096 124.088 121.223 -0.386 0.000 2.357 40 L HA 0.657 5.001 4.340 0.007 0.000 0.273 40 L C 0.792 177.612 176.870 -0.083 0.000 1.080 40 L CA -0.780 53.945 54.840 -0.192 0.000 0.803 40 L CB 1.547 43.490 42.059 -0.193 0.000 1.174 40 L HN 0.849 nan 8.230 nan 0.000 0.443 41 A N 3.173 126.001 122.820 0.012 0.000 2.520 41 A HA 0.225 4.549 4.320 0.007 0.000 0.245 41 A C 0.168 177.896 177.584 0.240 0.000 1.072 41 A CA -0.089 52.039 52.037 0.152 0.000 0.761 41 A CB -0.024 19.087 19.000 0.185 0.000 1.004 41 A HN 0.761 nan 8.150 nan 0.000 0.499 42 E N 1.635 122.145 120.200 0.517 0.000 2.390 42 E HA 0.181 4.535 4.350 0.007 0.000 0.249 42 E C -0.382 176.276 176.600 0.097 0.000 0.981 42 E CA -0.949 55.567 56.400 0.193 0.000 0.860 42 E CB 0.550 30.300 29.700 0.084 0.000 1.278 42 E HN 0.611 nan 8.360 nan 0.000 0.416 43 D N 0.726 121.130 120.400 0.006 0.000 2.182 43 D HA -0.137 4.507 4.640 0.007 0.000 0.201 43 D C 1.323 177.601 176.300 -0.036 0.000 0.986 43 D CA 1.232 55.231 54.000 -0.002 0.000 0.847 43 D CB 0.102 40.892 40.800 -0.018 0.000 0.942 43 D HN 0.374 nan 8.370 nan 0.000 0.467 44 K N -0.285 120.011 120.400 -0.173 0.000 2.555 44 K HA -0.046 4.278 4.320 0.007 0.000 0.193 44 K C 0.870 177.366 176.600 -0.173 0.000 1.032 44 K CA 0.693 56.845 56.287 -0.225 0.000 1.004 44 K CB 0.029 32.326 32.500 -0.338 0.000 0.804 44 K HN 0.285 nan 8.250 nan 0.000 0.496 45 H N 0.800 119.982 119.070 0.186 0.000 2.855 45 H HA 0.196 4.756 4.556 0.007 0.000 0.259 45 H C 1.284 176.790 175.328 0.296 0.000 0.972 45 H CA -0.198 55.996 56.048 0.244 0.000 1.213 45 H CB 0.420 30.307 29.762 0.208 0.000 1.451 45 H HN 0.115 nan 8.280 nan 0.000 0.484 46 K N 1.211 121.806 120.400 0.325 0.000 2.127 46 K HA -0.241 4.083 4.320 0.007 0.000 0.212 46 K C 1.800 178.587 176.600 0.313 0.000 1.050 46 K CA 1.756 58.203 56.287 0.266 0.000 0.929 46 K CB 0.059 32.645 32.500 0.144 0.000 0.715 46 K HN 0.344 nan 8.250 nan 0.000 0.457 47 E N 0.825 121.211 120.200 0.310 0.000 2.427 47 E HA -0.081 4.273 4.350 0.007 0.000 0.196 47 E C 1.850 178.662 176.600 0.354 0.000 1.028 47 E CA -0.001 56.586 56.400 0.312 0.000 0.864 47 E CB 0.114 29.970 29.700 0.261 0.000 0.813 47 E HN 0.297 nan 8.360 nan 0.000 0.514 48 L N -0.323 121.007 121.223 0.178 0.000 2.240 48 L HA -0.007 4.337 4.340 0.007 0.000 0.211 48 L C 1.396 178.127 176.870 -0.232 0.000 1.106 48 L CA 0.720 55.222 54.840 -0.562 0.000 0.793 48 L CB -0.054 41.270 42.059 -1.225 0.000 0.927 48 L HN 0.091 nan 8.230 nan 0.000 0.446 49 F N 0.089 120.062 119.950 0.039 0.000 2.219 49 F HA -0.100 4.430 4.527 0.006 0.000 0.294 49 F C 2.271 178.155 175.800 0.140 0.000 1.086 49 F CA 0.878 58.932 58.000 0.090 0.000 1.330 49 F CB -0.396 38.655 39.000 0.085 0.000 1.047 49 F HN 0.062 nan 8.300 nan 0.000 0.495 50 D N 0.530 121.119 120.400 0.315 0.000 2.104 50 D HA -0.215 4.429 4.640 0.007 0.000 0.194 50 D C 2.077 178.518 176.300 0.235 0.000 0.994 50 D CA 1.750 55.894 54.000 0.240 0.000 0.830 50 D CB -0.456 40.461 40.800 0.194 0.000 0.959 50 D HN 0.514 nan 8.370 nan 0.000 0.452 51 E N 0.382 120.744 120.200 0.269 0.000 2.285 51 E HA -0.116 4.238 4.350 0.007 0.000 0.194 51 E C 2.181 179.043 176.600 0.436 0.000 0.997 51 E CA 0.225 56.820 56.400 0.325 0.000 0.845 51 E CB -0.228 29.690 29.700 0.362 0.000 0.782 51 E HN 0.148 nan 8.360 nan 0.000 0.491 52 L N 1.169 122.633 121.223 0.402 0.000 1.994 52 L HA -0.132 4.212 4.340 0.007 0.000 0.208 52 L C 2.246 179.262 176.870 0.243 0.000 1.071 52 L CA 1.564 56.571 54.840 0.278 0.000 0.745 52 L CB -0.368 41.705 42.059 0.024 0.000 0.892 52 L HN 0.109 nan 8.230 nan 0.000 0.431 53 V N -0.729 119.301 119.914 0.193 0.000 2.667 53 V HA -0.170 3.954 4.120 0.007 0.000 0.252 53 V C 2.401 178.588 176.094 0.155 0.000 1.065 53 V CA 1.763 64.164 62.300 0.167 0.000 1.083 53 V CB -0.898 31.051 31.823 0.210 0.000 0.692 53 V HN 0.437 nan 8.190 nan 0.000 0.468 54 K N 0.342 120.839 120.400 0.161 0.000 2.137 54 K HA 0.038 4.362 4.320 0.007 0.000 0.202 54 K C 1.950 178.580 176.600 0.051 0.000 1.052 54 K CA 0.763 57.115 56.287 0.109 0.000 0.961 54 K CB -0.038 32.526 32.500 0.108 0.000 0.741 54 K HN 0.331 nan 8.250 nan 0.000 0.452 55 K N -0.406 120.022 120.400 0.047 0.000 2.367 55 K HA 0.164 4.488 4.320 0.007 0.000 0.194 55 K C -0.376 175.919 176.600 -0.507 0.000 1.027 55 K CA 0.194 56.344 56.287 -0.229 0.000 1.075 55 K CB 0.447 32.743 32.500 -0.339 0.000 0.845 55 K HN -0.067 nan 8.250 nan 0.000 0.529 56 F N 0.082 120.008 119.950 -0.039 0.000 2.675 56 F HA 0.336 4.867 4.527 0.006 0.000 0.324 56 F C -0.089 175.665 175.800 -0.077 0.000 1.106 56 F CA -1.179 56.768 58.000 -0.089 0.000 0.970 56 F CB 1.167 40.054 39.000 -0.188 0.000 1.385 56 F HN -0.488 nan 8.300 nan 0.000 0.489 57 K N 1.626 122.103 120.400 0.128 0.000 2.222 57 K HA 0.355 4.680 4.320 0.007 0.000 0.243 57 K C -0.681 175.904 176.600 -0.024 0.000 1.160 57 K CA -0.239 56.069 56.287 0.035 0.000 1.090 57 K CB 0.698 33.211 32.500 0.022 0.000 1.694 57 K HN 0.398 nan 8.250 nan 0.000 0.361 58 V N 2.045 121.919 119.914 -0.067 0.000 2.881 58 V HA 0.137 4.261 4.120 0.007 0.000 0.303 58 V C -0.172 175.728 176.094 -0.325 0.000 1.070 58 V CA 0.067 62.242 62.300 -0.208 0.000 1.074 58 V CB 1.266 32.938 31.823 -0.251 0.000 1.012 58 V HN 0.605 nan 8.190 nan 0.000 0.482 59 E N 3.192 123.145 120.200 -0.412 0.000 2.312 59 E HA 0.476 4.830 4.350 0.007 0.000 0.267 59 E C -2.008 174.194 176.600 -0.664 0.000 0.894 59 E CA -0.599 55.537 56.400 -0.440 0.000 0.773 59 E CB 2.406 32.007 29.700 -0.166 0.000 1.241 59 E HN 0.679 nan 8.360 nan 0.000 0.432 60 Y N 1.097 121.204 120.300 -0.322 0.000 2.328 60 Y HA 0.370 4.925 4.550 0.008 0.000 0.337 60 Y C -0.146 175.392 175.900 -0.602 0.000 0.966 60 Y CA -0.646 57.229 58.100 -0.376 0.000 1.136 60 Y CB 1.193 39.451 38.460 -0.336 0.000 1.170 60 Y HN 0.332 nan 8.280 nan 0.000 0.470 61 H N 1.365 120.421 119.070 -0.023 0.000 2.759 61 H HA 0.545 5.105 4.556 0.007 0.000 0.354 61 H C -0.625 174.654 175.328 -0.082 0.000 1.074 61 H CA -1.121 54.890 56.048 -0.063 0.000 1.226 61 H CB 2.003 31.716 29.762 -0.082 0.000 1.648 61 H HN 0.837 nan 8.280 nan 0.000 0.529 62 A N 2.616 125.442 122.820 0.010 0.000 2.524 62 A HA 0.456 4.780 4.320 0.007 0.000 0.250 62 A C 0.850 178.413 177.584 -0.035 0.000 1.078 62 A CA 0.826 52.841 52.037 -0.037 0.000 0.761 62 A CB -0.022 18.943 19.000 -0.059 0.000 1.012 62 A HN 0.814 nan 8.150 nan 0.000 0.500 63 G N 0.353 109.128 108.800 -0.043 0.000 3.257 63 G HA2 0.783 4.747 3.960 0.007 0.000 0.205 63 G HA3 0.783 4.747 3.960 0.007 0.000 0.205 63 G C 0.220 175.086 174.900 -0.057 0.000 1.234 63 G CA -0.278 44.792 45.100 -0.050 0.000 0.918 63 G HN 2.290 nan 8.290 nan 0.000 0.602 64 G N -1.330 107.443 108.800 -0.045 0.000 3.421 64 G HA2 0.240 4.204 3.960 0.007 0.000 0.686 64 G HA3 0.240 4.204 3.960 0.007 0.000 0.686 64 G C 0.714 175.606 174.900 -0.012 0.000 1.056 64 G CA 0.670 45.759 45.100 -0.019 0.000 0.891 64 G HN 1.658 nan 8.290 nan 0.000 0.514 65 S N 1.421 117.156 115.700 0.058 0.000 2.392 65 S HA -0.198 4.276 4.470 0.007 0.000 0.225 65 S C 2.649 177.312 174.600 0.106 0.000 1.041 65 S CA 3.018 61.302 58.200 0.141 0.000 1.100 65 S CB -0.552 62.876 63.200 0.379 0.000 1.029 65 S HN 1.324 nan 8.310 nan 0.000 0.424 66 T N 1.772 116.412 114.554 0.143 0.000 2.699 66 T HA -0.180 4.174 4.350 0.007 0.000 0.268 66 T C 1.999 176.689 174.700 -0.017 0.000 1.036 66 T CA 1.804 63.987 62.100 0.139 0.000 1.147 66 T CB -0.527 68.395 68.868 0.089 0.000 0.862 66 T HN 0.527 nan 8.240 nan 0.000 0.446 67 Q N 0.555 120.198 119.800 -0.261 0.000 2.030 67 Q HA -0.180 4.164 4.340 0.007 0.000 0.204 67 Q C 2.306 178.068 176.000 -0.398 0.000 0.986 67 Q CA 1.446 56.763 55.803 -0.809 0.000 0.843 67 Q CB -0.110 28.123 28.738 -0.842 0.000 0.904 67 Q HN 0.467 nan 8.270 nan 0.000 0.420 68 N N -0.132 118.438 118.700 -0.217 0.000 2.069 68 N HA -0.133 4.611 4.740 0.007 0.000 0.191 68 N C 1.890 177.319 175.510 -0.135 0.000 1.031 68 N CA 1.588 54.544 53.050 -0.157 0.000 0.852 68 N CB -0.469 37.957 38.487 -0.102 0.000 1.018 68 N HN 0.111 nan 8.380 nan 0.000 0.423 69 S N 1.442 117.086 115.700 -0.095 0.000 2.353 69 S HA -0.034 4.440 4.470 0.007 0.000 0.222 69 S C 2.045 176.579 174.600 -0.111 0.000 1.035 69 S CA 0.581 58.713 58.200 -0.114 0.000 1.025 69 S CB -0.179 62.950 63.200 -0.117 0.000 0.902 69 S HN 0.209 nan 8.310 nan 0.000 0.440 70 I N 2.104 122.613 120.570 -0.101 0.000 2.145 70 I HA -0.230 3.944 4.170 0.007 0.000 0.244 70 I C 2.213 178.276 176.117 -0.091 0.000 1.075 70 I CA 1.617 62.859 61.300 -0.096 0.000 1.332 70 I CB -1.059 36.873 38.000 -0.114 0.000 1.033 70 I HN 0.362 nan 8.210 nan 0.000 0.410 71 K N 0.194 120.514 120.400 -0.133 0.000 2.057 71 K HA -0.109 4.215 4.320 0.007 0.000 0.206 71 K C 2.140 178.725 176.600 -0.024 0.000 1.050 71 K CA 1.082 57.313 56.287 -0.094 0.000 0.935 71 K CB -0.249 32.162 32.500 -0.148 0.000 0.715 71 K HN 0.178 nan 8.250 nan 0.000 0.439 72 V N 1.669 121.553 119.914 -0.051 0.000 2.295 72 V HA -0.263 3.861 4.120 0.007 0.000 0.246 72 V C 2.448 178.619 176.094 0.128 0.000 1.049 72 V CA 1.988 64.295 62.300 0.012 0.000 1.024 72 V CB -0.760 31.028 31.823 -0.059 0.000 0.648 72 V HN 0.345 nan 8.190 nan 0.000 0.447 73 A N -0.012 122.825 122.820 0.030 0.000 1.859 73 A HA -0.369 3.955 4.320 0.007 0.000 0.217 73 A C 2.214 179.841 177.584 0.071 0.000 1.198 73 A CA 2.588 54.638 52.037 0.021 0.000 0.629 73 A CB -0.798 18.178 19.000 -0.039 0.000 0.830 73 A HN 0.561 nan 8.150 nan 0.000 0.446 74 Q N -1.429 118.417 119.800 0.077 0.000 2.152 74 Q HA -0.231 4.113 4.340 0.007 0.000 0.206 74 Q C 1.716 177.831 176.000 0.192 0.000 0.985 74 Q CA 2.337 58.206 55.803 0.110 0.000 0.863 74 Q CB -0.563 28.235 28.738 0.100 0.000 0.904 74 Q HN 0.752 nan 8.270 nan 0.000 0.422 75 W N 0.010 121.317 121.300 0.011 0.000 2.353 75 W HA -0.190 4.471 4.660 0.003 0.000 0.319 75 W C 1.706 178.246 176.519 0.034 0.000 1.207 75 W CA 1.974 59.337 57.345 0.031 0.000 1.291 75 W CB -0.375 29.089 29.460 0.007 0.000 1.159 75 W HN 0.144 nan 8.180 nan 0.000 0.478 76 M N 0.138 119.820 119.600 0.138 0.000 2.082 76 M HA -0.243 4.241 4.480 0.007 0.000 0.258 76 M C 2.147 178.366 176.300 -0.135 0.000 1.069 76 M CA 1.842 57.081 55.300 -0.101 0.000 1.102 76 M CB -1.750 30.874 32.600 0.039 0.000 1.336 76 M HN 0.154 nan 8.290 nan 0.000 0.404 77 I N -0.456 120.085 120.570 -0.049 0.000 2.163 77 I HA -0.388 3.786 4.170 0.007 0.000 0.243 77 I C 2.162 178.236 176.117 -0.071 0.000 1.085 77 I CA 1.728 62.997 61.300 -0.052 0.000 1.347 77 I CB -0.248 37.747 38.000 -0.009 0.000 1.044 77 I HN 0.385 nan 8.210 nan 0.000 0.408 78 Q N -0.603 119.172 119.800 -0.042 0.000 1.914 78 Q HA -0.427 3.917 4.340 0.007 0.000 0.171 78 Q C 1.370 177.350 176.000 -0.033 0.000 2.928 78 Q CA 2.488 58.266 55.803 -0.042 0.000 0.246 78 Q CB -0.989 27.657 28.738 -0.153 0.000 0.256 78 Q HN 0.486 nan 8.270 nan 0.000 0.386 79 Q N 1.131 120.887 119.800 -0.073 0.000 1.575 79 Q HA -0.082 4.262 4.340 0.007 0.000 0.488 79 Q C -1.556 174.361 176.000 -0.139 0.000 1.023 79 Q CA 2.361 58.104 55.803 -0.100 0.000 0.865 79 Q CB -0.965 27.721 28.738 -0.086 0.000 0.953 79 Q HN 0.573 nan 8.270 nan 0.000 0.380 80 P HA 0.133 nan 4.420 nan 0.000 0.287 80 P C -1.190 176.107 177.300 -0.004 0.000 1.281 80 P CA -0.005 63.035 63.100 -0.099 0.000 0.781 80 P CB 0.804 32.480 31.700 -0.041 0.000 0.903 81 H N 2.508 121.547 119.070 -0.051 0.000 2.836 81 H HA 0.101 4.662 4.556 0.008 0.000 0.368 81 H C 0.900 176.246 175.328 0.030 0.000 1.164 81 H CA 0.232 56.264 56.048 -0.026 0.000 1.425 81 H CB 0.268 29.986 29.762 -0.073 0.000 1.414 81 H HN 0.466 nan 8.280 nan 0.000 0.614 82 K N -0.435 120.084 120.400 0.199 0.000 3.117 82 K HA -0.211 4.113 4.320 0.007 0.000 0.269 82 K C 0.865 177.528 176.600 0.105 0.000 1.098 82 K CA 0.508 56.876 56.287 0.135 0.000 0.785 82 K CB -1.515 31.066 32.500 0.135 0.000 1.242 82 K HN 0.645 nan 8.250 nan 0.000 0.491 83 A N 0.465 123.341 122.820 0.092 0.000 1.929 83 A HA 0.229 4.553 4.320 0.007 0.000 0.216 83 A C 1.097 178.714 177.584 0.055 0.000 1.176 83 A CA 1.327 53.401 52.037 0.061 0.000 0.628 83 A CB 0.160 19.188 19.000 0.046 0.000 0.816 83 A HN 0.538 nan 8.150 nan 0.000 0.444 84 A N -0.331 122.522 122.820 0.054 0.000 2.304 84 A HA 0.603 4.927 4.320 0.007 0.000 0.323 84 A C -0.029 177.571 177.584 0.028 0.000 1.195 84 A CA -0.244 51.810 52.037 0.030 0.000 0.826 84 A CB 0.447 19.455 19.000 0.013 0.000 1.184 84 A HN 0.159 nan 8.150 nan 0.000 0.496 85 T N 1.564 116.114 114.554 -0.007 0.000 2.929 85 T HA 0.650 5.004 4.350 0.007 0.000 0.284 85 T C -1.230 173.344 174.700 -0.208 0.000 1.014 85 T CA 0.093 62.177 62.100 -0.027 0.000 1.051 85 T CB 0.643 69.538 68.868 0.045 0.000 1.028 85 T HN 0.540 nan 8.240 nan 0.000 0.485 86 F N 2.920 122.660 119.950 -0.349 0.000 2.605 86 F HA 0.598 5.128 4.527 0.006 0.000 0.320 86 F C -2.191 173.509 175.800 -0.166 0.000 1.159 86 F CA -1.307 56.421 58.000 -0.453 0.000 0.999 86 F CB 0.945 39.757 39.000 -0.313 0.000 1.258 86 F HN 0.366 nan 8.300 nan 0.000 0.464 87 F N 3.386 122.707 119.950 -1.050 0.000 2.470 87 F HA 0.933 5.463 4.527 0.005 0.000 0.329 87 F C 0.562 175.679 175.800 -1.139 0.000 1.072 87 F CA -1.387 56.181 58.000 -0.719 0.000 0.989 87 F CB 1.734 40.620 39.000 -0.191 0.000 1.193 87 F HN 0.701 nan 8.300 nan 0.000 0.481 88 G N -0.347 108.234 108.800 -0.366 0.000 2.338 88 G HA2 0.360 4.324 3.960 0.007 0.000 0.295 88 G HA3 0.360 4.324 3.960 0.007 0.000 0.295 88 G C -2.345 172.734 174.900 0.299 0.000 1.461 88 G CA -0.812 44.175 45.100 -0.187 0.000 0.817 88 G HN 0.849 nan 8.290 nan 0.000 0.556 89 C N 0.804 120.333 119.300 0.382 0.000 2.329 89 C HA 0.897 5.361 4.460 0.007 0.000 0.329 89 C C 0.419 175.579 174.990 0.284 0.000 1.275 89 C CA -0.498 58.766 59.018 0.409 0.000 1.726 89 C CB -1.210 26.793 27.740 0.438 0.000 2.291 89 C HN 0.768 nan 8.230 nan 0.000 0.514 90 I N 3.303 123.995 120.570 0.203 0.000 3.239 90 I HA 0.889 5.063 4.170 0.007 0.000 0.314 90 I C 0.360 176.509 176.117 0.053 0.000 1.126 90 I CA -0.720 60.623 61.300 0.073 0.000 0.973 90 I CB 1.578 39.517 38.000 -0.102 0.000 1.252 90 I HN 0.672 nan 8.210 nan 0.000 0.463 91 G N 1.309 110.119 108.800 0.017 0.000 2.522 91 G HA2 0.654 4.618 3.960 0.007 0.000 0.304 91 G HA3 0.654 4.618 3.960 0.007 0.000 0.304 91 G C -0.605 174.274 174.900 -0.035 0.000 1.210 91 G CA -0.869 44.230 45.100 -0.001 0.000 0.960 91 G HN 0.592 nan 8.290 nan 0.000 0.497 92 I N 2.273 122.817 120.570 -0.043 0.000 2.316 92 I HA 0.285 4.459 4.170 0.007 0.000 0.286 92 I C -0.750 175.329 176.117 -0.062 0.000 1.107 92 I CA -0.321 60.947 61.300 -0.052 0.000 1.219 92 I CB 0.186 38.155 38.000 -0.050 0.000 1.455 92 I HN 0.589 nan 8.210 nan 0.000 0.498 93 D N 3.520 123.878 120.400 -0.070 0.000 2.779 93 D HA 0.108 4.752 4.640 0.007 0.000 0.331 93 D C 0.481 176.729 176.300 -0.087 0.000 1.331 93 D CA -0.865 53.075 54.000 -0.100 0.000 0.866 93 D CB 0.882 41.590 40.800 -0.153 0.000 1.409 93 D HN 0.005 nan 8.370 nan 0.000 0.486 94 K N -0.783 119.540 120.400 -0.128 0.000 2.001 94 K HA -0.162 4.162 4.320 0.007 0.000 0.214 94 K C 1.798 178.452 176.600 0.090 0.000 1.050 94 K CA 1.672 57.922 56.287 -0.062 0.000 0.934 94 K CB -0.354 32.071 32.500 -0.124 0.000 0.718 94 K HN 0.290 nan 8.250 nan 0.000 0.443 95 F N 0.702 120.582 119.950 -0.116 0.000 2.161 95 F HA -0.070 4.459 4.527 0.004 0.000 0.300 95 F C 2.536 178.266 175.800 -0.116 0.000 1.089 95 F CA 1.137 59.066 58.000 -0.118 0.000 1.282 95 F CB -1.638 37.305 39.000 -0.094 0.000 1.010 95 F HN 0.257 nan 8.300 nan 0.000 0.485 96 G N -0.363 108.483 108.800 0.077 0.000 2.480 96 G HA2 -0.329 3.635 3.960 0.007 0.000 0.216 96 G HA3 -0.329 3.635 3.960 0.007 0.000 0.216 96 G C 1.598 176.446 174.900 -0.086 0.000 1.200 96 G CA 1.116 46.185 45.100 -0.051 0.000 0.782 96 G HN 0.293 nan 8.290 nan 0.000 0.554 97 E N 0.450 120.623 120.200 -0.045 0.000 2.130 97 E HA -0.119 4.235 4.350 0.007 0.000 0.196 97 E C 2.484 179.060 176.600 -0.040 0.000 0.998 97 E CA 0.887 57.262 56.400 -0.042 0.000 0.806 97 E CB -0.308 29.376 29.700 -0.027 0.000 0.738 97 E HN 0.586 nan 8.360 nan 0.000 0.459 98 I N -0.240 120.314 120.570 -0.027 0.000 2.202 98 I HA -0.270 3.904 4.170 0.007 0.000 0.242 98 I C 2.209 178.289 176.117 -0.061 0.000 1.091 98 I CA 0.855 62.129 61.300 -0.043 0.000 1.368 98 I CB -0.316 37.653 38.000 -0.052 0.000 1.058 98 I HN 0.132 nan 8.210 nan 0.000 0.410 99 L N 0.603 121.777 121.223 -0.082 0.000 2.046 99 L HA -0.221 4.123 4.340 0.007 0.000 0.208 99 L C 2.566 179.398 176.870 -0.064 0.000 1.077 99 L CA 1.579 56.363 54.840 -0.094 0.000 0.747 99 L CB -0.669 41.303 42.059 -0.144 0.000 0.896 99 L HN 0.177 nan 8.230 nan 0.000 0.432 100 K N -0.040 120.292 120.400 -0.113 0.000 2.032 100 K HA -0.233 4.091 4.320 0.007 0.000 0.209 100 K C 2.226 178.854 176.600 0.047 0.000 1.048 100 K CA 1.593 57.901 56.287 0.036 0.000 0.927 100 K CB -0.267 32.238 32.500 0.009 0.000 0.712 100 K HN 0.170 nan 8.250 nan 0.000 0.441 101 R N 1.596 122.092 120.500 -0.006 0.000 2.070 101 R HA -0.120 4.224 4.340 0.007 0.000 0.233 101 R C 1.885 178.162 176.300 -0.039 0.000 1.137 101 R CA 1.577 57.665 56.100 -0.020 0.000 0.945 101 R CB 0.052 30.333 30.300 -0.032 0.000 0.845 101 R HN -0.025 nan 8.270 nan 0.000 0.430 102 K N 0.082 120.455 120.400 -0.046 0.000 2.211 102 K HA -0.111 4.213 4.320 0.007 0.000 0.204 102 K C 1.903 178.461 176.600 -0.070 0.000 1.047 102 K CA 1.243 57.491 56.287 -0.066 0.000 0.935 102 K CB -0.116 32.345 32.500 -0.065 0.000 0.728 102 K HN 0.344 nan 8.250 nan 0.000 0.452 103 A N 1.218 124.025 122.820 -0.021 0.000 1.970 103 A HA 0.062 4.386 4.320 0.007 0.000 0.216 103 A C 2.357 179.913 177.584 -0.046 0.000 1.170 103 A CA 1.416 53.449 52.037 -0.006 0.000 0.645 103 A CB -0.273 18.810 19.000 0.139 0.000 0.816 103 A HN 0.274 nan 8.150 nan 0.000 0.447 104 A N 0.295 123.088 122.820 -0.045 0.000 1.897 104 A HA -0.086 4.238 4.320 0.007 0.000 0.215 104 A C 1.780 179.240 177.584 -0.206 0.000 1.181 104 A CA 1.341 53.334 52.037 -0.073 0.000 0.620 104 A CB -0.457 18.524 19.000 -0.033 0.000 0.821 104 A HN 0.594 nan 8.150 nan 0.000 0.443 105 E N 0.027 120.098 120.200 -0.215 0.000 2.409 105 E HA 0.011 4.365 4.350 0.007 0.000 0.198 105 E C 1.783 178.099 176.600 -0.474 0.000 1.024 105 E CA 0.591 56.793 56.400 -0.329 0.000 0.861 105 E CB -0.181 29.407 29.700 -0.187 0.000 0.788 105 E HN 0.615 nan 8.360 nan 0.000 0.521 106 A N 0.540 123.160 122.820 -0.333 0.000 2.178 106 A HA -0.056 4.268 4.320 0.007 0.000 0.211 106 A C 0.149 177.614 177.584 -0.198 0.000 1.157 106 A CA 0.218 52.116 52.037 -0.232 0.000 0.780 106 A CB -0.169 18.754 19.000 -0.128 0.000 0.828 106 A HN 0.314 nan 8.150 nan 0.000 0.476 107 H N -1.987 117.021 119.070 -0.103 0.000 2.936 107 H HA -0.128 4.429 4.556 0.002 0.000 0.276 107 H C -0.279 175.019 175.328 -0.050 0.000 1.216 107 H CA 0.665 56.619 56.048 -0.157 0.000 1.132 107 H CB -2.531 27.034 29.762 -0.329 0.000 1.303 107 H HN 0.282 nan 8.280 nan 0.000 0.370 108 V N 1.140 121.067 119.914 0.020 0.000 2.607 108 V HA 0.083 4.207 4.120 0.007 0.000 0.289 108 V C 1.194 177.296 176.094 0.015 0.000 1.053 108 V CA -0.332 61.981 62.300 0.021 0.000 0.996 108 V CB 1.971 33.778 31.823 -0.026 0.000 0.995 108 V HN 0.161 nan 8.190 nan 0.000 0.476 109 D N 3.680 124.101 120.400 0.034 0.000 2.558 109 D HA 0.368 5.012 4.640 0.007 0.000 0.221 109 D C 0.338 176.586 176.300 -0.087 0.000 1.143 109 D CA -0.069 53.935 54.000 0.008 0.000 1.010 109 D CB 0.358 41.235 40.800 0.129 0.000 1.068 109 D HN 0.734 nan 8.370 nan 0.000 0.511 110 A N 3.514 126.225 122.820 -0.182 0.000 2.371 110 A HA 0.417 4.741 4.320 0.007 0.000 0.257 110 A C -0.292 176.961 177.584 -0.551 0.000 1.089 110 A CA -0.176 51.702 52.037 -0.266 0.000 0.794 110 A CB 0.486 19.340 19.000 -0.244 0.000 1.029 110 A HN 0.598 nan 8.150 nan 0.000 0.488 111 H N 1.129 120.165 119.070 -0.056 0.000 3.108 111 H HA 0.335 4.897 4.556 0.010 0.000 0.329 111 H C -1.683 173.619 175.328 -0.044 0.000 0.978 111 H CA -0.029 56.065 56.048 0.077 0.000 1.413 111 H CB 0.919 30.801 29.762 0.201 0.000 1.670 111 H HN 0.693 nan 8.280 nan 0.000 0.512 112 Y N 0.760 121.226 120.300 0.277 0.000 2.528 112 Y HA 0.198 4.750 4.550 0.003 0.000 0.335 112 Y C -0.186 175.809 175.900 0.158 0.000 1.093 112 Y CA -1.040 57.156 58.100 0.159 0.000 1.134 112 Y CB 1.681 40.225 38.460 0.140 0.000 1.253 112 Y HN 0.517 nan 8.280 nan 0.000 0.478 113 Y N 2.541 122.923 120.300 0.136 0.000 2.454 113 Y HA 0.321 4.876 4.550 0.008 0.000 0.345 113 Y C -0.609 175.376 175.900 0.143 0.000 0.970 113 Y CA -0.761 57.418 58.100 0.131 0.000 1.204 113 Y CB 0.291 38.748 38.460 -0.005 0.000 1.122 113 Y HN 0.551 nan 8.280 nan 0.000 0.514 114 E N 5.491 125.519 120.200 -0.288 0.000 2.204 114 E HA 0.379 4.733 4.350 0.007 0.000 0.276 114 E C -1.032 175.348 176.600 -0.366 0.000 0.974 114 E CA -1.003 55.278 56.400 -0.199 0.000 0.815 114 E CB 1.533 31.173 29.700 -0.100 0.000 1.119 114 E HN 0.593 nan 8.360 nan 0.000 0.393 115 Q N 0.864 120.580 119.800 -0.140 0.000 2.511 115 Q HA 0.353 4.697 4.340 0.007 0.000 0.289 115 Q C -0.396 175.593 176.000 -0.019 0.000 1.021 115 Q CA -0.855 54.904 55.803 -0.073 0.000 0.785 115 Q CB 0.522 29.305 28.738 0.075 0.000 1.472 115 Q HN 0.336 nan 8.270 nan 0.000 0.411 116 N N -0.097 118.598 118.700 -0.009 0.000 2.356 116 N HA -0.011 4.733 4.740 0.007 0.000 0.178 116 N C 0.155 175.666 175.510 0.002 0.000 1.075 116 N CA 0.450 53.493 53.050 -0.011 0.000 0.889 116 N CB 0.521 38.997 38.487 -0.018 0.000 0.999 116 N HN 0.556 nan 8.380 nan 0.000 0.464 117 E N 1.193 121.405 120.200 0.021 0.000 2.031 117 E HA -0.026 4.328 4.350 0.007 0.000 0.193 117 E C 0.552 177.163 176.600 0.018 0.000 0.994 117 E CA 1.203 57.616 56.400 0.023 0.000 0.800 117 E CB 0.076 29.799 29.700 0.039 0.000 0.752 117 E HN 0.256 nan 8.360 nan 0.000 0.447 118 Q N 0.377 120.195 119.800 0.031 0.000 2.309 118 Q HA 0.344 4.688 4.340 0.007 0.000 0.264 118 Q C -2.348 173.659 176.000 0.012 0.000 1.008 118 Q CA -2.235 53.582 55.803 0.024 0.000 0.853 118 Q CB 1.712 30.477 28.738 0.045 0.000 1.314 118 Q HN 0.094 nan 8.270 nan 0.000 0.448 119 P HA 0.091 nan 4.420 nan 0.000 0.281 119 P C -0.429 176.876 177.300 0.009 0.000 1.249 119 P CA -0.276 62.807 63.100 -0.028 0.000 0.810 119 P CB 0.557 32.219 31.700 -0.062 0.000 1.008 120 T N 1.411 115.978 114.554 0.021 0.000 2.923 120 T HA 0.152 4.506 4.350 0.007 0.000 0.320 120 T C 1.059 175.820 174.700 0.102 0.000 1.074 120 T CA 0.940 63.085 62.100 0.075 0.000 1.131 120 T CB -0.199 68.740 68.868 0.119 0.000 1.058 120 T HN 0.594 nan 8.240 nan 0.000 0.535 121 G N 1.412 110.267 108.800 0.093 0.000 2.476 121 G HA2 0.588 4.552 3.960 0.007 0.000 0.286 121 G HA3 0.588 4.552 3.960 0.007 0.000 0.286 121 G C -0.059 174.887 174.900 0.076 0.000 1.177 121 G CA -0.583 44.556 45.100 0.065 0.000 0.870 121 G HN 0.910 nan 8.290 nan 0.000 0.528 122 T N -3.070 111.506 114.554 0.038 0.000 2.883 122 T HA 0.561 4.915 4.350 0.007 0.000 0.296 122 T C -1.037 173.717 174.700 0.091 0.000 1.117 122 T CA -0.899 61.246 62.100 0.075 0.000 1.006 122 T CB 1.716 70.672 68.868 0.146 0.000 1.191 122 T HN 0.779 nan 8.240 nan 0.000 0.508 123 C N 1.726 121.102 119.300 0.126 0.000 2.431 123 C HA 0.852 5.316 4.460 0.007 0.000 0.321 123 C C 0.172 175.248 174.990 0.144 0.000 1.202 123 C CA -0.241 58.858 59.018 0.136 0.000 1.398 123 C CB -0.227 27.525 27.740 0.020 0.000 2.047 123 C HN 1.253 nan 8.230 nan 0.000 0.465 124 A N 4.052 126.957 122.820 0.141 0.000 2.301 124 A HA 0.768 5.092 4.320 0.007 0.000 0.298 124 A C 0.060 177.576 177.584 -0.113 0.000 1.185 124 A CA -0.054 51.939 52.037 -0.072 0.000 0.830 124 A CB 0.601 19.345 19.000 -0.426 0.000 1.112 124 A HN 1.724 nan 8.150 nan 0.000 0.508 125 A N 2.343 125.084 122.820 -0.132 0.000 2.644 125 A HA 0.497 4.821 4.320 0.007 0.000 0.343 125 A C -0.280 177.192 177.584 -0.187 0.000 1.324 125 A CA -0.355 51.606 52.037 -0.127 0.000 0.846 125 A CB -0.487 18.457 19.000 -0.094 0.000 1.128 125 A HN 0.850 nan 8.150 nan 0.000 0.484 126 C N 3.919 123.094 119.300 -0.207 0.000 2.383 126 C HA 0.368 4.832 4.460 0.007 0.000 0.350 126 C C 0.729 175.591 174.990 -0.213 0.000 1.173 126 C CA -0.704 58.142 59.018 -0.285 0.000 1.645 126 C CB -2.021 25.569 27.740 -0.251 0.000 2.221 126 C HN 0.628 nan 8.230 nan 0.000 0.528 127 I N 3.725 124.160 120.570 -0.225 0.000 2.532 127 I HA 0.487 4.661 4.170 0.007 0.000 0.292 127 I C 0.579 176.612 176.117 -0.141 0.000 1.014 127 I CA 0.346 61.555 61.300 -0.151 0.000 1.340 127 I CB 1.150 39.074 38.000 -0.126 0.000 1.422 127 I HN 0.675 nan 8.210 nan 0.000 0.528 128 T N 1.546 116.049 114.554 -0.085 0.000 3.187 128 T HA 0.568 4.923 4.350 0.007 0.000 0.328 128 T C 0.148 174.827 174.700 -0.034 0.000 0.951 128 T CA -0.090 61.977 62.100 -0.056 0.000 1.049 128 T CB 1.111 69.958 68.868 -0.036 0.000 1.015 128 T HN 1.228 nan 8.240 nan 0.000 0.461 129 G N 4.131 112.913 108.800 -0.030 0.000 2.574 129 G HA2 -0.293 3.671 3.960 0.007 0.000 0.301 129 G HA3 -0.293 3.671 3.960 0.007 0.000 0.301 129 G C 0.256 175.140 174.900 -0.026 0.000 1.166 129 G CA 0.675 45.763 45.100 -0.021 0.000 0.971 129 G HN 0.702 nan 8.290 nan 0.000 0.542 130 D N 1.996 122.383 120.400 -0.021 0.000 2.398 130 D HA 0.243 4.887 4.640 0.007 0.000 0.210 130 D C 0.805 177.091 176.300 -0.024 0.000 1.094 130 D CA -0.008 53.978 54.000 -0.023 0.000 0.839 130 D CB -0.057 40.733 40.800 -0.016 0.000 0.963 130 D HN 0.455 nan 8.370 nan 0.000 0.506 131 N N 0.307 118.993 118.700 -0.024 0.000 2.493 131 N HA 0.475 5.219 4.740 0.007 0.000 0.275 131 N C -0.304 175.184 175.510 -0.036 0.000 1.186 131 N CA -0.225 52.812 53.050 -0.022 0.000 0.978 131 N CB 1.167 39.646 38.487 -0.013 0.000 1.184 131 N HN -0.198 nan 8.380 nan 0.000 0.487 132 R N 0.497 120.979 120.500 -0.029 0.000 2.569 132 R HA 0.279 4.623 4.340 0.007 0.000 0.293 132 R C -1.475 174.810 176.300 -0.025 0.000 1.186 132 R CA -0.460 55.616 56.100 -0.040 0.000 0.956 132 R CB 1.700 31.977 30.300 -0.037 0.000 1.196 132 R HN 0.374 nan 8.270 nan 0.000 0.444 133 S N 4.558 120.234 115.700 -0.040 0.000 2.420 133 S HA 0.454 4.928 4.470 0.007 0.000 0.313 133 S C -0.193 174.379 174.600 -0.047 0.000 1.079 133 S CA -0.599 57.585 58.200 -0.026 0.000 1.104 133 S CB 0.305 63.490 63.200 -0.026 0.000 0.969 133 S HN 0.387 nan 8.310 nan 0.000 0.471 134 L N 5.408 126.623 121.223 -0.014 0.000 2.309 134 L HA 0.618 4.962 4.340 0.007 0.000 0.282 134 L C -1.047 175.809 176.870 -0.023 0.000 1.036 134 L CA -0.820 54.009 54.840 -0.019 0.000 0.806 134 L CB 1.338 43.407 42.059 0.017 0.000 1.220 134 L HN 0.542 nan 8.230 nan 0.000 0.429 135 I N 2.594 123.137 120.570 -0.045 0.000 2.497 135 I HA 0.436 4.610 4.170 0.007 0.000 0.284 135 I C 0.101 176.302 176.117 0.140 0.000 1.060 135 I CA -0.134 61.147 61.300 -0.031 0.000 1.071 135 I CB 1.835 39.729 38.000 -0.175 0.000 1.216 135 I HN 0.545 nan 8.210 nan 0.000 0.442 136 A N 4.088 126.958 122.820 0.083 0.000 2.327 136 A HA 0.631 4.955 4.320 0.007 0.000 0.283 136 A C -0.027 177.592 177.584 0.059 0.000 1.127 136 A CA -0.344 51.739 52.037 0.078 0.000 0.810 136 A CB 0.305 19.291 19.000 -0.023 0.000 1.066 136 A HN 0.721 nan 8.150 nan 0.000 0.492 137 N N 2.477 121.151 118.700 -0.044 0.000 2.898 137 N HA 0.330 5.074 4.740 0.007 0.000 0.245 137 N C 0.777 176.235 175.510 -0.087 0.000 1.185 137 N CA -0.389 52.548 53.050 -0.188 0.000 0.879 137 N CB -0.041 38.094 38.487 -0.586 0.000 1.157 137 N HN 0.638 nan 8.380 nan 0.000 0.503 138 L N 1.751 122.963 121.223 -0.020 0.000 2.021 138 L HA -0.292 4.052 4.340 0.007 0.000 0.215 138 L C 1.958 178.846 176.870 0.030 0.000 1.074 138 L CA 1.489 56.345 54.840 0.026 0.000 0.760 138 L CB -1.005 41.088 42.059 0.057 0.000 0.889 138 L HN 0.688 nan 8.230 nan 0.000 0.433 139 A N -0.150 122.673 122.820 0.006 0.000 5.195 139 A HA -0.481 3.843 4.320 0.007 0.000 0.339 139 A C 1.983 179.597 177.584 0.051 0.000 1.740 139 A CA 2.607 54.650 52.037 0.010 0.000 0.704 139 A CB -1.994 16.995 19.000 -0.018 0.000 1.441 139 A HN 0.495 nan 8.150 nan 0.000 0.397 140 A N -1.306 121.552 122.820 0.063 0.000 1.972 140 A HA 0.242 4.566 4.320 0.007 0.000 0.219 140 A C 2.659 180.334 177.584 0.152 0.000 1.169 140 A CA 2.824 54.923 52.037 0.103 0.000 0.635 140 A CB -1.242 17.815 19.000 0.095 0.000 0.810 140 A HN 2.359 nan 8.150 nan 0.000 0.446 141 A N -0.032 122.878 122.820 0.151 0.000 2.070 141 A HA -0.193 4.131 4.320 0.007 0.000 0.220 141 A C 1.898 179.621 177.584 0.232 0.000 1.159 141 A CA 1.478 53.642 52.037 0.212 0.000 0.656 141 A CB -0.761 18.357 19.000 0.195 0.000 0.800 141 A HN 0.705 nan 8.150 nan 0.000 0.453 142 N N -0.189 118.604 118.700 0.156 0.000 2.515 142 N HA -0.100 4.644 4.740 0.007 0.000 0.185 142 N C 0.940 176.518 175.510 0.113 0.000 1.109 142 N CA 1.134 54.252 53.050 0.115 0.000 0.903 142 N CB -0.182 38.351 38.487 0.077 0.000 0.969 142 N HN 0.577 nan 8.380 nan 0.000 0.450 143 C N -0.148 119.240 119.300 0.146 0.000 2.576 143 C HA 0.145 4.609 4.460 0.007 0.000 0.267 143 C C 0.986 176.016 174.990 0.068 0.000 1.364 143 C CA -0.930 58.152 59.018 0.106 0.000 1.723 143 C CB -2.523 25.298 27.740 0.135 0.000 1.778 143 C HN 0.300 nan 8.230 nan 0.000 0.572 144 Y N 3.149 123.474 120.300 0.041 0.000 2.569 144 Y HA 0.224 4.778 4.550 0.006 0.000 0.332 144 Y C 0.398 176.282 175.900 -0.027 0.000 1.120 144 Y CA 0.905 59.023 58.100 0.030 0.000 1.416 144 Y CB 0.216 38.833 38.460 0.261 0.000 1.210 144 Y HN 0.150 nan 8.280 nan 0.000 0.528 145 K N 6.750 126.858 120.400 -0.486 0.000 2.345 145 K HA 0.145 4.469 4.320 0.007 0.000 0.255 145 K C 0.532 176.909 176.600 -0.372 0.000 0.934 145 K CA -0.744 55.362 56.287 -0.303 0.000 0.801 145 K CB 1.875 34.197 32.500 -0.296 0.000 1.137 145 K HN 0.761 nan 8.250 nan 0.000 0.424 146 K N 2.267 122.620 120.400 -0.078 0.000 2.057 146 K HA -0.171 4.153 4.320 0.007 0.000 0.207 146 K C 1.149 177.707 176.600 -0.071 0.000 1.049 146 K CA 1.520 57.820 56.287 0.023 0.000 0.931 146 K CB 0.038 32.617 32.500 0.132 0.000 0.714 146 K HN 0.581 nan 8.250 nan 0.000 0.440 147 E N 2.563 122.706 120.200 -0.096 0.000 2.171 147 E HA -0.241 4.113 4.350 0.007 0.000 0.197 147 E C 1.176 177.710 176.600 -0.109 0.000 0.997 147 E CA 1.597 57.940 56.400 -0.095 0.000 0.810 147 E CB -0.243 29.405 29.700 -0.086 0.000 0.738 147 E HN 0.728 nan 8.360 nan 0.000 0.467 148 K N -0.987 119.307 120.400 -0.176 0.000 2.440 148 K HA 0.159 4.483 4.320 0.007 0.000 0.206 148 K C 1.109 177.640 176.600 -0.115 0.000 1.025 148 K CA -0.118 56.074 56.287 -0.158 0.000 1.135 148 K CB 0.413 32.781 32.500 -0.220 0.000 0.856 148 K HN 0.130 nan 8.250 nan 0.000 0.502 149 H N -0.096 118.829 119.070 -0.242 0.000 2.170 149 H HA 0.015 4.575 4.556 0.006 0.000 0.131 149 H C 1.231 176.515 175.328 -0.074 0.000 1.173 149 H CA 0.220 56.165 56.048 -0.172 0.000 1.147 149 H CB 0.153 29.724 29.762 -0.318 0.000 0.697 149 H HN 0.136 nan 8.280 nan 0.000 0.259 150 L N 2.258 123.610 121.223 0.215 0.000 2.191 150 L HA -0.037 4.307 4.340 0.007 0.000 0.212 150 L C 1.208 178.240 176.870 0.270 0.000 1.103 150 L CA 2.057 57.140 54.840 0.405 0.000 0.769 150 L CB -0.360 42.093 42.059 0.657 0.000 0.908 150 L HN 0.220 nan 8.230 nan 0.000 0.438 151 D N -0.299 120.148 120.400 0.079 0.000 2.249 151 D HA 0.046 4.690 4.640 0.007 0.000 0.205 151 D C 0.925 177.216 176.300 -0.015 0.000 0.962 151 D CA 0.282 54.270 54.000 -0.019 0.000 0.860 151 D CB -0.098 40.647 40.800 -0.092 0.000 0.955 151 D HN 0.287 nan 8.370 nan 0.000 0.505 152 L N 1.734 122.927 121.223 -0.049 0.000 2.573 152 L HA -0.074 4.270 4.340 0.007 0.000 0.290 152 L C 1.964 178.828 176.870 -0.009 0.000 1.247 152 L CA 0.213 55.013 54.840 -0.068 0.000 0.876 152 L CB 0.542 42.510 42.059 -0.152 0.000 1.123 152 L HN 0.038 nan 8.230 nan 0.000 0.505 153 E N 3.214 123.414 120.200 -0.000 0.000 2.051 153 E HA -0.234 4.121 4.350 0.007 0.000 0.192 153 E C 1.855 178.471 176.600 0.027 0.000 0.991 153 E CA 1.802 58.231 56.400 0.048 0.000 0.799 153 E CB 0.184 29.902 29.700 0.030 0.000 0.748 153 E HN 0.728 nan 8.360 nan 0.000 0.449 154 K N 0.233 120.613 120.400 -0.033 0.000 2.152 154 K HA -0.152 4.172 4.320 0.007 0.000 0.206 154 K C 1.661 178.195 176.600 -0.110 0.000 1.048 154 K CA 1.934 58.181 56.287 -0.066 0.000 0.933 154 K CB -0.354 32.096 32.500 -0.084 0.000 0.721 154 K HN 0.162 nan 8.250 nan 0.000 0.447 155 N N 0.089 118.695 118.700 -0.156 0.000 2.148 155 N HA -0.105 4.639 4.740 0.007 0.000 0.186 155 N C 1.476 177.036 175.510 0.085 0.000 1.031 155 N CA 0.726 53.659 53.050 -0.194 0.000 0.848 155 N CB -0.226 37.922 38.487 -0.565 0.000 1.005 155 N HN 0.303 nan 8.380 nan 0.000 0.427 156 W N 2.591 123.864 121.300 -0.046 0.000 2.421 156 W HA -0.096 4.569 4.660 0.007 0.000 0.270 156 W C 1.832 178.303 176.519 -0.081 0.000 1.233 156 W CA 0.749 58.066 57.345 -0.045 0.000 1.226 156 W CB -0.099 29.314 29.460 -0.080 0.000 1.121 156 W HN 0.134 nan 8.180 nan 0.000 0.579 157 M N 0.495 120.041 119.600 -0.090 0.000 2.132 157 M HA -0.209 4.275 4.480 0.007 0.000 0.263 157 M C 1.929 178.119 176.300 -0.183 0.000 1.065 157 M CA 1.763 56.996 55.300 -0.112 0.000 1.122 157 M CB -0.555 32.035 32.600 -0.017 0.000 1.365 157 M HN -0.093 nan 8.290 nan 0.000 0.411 158 L N -0.598 120.555 121.223 -0.116 0.000 2.141 158 L HA -0.127 4.217 4.340 0.007 0.000 0.209 158 L C 2.323 179.046 176.870 -0.246 0.000 1.094 158 L CA 0.548 55.348 54.840 -0.067 0.000 0.763 158 L CB -0.687 41.446 42.059 0.124 0.000 0.908 158 L HN 0.215 nan 8.230 nan 0.000 0.437 159 V N -0.101 119.469 119.914 -0.574 0.000 2.427 159 V HA -0.222 3.902 4.120 0.007 0.000 0.248 159 V C 2.267 177.879 176.094 -0.805 0.000 1.051 159 V CA 1.510 63.179 62.300 -1.052 0.000 1.048 159 V CB -0.408 30.407 31.823 -1.679 0.000 0.666 159 V HN 0.456 nan 8.190 nan 0.000 0.456 160 E N -0.181 119.548 120.200 -0.785 0.000 2.401 160 E HA -0.203 4.151 4.350 0.007 0.000 0.199 160 E C 1.941 178.454 176.600 -0.145 0.000 1.023 160 E CA 0.679 56.832 56.400 -0.411 0.000 0.859 160 E CB -0.054 29.473 29.700 -0.289 0.000 0.780 160 E HN 0.570 nan 8.360 nan 0.000 0.523 161 K N 0.315 120.626 120.400 -0.148 0.000 2.323 161 K HA 0.124 4.448 4.320 0.007 0.000 0.197 161 K C 0.698 177.287 176.600 -0.018 0.000 1.043 161 K CA 0.005 56.262 56.287 -0.051 0.000 0.997 161 K CB 0.545 33.026 32.500 -0.030 0.000 0.807 161 K HN -0.060 nan 8.250 nan 0.000 0.497 162 A N 1.103 123.904 122.820 -0.033 0.000 2.371 162 A HA 0.197 4.521 4.320 0.007 0.000 0.257 162 A C 0.693 178.307 177.584 0.051 0.000 1.089 162 A CA -0.291 51.763 52.037 0.028 0.000 0.794 162 A CB 0.561 19.609 19.000 0.080 0.000 1.029 162 A HN 0.082 nan 8.150 nan 0.000 0.488 163 R N 0.688 121.223 120.500 0.059 0.000 2.175 163 R HA 0.152 4.496 4.340 0.007 0.000 0.202 163 R C -0.257 176.094 176.300 0.085 0.000 1.018 163 R CA 0.782 56.918 56.100 0.060 0.000 1.029 163 R CB -0.077 30.248 30.300 0.040 0.000 0.959 163 R HN 0.521 nan 8.270 nan 0.000 0.480 164 V N 0.835 120.805 119.914 0.094 0.000 2.604 164 V HA 0.329 4.453 4.120 0.007 0.000 0.305 164 V C -0.276 175.909 176.094 0.152 0.000 1.043 164 V CA -0.900 61.469 62.300 0.115 0.000 0.888 164 V CB 2.428 34.307 31.823 0.093 0.000 0.995 164 V HN 0.094 nan 8.190 nan 0.000 0.429 165 C N 4.097 123.500 119.300 0.172 0.000 2.456 165 C HA 0.775 5.239 4.460 0.007 0.000 0.325 165 C C -0.796 174.233 174.990 0.065 0.000 1.217 165 C CA -0.804 58.342 59.018 0.212 0.000 1.687 165 C CB 1.098 29.049 27.740 0.352 0.000 2.270 165 C HN 0.855 nan 8.230 nan 0.000 0.499 166 Y N 2.359 122.601 120.300 -0.096 0.000 2.433 166 Y HA 0.790 5.343 4.550 0.006 0.000 0.337 166 Y C -1.159 174.644 175.900 -0.161 0.000 1.026 166 Y CA -1.225 56.766 58.100 -0.182 0.000 1.037 166 Y CB 0.820 39.208 38.460 -0.120 0.000 1.245 166 Y HN 0.668 nan 8.280 nan 0.000 0.443 167 I N 5.607 125.664 120.570 -0.855 0.000 2.548 167 I HA 0.598 4.772 4.170 0.007 0.000 0.287 167 I C -0.326 175.335 176.117 -0.760 0.000 1.103 167 I CA -1.084 59.832 61.300 -0.640 0.000 1.049 167 I CB 1.884 39.804 38.000 -0.134 0.000 1.232 167 I HN 0.838 nan 8.210 nan 0.000 0.429 168 A N 3.803 126.225 122.820 -0.665 0.000 2.483 168 A HA 0.417 4.741 4.320 0.007 0.000 0.238 168 A C 1.453 178.955 177.584 -0.135 0.000 1.070 168 A CA 0.456 52.296 52.037 -0.329 0.000 0.770 168 A CB 0.254 19.220 19.000 -0.056 0.000 1.008 168 A HN 1.014 nan 8.150 nan 0.000 0.497 169 G N 0.189 108.878 108.800 -0.186 0.000 2.498 169 G HA2 -0.132 3.832 3.960 0.007 0.000 0.219 169 G HA3 -0.132 3.832 3.960 0.007 0.000 0.219 169 G C 1.064 175.906 174.900 -0.097 0.000 1.119 169 G CA 0.764 45.786 45.100 -0.130 0.000 0.766 169 G HN 0.718 nan 8.290 nan 0.000 0.552 170 F N -0.662 119.255 119.950 -0.055 0.000 2.225 170 F HA -0.115 4.417 4.527 0.007 0.000 0.302 170 F C 2.050 177.895 175.800 0.075 0.000 1.068 170 F CA 0.549 58.534 58.000 -0.026 0.000 1.327 170 F CB -0.113 38.912 39.000 0.042 0.000 1.043 170 F HN 0.212 nan 8.300 nan 0.000 0.506 171 F N 0.106 120.126 119.950 0.118 0.000 2.615 171 F HA 0.046 4.577 4.527 0.008 0.000 0.297 171 F C 1.698 177.541 175.800 0.073 0.000 1.124 171 F CA 0.587 58.636 58.000 0.082 0.000 1.451 171 F CB -0.349 38.670 39.000 0.033 0.000 1.103 171 F HN -0.177 nan 8.300 nan 0.000 0.569 172 L N -0.161 121.096 121.223 0.057 0.000 2.265 172 L HA -0.197 4.147 4.340 0.007 0.000 0.215 172 L C 2.405 179.264 176.870 -0.019 0.000 1.117 172 L CA 1.704 56.553 54.840 0.015 0.000 0.782 172 L CB -1.001 41.097 42.059 0.065 0.000 0.914 172 L HN 0.269 nan 8.230 nan 0.000 0.441 173 T N -4.678 109.810 114.554 -0.110 0.000 3.113 173 T HA 0.036 4.390 4.350 0.007 0.000 0.256 173 T C 1.439 176.153 174.700 0.024 0.000 1.131 173 T CA 0.477 62.568 62.100 -0.014 0.000 1.074 173 T CB 0.194 68.992 68.868 -0.116 0.000 0.944 173 T HN 0.084 nan 8.240 nan 0.000 0.516 174 V N -0.273 119.537 119.914 -0.174 0.000 2.721 174 V HA 0.402 4.526 4.120 0.007 0.000 0.236 174 V C 1.076 176.981 176.094 -0.315 0.000 1.116 174 V CA 0.409 62.547 62.300 -0.270 0.000 1.148 174 V CB 0.619 32.178 31.823 -0.439 0.000 0.886 174 V HN 0.453 nan 8.190 nan 0.000 0.490 175 S N -0.030 115.334 115.700 -0.561 0.000 2.356 175 S HA 0.385 4.859 4.470 0.007 0.000 0.171 175 S C -2.191 172.340 174.600 -0.115 0.000 1.399 175 S CA -0.835 57.203 58.200 -0.269 0.000 1.225 175 S CB 1.370 64.474 63.200 -0.161 0.000 1.271 175 S HN 0.149 nan 8.310 nan 0.000 0.427 176 P HA -0.066 nan 4.420 nan 0.000 0.219 176 P C 0.933 178.283 177.300 0.084 0.000 1.146 176 P CA 1.026 64.166 63.100 0.067 0.000 0.808 176 P CB 0.275 32.024 31.700 0.083 0.000 0.779 177 E N -0.622 119.618 120.200 0.068 0.000 2.077 177 E HA -0.115 4.239 4.350 0.007 0.000 0.193 177 E C 2.182 178.850 176.600 0.112 0.000 0.989 177 E CA 1.423 57.862 56.400 0.065 0.000 0.800 177 E CB -1.037 28.689 29.700 0.044 0.000 0.746 177 E HN 0.142 nan 8.360 nan 0.000 0.452 178 S N -0.081 115.738 115.700 0.199 0.000 2.356 178 S HA -0.130 4.344 4.470 0.007 0.000 0.223 178 S C 2.129 176.923 174.600 0.322 0.000 1.032 178 S CA 1.143 59.544 58.200 0.335 0.000 1.005 178 S CB -0.272 63.264 63.200 0.560 0.000 0.867 178 S HN 0.058 nan 8.310 nan 0.000 0.449 179 V N 2.119 122.219 119.914 0.310 0.000 2.295 179 V HA -0.165 3.959 4.120 0.007 0.000 0.246 179 V C 2.235 178.386 176.094 0.095 0.000 1.049 179 V CA 1.519 63.998 62.300 0.299 0.000 1.024 179 V CB -0.783 31.239 31.823 0.331 0.000 0.648 179 V HN 0.380 nan 8.190 nan 0.000 0.447 180 L N -0.221 121.024 121.223 0.035 0.000 1.990 180 L HA -0.259 4.085 4.340 0.007 0.000 0.213 180 L C 2.722 179.516 176.870 -0.127 0.000 1.072 180 L CA 2.091 56.868 54.840 -0.106 0.000 0.755 180 L CB -0.579 41.446 42.059 -0.057 0.000 0.889 180 L HN 0.320 nan 8.230 nan 0.000 0.432 181 K N -0.175 120.219 120.400 -0.010 0.000 2.044 181 K HA -0.219 4.105 4.320 0.007 0.000 0.210 181 K C 1.908 178.612 176.600 0.173 0.000 1.049 181 K CA 2.185 58.489 56.287 0.028 0.000 0.927 181 K CB -0.121 32.405 32.500 0.043 0.000 0.713 181 K HN 0.173 nan 8.250 nan 0.000 0.443 182 V N 1.021 121.062 119.914 0.213 0.000 2.295 182 V HA -0.244 3.880 4.120 0.007 0.000 0.246 182 V C 2.513 178.597 176.094 -0.017 0.000 1.049 182 V CA 1.954 64.398 62.300 0.239 0.000 1.024 182 V CB -0.977 31.042 31.823 0.326 0.000 0.648 182 V HN 0.452 nan 8.190 nan 0.000 0.447 183 A N -0.374 122.123 122.820 -0.538 0.000 1.865 183 A HA -0.321 4.003 4.320 0.007 0.000 0.217 183 A C 2.304 179.533 177.584 -0.592 0.000 1.191 183 A CA 2.180 53.503 52.037 -1.190 0.000 0.623 183 A CB -1.025 17.134 19.000 -1.401 0.000 0.826 183 A HN 0.673 nan 8.150 nan 0.000 0.444 184 H N -1.105 117.582 119.070 -0.639 0.000 2.387 184 H HA -0.221 4.338 4.556 0.006 0.000 0.299 184 H C 2.007 177.270 175.328 -0.107 0.000 1.099 184 H CA 2.300 58.061 56.048 -0.479 0.000 1.315 184 H CB -0.369 29.161 29.762 -0.386 0.000 1.380 184 H HN 0.779 nan 8.280 nan 0.000 0.513 185 H N 0.213 119.364 119.070 0.134 0.000 2.353 185 H HA -0.012 4.548 4.556 0.007 0.000 0.300 185 H C 2.251 177.648 175.328 0.115 0.000 1.090 185 H CA 2.014 58.187 56.048 0.209 0.000 1.327 185 H CB -0.254 29.728 29.762 0.367 0.000 1.383 185 H HN 0.374 nan 8.280 nan 0.000 0.508 186 A N -0.489 122.380 122.820 0.081 0.000 1.908 186 A HA -0.200 4.124 4.320 0.007 0.000 0.218 186 A C 2.633 180.219 177.584 0.004 0.000 1.181 186 A CA 1.869 53.957 52.037 0.084 0.000 0.627 186 A CB -1.202 17.964 19.000 0.276 0.000 0.818 186 A HN 0.501 nan 8.150 nan 0.000 0.445 187 S N -0.749 114.948 115.700 -0.006 0.000 2.343 187 S HA -0.181 4.293 4.470 0.007 0.000 0.219 187 S C 1.944 176.505 174.600 -0.066 0.000 1.033 187 S CA 1.582 59.780 58.200 -0.003 0.000 1.014 187 S CB -0.359 62.861 63.200 0.033 0.000 0.915 187 S HN 0.664 nan 8.310 nan 0.000 0.435 188 E N 0.578 120.706 120.200 -0.120 0.000 2.209 188 E HA -0.081 4.273 4.350 0.007 0.000 0.196 188 E C 0.577 177.126 176.600 -0.086 0.000 0.993 188 E CA 0.769 57.122 56.400 -0.079 0.000 0.819 188 E CB -0.081 29.615 29.700 -0.006 0.000 0.745 188 E HN 0.428 nan 8.360 nan 0.000 0.477 189 N N 0.808 119.417 118.700 -0.152 0.000 2.275 189 N HA -0.004 4.740 4.740 0.007 0.000 0.236 189 N C -0.411 175.062 175.510 -0.061 0.000 1.154 189 N CA -0.045 52.928 53.050 -0.127 0.000 0.866 189 N CB 0.575 38.919 38.487 -0.237 0.000 1.093 189 N HN 0.017 nan 8.380 nan 0.000 0.515 190 N N 1.254 119.933 118.700 -0.034 0.000 2.705 190 N HA -0.211 4.533 4.740 0.007 0.000 0.255 190 N C -0.747 174.777 175.510 0.023 0.000 1.008 190 N CA 0.584 53.636 53.050 0.003 0.000 0.742 190 N CB -0.568 37.920 38.487 0.003 0.000 0.906 190 N HN 0.231 nan 8.380 nan 0.000 0.541 191 R N -0.035 120.489 120.500 0.040 0.000 2.674 191 R HA 0.622 4.966 4.340 0.007 0.000 0.266 191 R C 0.197 176.576 176.300 0.131 0.000 1.016 191 R CA -0.717 55.431 56.100 0.081 0.000 1.062 191 R CB 0.758 31.118 30.300 0.101 0.000 1.142 191 R HN 0.259 nan 8.270 nan 0.000 0.517 192 I N 2.026 122.678 120.570 0.137 0.000 2.352 192 I HA 0.177 4.351 4.170 0.007 0.000 0.290 192 I C -0.469 175.781 176.117 0.221 0.000 1.036 192 I CA 0.040 61.433 61.300 0.155 0.000 1.336 192 I CB 0.400 38.466 38.000 0.111 0.000 1.407 192 I HN 0.307 nan 8.210 nan 0.000 0.497 193 F N 7.050 127.076 119.950 0.127 0.000 2.375 193 F HA 0.458 4.989 4.527 0.007 0.000 0.361 193 F C 0.360 176.260 175.800 0.167 0.000 1.117 193 F CA -0.441 57.654 58.000 0.158 0.000 1.037 193 F CB 1.079 40.176 39.000 0.162 0.000 1.192 193 F HN 0.476 nan 8.300 nan 0.000 0.452 194 T N 4.665 118.915 114.554 -0.508 0.000 2.912 194 T HA 0.793 5.147 4.350 0.007 0.000 0.288 194 T C -1.378 173.179 174.700 -0.238 0.000 1.030 194 T CA -0.728 61.279 62.100 -0.155 0.000 1.020 194 T CB 1.957 70.975 68.868 0.250 0.000 1.056 194 T HN 0.666 nan 8.240 nan 0.000 0.480 195 L N 1.517 122.775 121.223 0.058 0.000 2.403 195 L HA 0.718 5.062 4.340 0.007 0.000 0.253 195 L C -1.305 175.720 176.870 0.257 0.000 1.045 195 L CA -0.683 54.170 54.840 0.022 0.000 0.845 195 L CB 2.463 44.558 42.059 0.060 0.000 1.447 195 L HN 0.855 nan 8.230 nan 0.000 0.411 196 N N 1.128 119.884 118.700 0.094 0.000 2.292 196 N HA 0.425 5.169 4.740 0.007 0.000 0.303 196 N C 0.153 175.626 175.510 -0.062 0.000 1.140 196 N CA -0.449 52.674 53.050 0.122 0.000 0.788 196 N CB 2.169 40.715 38.487 0.098 0.000 1.361 196 N HN 0.724 nan 8.380 nan 0.000 0.489 197 L N 1.414 122.586 121.223 -0.085 0.000 2.395 197 L HA -0.042 4.302 4.340 0.007 0.000 0.218 197 L C 1.268 177.934 176.870 -0.341 0.000 1.130 197 L CA 0.383 55.114 54.840 -0.181 0.000 0.826 197 L CB -0.183 41.777 42.059 -0.164 0.000 0.941 197 L HN 0.656 nan 8.230 nan 0.000 0.451 198 S N -0.884 114.572 115.700 -0.407 0.000 1.797 198 S HA -0.320 4.154 4.470 0.007 0.000 0.222 198 S C 0.495 174.659 174.600 -0.728 0.000 0.922 198 S CA 1.644 59.355 58.200 -0.814 0.000 1.575 198 S CB -0.868 61.385 63.200 -1.578 0.000 2.104 198 S HN 0.726 nan 8.310 nan 0.000 0.544 199 A N -0.755 121.701 122.820 -0.607 0.000 2.567 199 A HA 0.650 4.974 4.320 0.007 0.000 0.291 199 A C -2.881 174.516 177.584 -0.312 0.000 1.048 199 A CA -0.572 51.231 52.037 -0.390 0.000 0.661 199 A CB 0.282 19.006 19.000 -0.461 0.000 1.288 199 A HN 0.017 nan 8.150 nan 0.000 0.424 200 P HA -0.034 nan 4.420 nan 0.000 0.218 200 P C 1.333 178.614 177.300 -0.031 0.000 1.149 200 P CA 1.681 64.748 63.100 -0.056 0.000 0.817 200 P CB -0.146 31.562 31.700 0.014 0.000 0.785 201 F N -1.567 118.398 119.950 0.026 0.000 2.333 201 F HA -0.108 4.423 4.527 0.006 0.000 0.300 201 F C 1.646 177.537 175.800 0.151 0.000 1.083 201 F CA 0.943 58.988 58.000 0.076 0.000 1.395 201 F CB -1.521 37.690 39.000 0.351 0.000 1.056 201 F HN -0.186 nan 8.300 nan 0.000 0.529 202 I N 0.541 120.995 120.570 -0.193 0.000 2.315 202 I HA -0.188 3.986 4.170 0.007 0.000 0.248 202 I C 2.198 178.377 176.117 0.105 0.000 1.117 202 I CA 1.162 62.414 61.300 -0.081 0.000 1.404 202 I CB -1.441 36.339 38.000 -0.366 0.000 1.071 202 I HN 0.248 nan 8.210 nan 0.000 0.419 203 S N 0.064 115.774 115.700 0.017 0.000 2.496 203 S HA -0.028 4.446 4.470 0.007 0.000 0.224 203 S C 1.804 176.350 174.600 -0.090 0.000 0.996 203 S CA 0.478 58.693 58.200 0.025 0.000 0.927 203 S CB 0.129 63.352 63.200 0.038 0.000 0.774 203 S HN 0.520 nan 8.310 nan 0.000 0.524 204 Q N -0.318 119.352 119.800 -0.217 0.000 2.200 204 Q HA 0.155 4.499 4.340 0.007 0.000 0.197 204 Q C 0.586 176.319 176.000 -0.445 0.000 0.953 204 Q CA 0.942 56.428 55.803 -0.529 0.000 0.851 204 Q CB -0.013 28.076 28.738 -1.081 0.000 0.938 204 Q HN 0.556 nan 8.270 nan 0.000 0.488 205 F N -2.210 117.850 119.950 0.182 0.000 2.682 205 F HA 0.223 4.753 4.527 0.006 0.000 0.308 205 F C 0.201 175.798 175.800 -0.339 0.000 1.093 205 F CA -0.334 57.636 58.000 -0.051 0.000 1.244 205 F CB 0.528 39.488 39.000 -0.068 0.000 1.052 205 F HN -0.014 nan 8.300 nan 0.000 0.573 206 Y N -0.401 120.027 120.300 0.213 0.000 2.717 206 Y HA 0.242 4.797 4.550 0.007 0.000 0.250 206 Y C 1.473 177.438 175.900 0.109 0.000 1.149 206 Y CA -1.237 56.963 58.100 0.166 0.000 1.211 206 Y CB -0.356 38.214 38.460 0.183 0.000 1.289 206 Y HN -0.095 nan 8.280 nan 0.000 0.552 207 K N 0.823 121.327 120.400 0.173 0.000 2.144 207 K HA -0.301 4.023 4.320 0.007 0.000 0.209 207 K C 1.665 178.336 176.600 0.117 0.000 1.047 207 K CA 2.086 58.440 56.287 0.112 0.000 0.927 207 K CB -0.012 32.499 32.500 0.018 0.000 0.716 207 K HN 0.453 nan 8.250 nan 0.000 0.454 208 E N 0.972 121.236 120.200 0.106 0.000 2.051 208 E HA -0.162 4.192 4.350 0.007 0.000 0.192 208 E C 2.080 178.756 176.600 0.127 0.000 0.991 208 E CA 1.219 57.677 56.400 0.097 0.000 0.799 208 E CB 0.077 29.820 29.700 0.071 0.000 0.748 208 E HN 0.185 nan 8.360 nan 0.000 0.449 209 S N 0.302 116.099 115.700 0.162 0.000 2.383 209 S HA -0.131 4.343 4.470 0.007 0.000 0.227 209 S C 1.785 176.492 174.600 0.180 0.000 1.026 209 S CA 0.758 59.062 58.200 0.173 0.000 0.981 209 S CB -0.205 63.124 63.200 0.215 0.000 0.818 209 S HN 0.239 nan 8.310 nan 0.000 0.472 210 L N 1.206 122.545 121.223 0.194 0.000 2.027 210 L HA 0.066 4.410 4.340 0.007 0.000 0.206 210 L C 1.933 178.926 176.870 0.204 0.000 1.074 210 L CA 1.823 56.781 54.840 0.196 0.000 0.745 210 L CB -0.565 41.622 42.059 0.213 0.000 0.898 210 L HN 0.225 nan 8.230 nan 0.000 0.433 211 M N -0.748 118.963 119.600 0.185 0.000 2.394 211 M HA -0.105 4.379 4.480 0.007 0.000 0.264 211 M C 2.176 178.567 176.300 0.152 0.000 1.073 211 M CA 1.177 56.578 55.300 0.170 0.000 1.111 211 M CB -0.981 31.691 32.600 0.120 0.000 1.401 211 M HN 0.287 nan 8.290 nan 0.000 0.448 212 K N -0.207 120.285 120.400 0.154 0.000 2.228 212 K HA -0.004 4.320 4.320 0.007 0.000 0.202 212 K C 1.711 178.446 176.600 0.225 0.000 1.051 212 K CA 0.607 56.992 56.287 0.163 0.000 0.960 212 K CB 0.402 32.988 32.500 0.142 0.000 0.743 212 K HN 0.095 nan 8.250 nan 0.000 0.458 213 V N 0.829 120.878 119.914 0.225 0.000 2.878 213 V HA -0.117 4.007 4.120 0.007 0.000 0.250 213 V C 2.006 178.283 176.094 0.304 0.000 1.075 213 V CA 0.831 63.296 62.300 0.275 0.000 1.096 213 V CB -0.056 31.912 31.823 0.242 0.000 0.724 213 V HN 0.350 nan 8.190 nan 0.000 0.467 214 M N 0.886 120.620 119.600 0.224 0.000 2.267 214 M HA -0.083 4.401 4.480 0.007 0.000 0.263 214 M C -0.746 175.615 176.300 0.102 0.000 1.063 214 M CA 2.107 57.514 55.300 0.179 0.000 1.090 214 M CB -1.108 31.599 32.600 0.179 0.000 1.392 214 M HN 0.178 nan 8.290 nan 0.000 0.422 215 P HA -0.031 nan 4.420 nan 0.000 0.237 215 P C 0.089 177.160 177.300 -0.382 0.000 1.178 215 P CA 1.171 64.141 63.100 -0.217 0.000 0.766 215 P CB -0.094 31.394 31.700 -0.353 0.000 0.876 216 Y N -2.619 117.714 120.300 0.055 0.000 2.445 216 Y HA 0.145 4.700 4.550 0.007 0.000 0.247 216 Y C 0.836 176.859 175.900 0.205 0.000 1.129 216 Y CA -0.306 57.816 58.100 0.036 0.000 1.251 216 Y CB 0.249 38.631 38.460 -0.130 0.000 1.176 216 Y HN -0.375 nan 8.280 nan 0.000 0.522 217 V N 2.506 122.626 119.914 0.344 0.000 2.415 217 V HA -0.038 4.086 4.120 0.007 0.000 0.267 217 V C 0.371 176.566 176.094 0.168 0.000 1.042 217 V CA 0.215 62.721 62.300 0.343 0.000 1.000 217 V CB 0.707 32.668 31.823 0.230 0.000 1.015 217 V HN 0.337 nan 8.190 nan 0.000 0.478 218 D N 3.932 124.432 120.400 0.166 0.000 2.183 218 D HA 0.167 4.811 4.640 0.007 0.000 0.205 218 D C 0.504 176.783 176.300 -0.035 0.000 0.962 218 D CA 1.245 55.288 54.000 0.071 0.000 0.849 218 D CB 0.664 41.526 40.800 0.104 0.000 0.978 218 D HN 0.401 nan 8.370 nan 0.000 0.488 219 I N 1.436 121.945 120.570 -0.101 0.000 2.478 219 I HA 0.199 4.373 4.170 0.007 0.000 0.287 219 I C -1.016 174.838 176.117 -0.437 0.000 1.042 219 I CA -0.898 60.205 61.300 -0.329 0.000 1.067 219 I CB 2.660 40.382 38.000 -0.463 0.000 1.233 219 I HN -0.189 nan 8.210 nan 0.000 0.431 220 L N 7.047 127.991 121.223 -0.466 0.000 2.322 220 L HA 0.639 4.983 4.340 0.007 0.000 0.279 220 L C -1.245 175.319 176.870 -0.511 0.000 1.036 220 L CA 0.213 54.844 54.840 -0.347 0.000 0.807 220 L CB 1.171 43.105 42.059 -0.209 0.000 1.226 220 L HN 0.284 nan 8.230 nan 0.000 0.433 221 F N 2.266 122.181 119.950 -0.058 0.000 2.611 221 F HA 0.914 5.446 4.527 0.008 0.000 0.324 221 F C 0.709 176.566 175.800 0.095 0.000 1.061 221 F CA -0.081 57.908 58.000 -0.019 0.000 0.954 221 F CB 2.280 41.261 39.000 -0.031 0.000 1.301 221 F HN 0.637 nan 8.300 nan 0.000 0.482 222 G N 0.706 109.719 108.800 0.355 0.000 2.336 222 G HA2 0.236 4.200 3.960 0.007 0.000 0.300 222 G HA3 0.236 4.200 3.960 0.007 0.000 0.300 222 G C -2.318 172.661 174.900 0.132 0.000 1.375 222 G CA -1.111 44.087 45.100 0.163 0.000 0.885 222 G HN 0.942 nan 8.290 nan 0.000 0.599 223 N N -1.472 117.190 118.700 -0.063 0.000 2.741 223 N HA 0.536 5.280 4.740 0.007 0.000 0.310 223 N C 0.941 176.318 175.510 -0.222 0.000 1.295 223 N CA -0.008 52.993 53.050 -0.082 0.000 0.893 223 N CB 1.605 40.055 38.487 -0.062 0.000 1.247 223 N HN 0.472 nan 8.380 nan 0.000 0.596 224 E N -0.142 119.970 120.200 -0.147 0.000 2.038 224 E HA -0.248 4.106 4.350 0.007 0.000 0.195 224 E C 1.878 178.375 176.600 -0.171 0.000 1.000 224 E CA 2.605 58.907 56.400 -0.162 0.000 0.803 224 E CB -0.994 28.664 29.700 -0.069 0.000 0.750 224 E HN 0.789 nan 8.360 nan 0.000 0.448 225 T N -0.589 113.895 114.554 -0.117 0.000 2.746 225 T HA -0.157 4.198 4.350 0.007 0.000 0.267 225 T C 1.763 176.393 174.700 -0.116 0.000 1.039 225 T CA 1.391 63.438 62.100 -0.089 0.000 1.142 225 T CB -0.402 68.436 68.868 -0.048 0.000 0.866 225 T HN 0.185 nan 8.240 nan 0.000 0.444 226 E N 1.771 121.878 120.200 -0.154 0.000 2.110 226 E HA 0.087 4.441 4.350 0.007 0.000 0.193 226 E C 2.560 179.027 176.600 -0.222 0.000 0.988 226 E CA 1.012 57.310 56.400 -0.171 0.000 0.804 226 E CB -0.393 29.196 29.700 -0.186 0.000 0.745 226 E HN 0.665 nan 8.360 nan 0.000 0.458 227 A N 1.157 123.719 122.820 -0.431 0.000 1.930 227 A HA -0.012 4.312 4.320 0.007 0.000 0.217 227 A C 2.333 179.804 177.584 -0.188 0.000 1.175 227 A CA 1.437 53.131 52.037 -0.572 0.000 0.627 227 A CB -0.520 17.692 19.000 -1.313 0.000 0.815 227 A HN 0.285 nan 8.150 nan 0.000 0.443 228 A N -0.976 121.755 122.820 -0.148 0.000 1.898 228 A HA -0.044 4.280 4.320 0.007 0.000 0.216 228 A C 2.283 179.835 177.584 -0.054 0.000 1.181 228 A CA 2.154 54.154 52.037 -0.063 0.000 0.620 228 A CB -1.155 17.813 19.000 -0.053 0.000 0.819 228 A HN 0.396 nan 8.150 nan 0.000 0.442 229 T N -0.912 113.604 114.554 -0.063 0.000 2.821 229 T HA -0.104 4.250 4.350 0.007 0.000 0.267 229 T C 1.585 176.229 174.700 -0.093 0.000 1.046 229 T CA 1.487 63.544 62.100 -0.071 0.000 1.139 229 T CB -0.364 68.465 68.868 -0.066 0.000 0.871 229 T HN 0.458 nan 8.240 nan 0.000 0.454 230 F N 1.941 121.771 119.950 -0.200 0.000 2.186 230 F HA 0.056 4.587 4.527 0.007 0.000 0.299 230 F C 2.353 177.920 175.800 -0.389 0.000 1.090 230 F CA 0.838 58.693 58.000 -0.243 0.000 1.307 230 F CB -0.433 38.450 39.000 -0.195 0.000 1.019 230 F HN 0.132 nan 8.300 nan 0.000 0.489 231 A N 0.520 123.194 122.820 -0.243 0.000 1.873 231 A HA -0.168 4.157 4.320 0.007 0.000 0.215 231 A C 2.391 179.773 177.584 -0.336 0.000 1.186 231 A CA 1.493 53.307 52.037 -0.371 0.000 0.616 231 A CB -0.852 18.218 19.000 0.118 0.000 0.823 231 A HN 0.407 nan 8.150 nan 0.000 0.442 232 R N -0.264 120.124 120.500 -0.187 0.000 2.120 232 R HA -0.142 4.202 4.340 0.007 0.000 0.234 232 R C 1.511 177.690 176.300 -0.201 0.000 1.123 232 R CA 1.661 57.675 56.100 -0.144 0.000 0.975 232 R CB -0.130 30.118 30.300 -0.086 0.000 0.866 232 R HN 0.543 nan 8.270 nan 0.000 0.446 233 E N -0.203 119.818 120.200 -0.298 0.000 2.250 233 E HA -0.091 4.263 4.350 0.007 0.000 0.192 233 E C 1.748 178.123 176.600 -0.376 0.000 0.986 233 E CA 0.409 56.633 56.400 -0.294 0.000 0.849 233 E CB 0.168 29.700 29.700 -0.279 0.000 0.797 233 E HN 0.305 nan 8.360 nan 0.000 0.482 234 Q N -0.233 119.201 119.800 -0.611 0.000 2.424 234 Q HA 0.072 4.416 4.340 0.007 0.000 0.204 234 Q C 1.049 176.875 176.000 -0.291 0.000 0.933 234 Q CA 0.775 56.214 55.803 -0.606 0.000 0.929 234 Q CB 0.584 28.624 28.738 -1.163 0.000 1.037 234 Q HN 0.431 nan 8.270 nan 0.000 0.511 235 G N 0.129 108.803 108.800 -0.210 0.000 2.132 235 G HA2 -0.242 3.722 3.960 0.007 0.000 0.228 235 G HA3 -0.242 3.722 3.960 0.007 0.000 0.228 235 G C 0.444 175.439 174.900 0.159 0.000 1.000 235 G CA 0.171 45.260 45.100 -0.019 0.000 0.693 235 G HN 0.261 nan 8.290 nan 0.000 0.515 236 F N 0.739 120.660 119.950 -0.047 0.000 2.202 236 F HA 0.083 4.614 4.527 0.007 0.000 0.301 236 F C 1.742 177.542 175.800 -0.000 0.000 1.082 236 F CA 1.398 59.393 58.000 -0.009 0.000 1.313 236 F CB -0.457 38.553 39.000 0.017 0.000 1.024 236 F HN 0.574 nan 8.300 nan 0.000 0.495 237 E N 0.067 120.378 120.200 0.185 0.000 2.257 237 E HA -0.212 4.142 4.350 0.007 0.000 0.217 237 E C -0.005 176.650 176.600 0.092 0.000 1.248 237 E CA 0.723 57.183 56.400 0.100 0.000 0.691 237 E CB -1.762 27.980 29.700 0.070 0.000 1.185 237 E HN 0.244 nan 8.360 nan 0.000 0.377 238 T N -1.541 113.079 114.554 0.111 0.000 3.343 238 T HA 0.259 4.613 4.350 0.007 0.000 0.383 238 T C -0.395 174.364 174.700 0.099 0.000 1.615 238 T CA -0.706 61.449 62.100 0.091 0.000 1.153 238 T CB 1.213 70.133 68.868 0.087 0.000 1.434 238 T HN 0.114 nan 8.240 nan 0.000 0.476 239 K N 1.714 122.154 120.400 0.067 0.000 2.358 239 K HA 0.184 4.508 4.320 0.007 0.000 0.200 239 K C -0.071 176.564 176.600 0.058 0.000 1.030 239 K CA -0.248 56.072 56.287 0.054 0.000 1.097 239 K CB 0.348 32.868 32.500 0.033 0.000 0.862 239 K HN 0.549 nan 8.250 nan 0.000 0.534 240 D N 1.461 121.900 120.400 0.065 0.000 2.346 240 D HA -0.019 4.625 4.640 0.007 0.000 0.260 240 D C 1.016 177.372 176.300 0.093 0.000 1.252 240 D CA -0.164 53.873 54.000 0.063 0.000 0.895 240 D CB 0.627 41.456 40.800 0.050 0.000 1.097 240 D HN -0.059 nan 8.370 nan 0.000 0.489 241 I N 4.612 125.238 120.570 0.094 0.000 2.145 241 I HA -0.297 3.877 4.170 0.007 0.000 0.244 241 I C 1.852 178.089 176.117 0.199 0.000 1.075 241 I CA 1.698 63.086 61.300 0.147 0.000 1.332 241 I CB 0.030 38.109 38.000 0.131 0.000 1.033 241 I HN 0.457 nan 8.210 nan 0.000 0.410 242 K N -0.297 120.181 120.400 0.129 0.000 2.097 242 K HA -0.218 4.106 4.320 0.007 0.000 0.205 242 K C 2.083 178.731 176.600 0.080 0.000 1.050 242 K CA 1.440 57.786 56.287 0.099 0.000 0.938 242 K CB -0.222 32.313 32.500 0.059 0.000 0.718 242 K HN 0.289 nan 8.250 nan 0.000 0.442 243 E N 1.455 121.699 120.200 0.072 0.000 2.106 243 E HA -0.079 4.275 4.350 0.007 0.000 0.192 243 E C 1.722 178.351 176.600 0.049 0.000 0.984 243 E CA 0.926 57.348 56.400 0.037 0.000 0.806 243 E CB -0.110 29.608 29.700 0.029 0.000 0.750 243 E HN 0.237 nan 8.360 nan 0.000 0.458 244 I N 0.007 120.678 120.570 0.168 0.000 2.286 244 I HA -0.209 3.965 4.170 0.007 0.000 0.245 244 I C 2.267 178.607 176.117 0.371 0.000 1.104 244 I CA 0.973 62.472 61.300 0.332 0.000 1.397 244 I CB -0.303 37.941 38.000 0.406 0.000 1.072 244 I HN 0.143 nan 8.210 nan 0.000 0.417 245 A N 0.713 123.728 122.820 0.324 0.000 1.933 245 A HA -0.268 4.056 4.320 0.007 0.000 0.218 245 A C 2.391 179.982 177.584 0.010 0.000 1.175 245 A CA 1.964 54.065 52.037 0.107 0.000 0.628 245 A CB -0.515 18.462 19.000 -0.038 0.000 0.814 245 A HN 0.390 nan 8.150 nan 0.000 0.444 246 K N 0.190 120.595 120.400 0.008 0.000 2.001 246 K HA -0.157 4.167 4.320 0.007 0.000 0.208 246 K C 1.882 178.434 176.600 -0.080 0.000 1.048 246 K CA 1.622 57.885 56.287 -0.040 0.000 0.932 246 K CB -0.230 32.245 32.500 -0.041 0.000 0.715 246 K HN 0.476 nan 8.250 nan 0.000 0.437 247 K N -0.008 120.285 120.400 -0.178 0.000 2.148 247 K HA -0.059 4.265 4.320 0.007 0.000 0.204 247 K C 2.073 178.595 176.600 -0.130 0.000 1.050 247 K CA 1.707 57.771 56.287 -0.372 0.000 0.942 247 K CB -0.168 31.700 32.500 -1.055 0.000 0.724 247 K HN 0.146 nan 8.250 nan 0.000 0.446 248 T N 1.664 116.300 114.554 0.136 0.000 2.777 248 T HA -0.182 4.172 4.350 0.007 0.000 0.266 248 T C 1.920 176.697 174.700 0.128 0.000 1.040 248 T CA 1.750 64.063 62.100 0.356 0.000 1.141 248 T CB -0.164 68.945 68.868 0.402 0.000 0.868 248 T HN 0.337 nan 8.240 nan 0.000 0.444 249 Q N 1.856 121.668 119.800 0.020 0.000 2.224 249 Q HA 0.135 4.479 4.340 0.007 0.000 0.203 249 Q C 1.862 177.859 176.000 -0.004 0.000 0.970 249 Q CA 1.637 57.425 55.803 -0.025 0.000 0.865 249 Q CB -0.530 28.170 28.738 -0.063 0.000 0.922 249 Q HN 0.435 nan 8.270 nan 0.000 0.445 250 A N 0.165 122.986 122.820 0.002 0.000 2.251 250 A HA 0.266 4.590 4.320 0.007 0.000 0.209 250 A C 0.488 178.089 177.584 0.029 0.000 1.187 250 A CA -0.319 51.718 52.037 -0.001 0.000 0.823 250 A CB -0.338 18.646 19.000 -0.026 0.000 0.846 250 A HN 0.380 nan 8.150 nan 0.000 0.486 251 L N 0.412 121.680 121.223 0.074 0.000 2.483 251 L HA 0.124 4.468 4.340 0.007 0.000 0.277 251 L C -2.056 174.847 176.870 0.054 0.000 1.248 251 L CA -1.527 53.377 54.840 0.106 0.000 0.825 251 L CB -0.175 41.996 42.059 0.186 0.000 1.096 251 L HN 0.065 nan 8.230 nan 0.000 0.512 252 P HA 0.080 nan 4.420 nan 0.000 0.263 252 P C -1.043 176.238 177.300 -0.032 0.000 1.195 252 P CA 0.221 63.323 63.100 0.004 0.000 0.762 252 P CB 0.445 32.148 31.700 0.005 0.000 0.799 253 K N 2.912 123.279 120.400 -0.054 0.000 2.292 253 K HA 0.344 4.668 4.320 0.007 0.000 0.257 253 K C 0.803 177.319 176.600 -0.140 0.000 0.940 253 K CA -0.704 55.529 56.287 -0.091 0.000 0.811 253 K CB 1.143 33.613 32.500 -0.049 0.000 1.120 253 K HN 0.144 nan 8.250 nan 0.000 0.428 254 M N 2.329 121.774 119.600 -0.258 0.000 2.081 254 M HA -0.038 4.446 4.480 0.007 0.000 0.261 254 M C 0.406 176.624 176.300 -0.137 0.000 1.075 254 M CA 1.565 56.695 55.300 -0.284 0.000 1.133 254 M CB -0.311 31.913 32.600 -0.627 0.000 1.330 254 M HN 0.571 nan 8.290 nan 0.000 0.414 255 N N -0.049 118.594 118.700 -0.094 0.000 2.469 255 N HA 0.105 4.849 4.740 0.007 0.000 0.239 255 N C 0.385 175.881 175.510 -0.023 0.000 1.053 255 N CA 0.395 53.424 53.050 -0.035 0.000 0.937 255 N CB 0.517 39.006 38.487 0.003 0.000 1.163 255 N HN 0.270 nan 8.380 nan 0.000 0.509 256 S N 3.208 118.893 115.700 -0.023 0.000 2.474 256 S HA -0.118 4.356 4.470 0.007 0.000 0.235 256 S C 1.329 175.925 174.600 -0.007 0.000 0.997 256 S CA 0.654 58.844 58.200 -0.016 0.000 0.949 256 S CB -0.180 63.011 63.200 -0.016 0.000 0.766 256 S HN 0.604 nan 8.310 nan 0.000 0.517 257 K N 0.716 121.114 120.400 -0.003 0.000 2.147 257 K HA 0.040 4.364 4.320 0.007 0.000 0.205 257 K C 0.841 177.444 176.600 0.005 0.000 1.049 257 K CA 0.812 57.100 56.287 0.001 0.000 0.936 257 K CB -0.026 32.476 32.500 0.004 0.000 0.722 257 K HN 0.311 nan 8.250 nan 0.000 0.446 258 R N 0.656 121.161 120.500 0.008 0.000 2.589 258 R HA 0.196 4.540 4.340 0.007 0.000 0.293 258 R C -0.775 175.527 176.300 0.005 0.000 0.963 258 R CA -0.629 55.479 56.100 0.012 0.000 0.905 258 R CB 1.664 31.981 30.300 0.028 0.000 1.144 258 R HN -0.108 nan 8.270 nan 0.000 0.459 259 Q N 1.648 121.448 119.800 -0.000 0.000 2.235 259 Q HA 0.288 4.632 4.340 0.007 0.000 0.256 259 Q C -0.724 175.268 176.000 -0.013 0.000 0.951 259 Q CA -0.587 55.212 55.803 -0.008 0.000 0.890 259 Q CB 1.278 30.011 28.738 -0.009 0.000 1.279 259 Q HN 0.401 nan 8.270 nan 0.000 0.444 260 R N 2.665 123.152 120.500 -0.022 0.000 2.641 260 R HA 0.374 4.718 4.340 0.007 0.000 0.269 260 R C -0.669 175.590 176.300 -0.069 0.000 1.074 260 R CA -0.037 56.039 56.100 -0.039 0.000 1.133 260 R CB 0.403 30.681 30.300 -0.036 0.000 1.029 260 R HN 0.714 nan 8.270 nan 0.000 0.488 261 I N 3.540 124.041 120.570 -0.114 0.000 2.498 261 I HA 0.296 4.470 4.170 0.007 0.000 0.290 261 I C -0.760 175.185 176.117 -0.286 0.000 1.032 261 I CA -1.126 60.076 61.300 -0.164 0.000 1.073 261 I CB 2.163 40.078 38.000 -0.141 0.000 1.251 261 I HN 0.292 nan 8.210 nan 0.000 0.426 262 V N 6.804 126.520 119.914 -0.331 0.000 2.555 262 V HA 0.532 4.656 4.120 0.007 0.000 0.302 262 V C -0.145 175.584 176.094 -0.609 0.000 1.038 262 V CA -0.515 61.467 62.300 -0.530 0.000 0.887 262 V CB 2.446 33.922 31.823 -0.578 0.000 0.991 262 V HN 0.485 nan 8.190 nan 0.000 0.434 263 I N 4.800 124.946 120.570 -0.706 0.000 2.503 263 I HA 0.406 4.581 4.170 0.007 0.000 0.282 263 I C -1.595 174.395 176.117 -0.210 0.000 1.059 263 I CA -0.120 60.922 61.300 -0.430 0.000 1.081 263 I CB 1.755 39.539 38.000 -0.360 0.000 1.210 263 I HN 0.410 nan 8.210 nan 0.000 0.450 264 F N 3.648 123.561 119.950 -0.061 0.000 2.403 264 F HA 0.337 4.867 4.527 0.006 0.000 0.355 264 F C 0.926 176.662 175.800 -0.106 0.000 1.119 264 F CA -1.317 56.644 58.000 -0.064 0.000 1.007 264 F CB 1.795 40.778 39.000 -0.029 0.000 1.194 264 F HN 0.327 nan 8.300 nan 0.000 0.443 265 T N 0.118 114.686 114.554 0.024 0.000 2.897 265 T HA 0.339 4.693 4.350 0.007 0.000 0.294 265 T C 0.105 174.787 174.700 -0.030 0.000 1.004 265 T CA -0.570 61.458 62.100 -0.120 0.000 1.106 265 T CB 1.359 70.046 68.868 -0.303 0.000 0.949 265 T HN 0.671 nan 8.240 nan 0.000 0.520 266 Q N 1.494 121.283 119.800 -0.017 0.000 2.182 266 Q HA 0.379 4.723 4.340 0.007 0.000 0.305 266 Q C 1.271 177.268 176.000 -0.006 0.000 0.880 266 Q CA -0.217 55.585 55.803 -0.002 0.000 1.131 266 Q CB 0.416 29.168 28.738 0.024 0.000 1.237 266 Q HN 1.223 nan 8.270 nan 0.000 0.447 267 G N 1.802 110.592 108.800 -0.017 0.000 2.574 267 G HA2 -0.437 3.527 3.960 0.007 0.000 0.301 267 G HA3 -0.437 3.527 3.960 0.007 0.000 0.301 267 G C 0.660 175.559 174.900 -0.001 0.000 1.166 267 G CA 0.490 45.584 45.100 -0.009 0.000 0.971 267 G HN 0.459 nan 8.290 nan 0.000 0.542 268 R N 1.275 121.774 120.500 -0.002 0.000 2.200 268 R HA 0.168 4.512 4.340 0.007 0.000 0.208 268 R C 0.595 176.893 176.300 -0.003 0.000 1.033 268 R CA 0.669 56.767 56.100 -0.004 0.000 1.000 268 R CB -0.162 30.135 30.300 -0.005 0.000 0.906 268 R HN 0.526 nan 8.270 nan 0.000 0.462 269 D N 1.438 121.842 120.400 0.005 0.000 2.363 269 D HA 0.000 4.644 4.640 0.007 0.000 0.240 269 D C -0.117 176.202 176.300 0.031 0.000 1.236 269 D CA 0.226 54.234 54.000 0.014 0.000 0.927 269 D CB 0.397 41.207 40.800 0.017 0.000 1.150 269 D HN -0.068 nan 8.370 nan 0.000 0.458 270 D N 0.040 120.467 120.400 0.046 0.000 2.419 270 D HA 0.035 4.679 4.640 0.007 0.000 0.236 270 D C 0.019 176.394 176.300 0.125 0.000 1.165 270 D CA 0.605 54.660 54.000 0.091 0.000 0.882 270 D CB 0.384 41.233 40.800 0.082 0.000 1.201 270 D HN 0.039 nan 8.370 nan 0.000 0.443 271 T N 1.234 115.915 114.554 0.212 0.000 2.909 271 T HA 0.513 4.867 4.350 0.007 0.000 0.286 271 T C 0.386 175.228 174.700 0.236 0.000 1.002 271 T CA -0.375 61.825 62.100 0.168 0.000 1.074 271 T CB 0.543 69.496 68.868 0.140 0.000 0.984 271 T HN 0.124 nan 8.240 nan 0.000 0.495 272 I N 2.787 123.460 120.570 0.171 0.000 2.389 272 I HA 0.420 4.594 4.170 0.007 0.000 0.288 272 I C -0.191 175.970 176.117 0.074 0.000 0.999 272 I CA -0.324 61.074 61.300 0.163 0.000 1.129 272 I CB 1.549 39.640 38.000 0.152 0.000 1.288 272 I HN 0.392 nan 8.210 nan 0.000 0.444 273 M N 6.212 125.902 119.600 0.150 0.000 2.167 273 M HA 0.765 5.249 4.480 0.007 0.000 0.333 273 M C -1.150 175.162 176.300 0.020 0.000 1.030 273 M CA -0.482 54.847 55.300 0.049 0.000 0.963 273 M CB 1.400 34.088 32.600 0.147 0.000 1.589 273 M HN 0.686 nan 8.290 nan 0.000 0.431 274 A N 3.410 126.177 122.820 -0.088 0.000 2.330 274 A HA 0.879 5.204 4.320 0.007 0.000 0.327 274 A C -0.407 177.136 177.584 -0.068 0.000 1.155 274 A CA -0.459 51.538 52.037 -0.067 0.000 0.803 274 A CB 1.178 20.118 19.000 -0.101 0.000 1.208 274 A HN 0.836 nan 8.150 nan 0.000 0.477 275 T N -1.695 112.840 114.554 -0.031 0.000 2.865 275 T HA 0.444 4.798 4.350 0.007 0.000 0.294 275 T C 0.786 175.474 174.700 -0.021 0.000 1.119 275 T CA -0.094 61.991 62.100 -0.026 0.000 1.007 275 T CB 1.364 70.232 68.868 0.001 0.000 1.225 275 T HN 0.644 nan 8.240 nan 0.000 0.515 276 E N 0.643 120.832 120.200 -0.018 0.000 2.086 276 E HA -0.223 4.131 4.350 0.007 0.000 0.200 276 E C 1.857 178.451 176.600 -0.011 0.000 1.012 276 E CA 2.190 58.581 56.400 -0.015 0.000 0.812 276 E CB -0.287 29.406 29.700 -0.012 0.000 0.743 276 E HN 0.680 nan 8.360 nan 0.000 0.453 277 S N 0.176 115.873 115.700 -0.004 0.000 2.344 277 S HA -0.101 4.373 4.470 0.007 0.000 0.217 277 S C 0.945 175.544 174.600 -0.001 0.000 1.033 277 S CA 1.237 59.437 58.200 -0.001 0.000 1.017 277 S CB -0.145 63.059 63.200 0.006 0.000 0.941 277 S HN 0.314 nan 8.310 nan 0.000 0.430 278 E N -0.973 119.229 120.200 0.003 0.000 2.408 278 E HA 0.550 4.904 4.350 0.007 0.000 0.266 278 E C -1.798 174.806 176.600 0.007 0.000 1.025 278 E CA -0.695 55.706 56.400 0.002 0.000 0.881 278 E CB 1.839 31.541 29.700 0.004 0.000 1.660 278 E HN -0.050 nan 8.360 nan 0.000 0.458 279 V N 1.195 121.113 119.914 0.007 0.000 2.409 279 V HA 0.451 4.575 4.120 0.007 0.000 0.291 279 V C -0.502 175.604 176.094 0.019 0.000 1.020 279 V CA -0.424 61.886 62.300 0.016 0.000 0.848 279 V CB 1.554 33.383 31.823 0.010 0.000 0.990 279 V HN 0.600 nan 8.190 nan 0.000 0.430 280 T N 3.595 118.179 114.554 0.051 0.000 2.887 280 T HA 0.785 5.139 4.350 0.007 0.000 0.288 280 T C -0.144 174.539 174.700 -0.028 0.000 1.021 280 T CA -0.342 61.742 62.100 -0.027 0.000 1.000 280 T CB 1.937 70.779 68.868 -0.044 0.000 1.034 280 T HN 0.913 nan 8.240 nan 0.000 0.467 281 A N 2.032 124.732 122.820 -0.199 0.000 2.325 281 A HA 0.868 5.192 4.320 0.007 0.000 0.333 281 A C -1.314 176.066 177.584 -0.340 0.000 1.155 281 A CA -0.572 51.406 52.037 -0.099 0.000 0.814 281 A CB 0.429 19.408 19.000 -0.035 0.000 1.206 281 A HN 0.732 nan 8.150 nan 0.000 0.482 282 F N 1.228 121.244 119.950 0.110 0.000 2.539 282 F HA 0.554 5.085 4.527 0.007 0.000 0.328 282 F C 0.728 176.604 175.800 0.127 0.000 1.148 282 F CA -0.366 57.729 58.000 0.157 0.000 0.940 282 F CB 1.921 41.087 39.000 0.276 0.000 1.194 282 F HN 0.749 nan 8.300 nan 0.000 0.438 283 A N 2.973 125.884 122.820 0.151 0.000 2.462 283 A HA 0.532 4.856 4.320 0.007 0.000 0.243 283 A C -0.050 177.440 177.584 -0.156 0.000 1.076 283 A CA -0.341 51.709 52.037 0.021 0.000 0.773 283 A CB 0.195 19.196 19.000 0.001 0.000 1.010 283 A HN 0.563 nan 8.150 nan 0.000 0.493 284 V N 3.102 122.862 119.914 -0.256 0.000 2.953 284 V HA 0.136 4.260 4.120 0.007 0.000 0.304 284 V C 0.765 176.716 176.094 -0.239 0.000 1.073 284 V CA -0.577 61.422 62.300 -0.502 0.000 1.064 284 V CB 1.088 32.756 31.823 -0.259 0.000 1.047 284 V HN 0.715 nan 8.190 nan 0.000 0.478 285 L N 2.296 123.409 121.223 -0.184 0.000 2.499 285 L HA 0.076 4.420 4.340 0.007 0.000 0.273 285 L C 0.798 177.658 176.870 -0.017 0.000 1.195 285 L CA -0.063 54.757 54.840 -0.034 0.000 0.882 285 L CB -0.115 41.974 42.059 0.050 0.000 1.133 285 L HN 0.642 nan 8.230 nan 0.000 0.483 286 D N 3.182 123.581 120.400 -0.002 0.000 2.895 286 D HA -0.083 4.561 4.640 0.007 0.000 0.235 286 D C 1.117 177.422 176.300 0.008 0.000 1.205 286 D CA 0.393 54.394 54.000 0.002 0.000 1.047 286 D CB 0.073 40.877 40.800 0.006 0.000 1.192 286 D HN 0.556 nan 8.370 nan 0.000 0.437 287 Q N -0.302 119.503 119.800 0.007 0.000 2.380 287 Q HA 0.037 4.381 4.340 0.007 0.000 0.254 287 Q C 0.087 176.087 176.000 0.001 0.000 0.927 287 Q CA -0.225 55.583 55.803 0.008 0.000 0.950 287 Q CB 0.111 28.854 28.738 0.008 0.000 1.206 287 Q HN 0.127 nan 8.270 nan 0.000 0.414 288 D N 2.552 122.953 120.400 0.001 0.000 2.192 288 D HA -0.207 4.437 4.640 0.007 0.000 0.238 288 D C 0.811 177.110 176.300 -0.002 0.000 1.348 288 D CA 1.115 55.114 54.000 -0.001 0.000 0.938 288 D CB 0.274 41.074 40.800 0.000 0.000 1.256 288 D HN 0.581 nan 8.370 nan 0.000 0.529 289 Q N -1.451 118.348 119.800 -0.003 0.000 2.334 289 Q HA -0.333 4.011 4.340 0.007 0.000 0.231 289 Q C 0.515 176.511 176.000 -0.007 0.000 0.887 289 Q CA 1.854 57.655 55.803 -0.004 0.000 1.261 289 Q CB -1.310 27.427 28.738 -0.001 0.000 1.788 289 Q HN 0.328 nan 8.270 nan 0.000 0.560 290 K N 1.496 121.891 120.400 -0.009 0.000 2.486 290 K HA -0.035 4.289 4.320 0.007 0.000 0.194 290 K C 1.113 177.702 176.600 -0.017 0.000 1.033 290 K CA 1.352 57.631 56.287 -0.014 0.000 1.004 290 K CB -0.320 32.171 32.500 -0.016 0.000 0.798 290 K HN 0.758 nan 8.250 nan 0.000 0.495 291 E N 1.379 121.570 120.200 -0.014 0.000 3.442 291 E HA -0.359 3.995 4.350 0.007 0.000 0.345 291 E C 0.136 176.723 176.600 -0.021 0.000 1.218 291 E CA 2.262 58.653 56.400 -0.015 0.000 1.674 291 E CB -1.663 28.030 29.700 -0.013 0.000 1.582 291 E HN 0.407 nan 8.360 nan 0.000 0.332 292 I N 3.210 123.765 120.570 -0.025 0.000 2.668 292 I HA 0.113 4.287 4.170 0.007 0.000 0.309 292 I C 0.013 176.106 176.117 -0.040 0.000 1.195 292 I CA 0.300 61.581 61.300 -0.032 0.000 1.919 292 I CB -1.322 36.658 38.000 -0.034 0.000 1.551 292 I HN 0.209 nan 8.210 nan 0.000 0.908 293 I N 0.417 120.965 120.570 -0.037 0.000 2.466 293 I HA 0.348 4.522 4.170 0.007 0.000 0.279 293 I C -0.124 175.968 176.117 -0.041 0.000 1.033 293 I CA -0.879 60.396 61.300 -0.042 0.000 1.123 293 I CB 1.257 39.238 38.000 -0.033 0.000 1.237 293 I HN 0.055 nan 8.210 nan 0.000 0.460 294 D N 5.070 125.437 120.400 -0.054 0.000 2.503 294 D HA -0.049 4.595 4.640 0.007 0.000 0.280 294 D C 1.235 177.515 176.300 -0.033 0.000 1.405 294 D CA 0.613 54.583 54.000 -0.050 0.000 1.049 294 D CB 0.857 41.613 40.800 -0.072 0.000 1.127 294 D HN 0.693 nan 8.370 nan 0.000 0.551 295 T N 3.073 117.614 114.554 -0.021 0.000 2.665 295 T HA -0.231 4.123 4.350 0.007 0.000 0.268 295 T C 1.580 176.279 174.700 -0.002 0.000 1.035 295 T CA 1.778 63.872 62.100 -0.010 0.000 1.151 295 T CB -0.259 68.605 68.868 -0.007 0.000 0.862 295 T HN 0.546 nan 8.240 nan 0.000 0.438 296 N N 0.761 119.463 118.700 0.003 0.000 2.043 296 N HA -0.053 4.691 4.740 0.007 0.000 0.193 296 N C 2.287 177.804 175.510 0.012 0.000 1.037 296 N CA 1.011 54.075 53.050 0.022 0.000 0.851 296 N CB -0.470 38.041 38.487 0.039 0.000 1.027 296 N HN 0.418 nan 8.380 nan 0.000 0.422 297 G N 0.534 109.324 108.800 -0.017 0.000 2.450 297 G HA2 -0.209 3.755 3.960 0.007 0.000 0.220 297 G HA3 -0.209 3.755 3.960 0.007 0.000 0.220 297 G C 1.564 176.444 174.900 -0.034 0.000 1.130 297 G CA 0.896 45.972 45.100 -0.041 0.000 0.760 297 G HN 0.405 nan 8.290 nan 0.000 0.557 298 A N 0.910 123.719 122.820 -0.019 0.000 1.898 298 A HA 0.191 4.515 4.320 0.007 0.000 0.216 298 A C 2.726 180.338 177.584 0.047 0.000 1.181 298 A CA 1.991 54.032 52.037 0.005 0.000 0.620 298 A CB -1.074 17.930 19.000 0.008 0.000 0.819 298 A HN 0.505 nan 8.150 nan 0.000 0.442 299 G N -0.137 108.684 108.800 0.035 0.000 2.440 299 G HA2 -0.276 3.688 3.960 0.007 0.000 0.218 299 G HA3 -0.276 3.688 3.960 0.007 0.000 0.218 299 G C 1.156 176.092 174.900 0.059 0.000 1.154 299 G CA 1.326 46.457 45.100 0.052 0.000 0.767 299 G HN 0.450 nan 8.290 nan 0.000 0.552 300 D N 0.805 121.216 120.400 0.018 0.000 2.117 300 D HA 0.013 4.658 4.640 0.007 0.000 0.198 300 D C 2.817 179.076 176.300 -0.067 0.000 0.982 300 D CA 1.190 55.177 54.000 -0.021 0.000 0.828 300 D CB -0.435 40.356 40.800 -0.014 0.000 0.967 300 D HN 0.302 nan 8.370 nan 0.000 0.464 301 A N 0.270 123.065 122.820 -0.043 0.000 1.930 301 A HA -0.140 4.184 4.320 0.007 0.000 0.217 301 A C 2.070 179.626 177.584 -0.047 0.000 1.175 301 A CA 0.804 52.804 52.037 -0.062 0.000 0.627 301 A CB -0.945 18.015 19.000 -0.066 0.000 0.815 301 A HN 0.222 nan 8.150 nan 0.000 0.443 302 F N 1.111 121.007 119.950 -0.089 0.000 2.043 302 F HA -0.247 4.284 4.527 0.007 0.000 0.297 302 F C 2.276 177.983 175.800 -0.156 0.000 1.118 302 F CA 2.388 60.337 58.000 -0.085 0.000 1.202 302 F CB -0.613 38.340 39.000 -0.079 0.000 0.965 302 F HN 0.036 nan 8.300 nan 0.000 0.482 303 V N 0.620 120.357 119.914 -0.295 0.000 2.332 303 V HA -0.273 3.851 4.120 0.007 0.000 0.248 303 V C 2.761 178.524 176.094 -0.553 0.000 1.055 303 V CA 1.909 63.791 62.300 -0.696 0.000 1.038 303 V CB -1.822 29.414 31.823 -0.979 0.000 0.651 303 V HN 0.606 nan 8.190 nan 0.000 0.450 304 G N 0.170 108.756 108.800 -0.356 0.000 2.446 304 G HA2 -0.185 3.779 3.960 0.007 0.000 0.217 304 G HA3 -0.185 3.779 3.960 0.007 0.000 0.217 304 G C 1.639 176.441 174.900 -0.163 0.000 1.168 304 G CA 1.030 45.995 45.100 -0.225 0.000 0.771 304 G HN 0.585 nan 8.290 nan 0.000 0.551 305 G N 0.395 109.095 108.800 -0.166 0.000 2.459 305 G HA2 -0.241 3.723 3.960 0.007 0.000 0.217 305 G HA3 -0.241 3.723 3.960 0.007 0.000 0.217 305 G C 1.658 176.442 174.900 -0.192 0.000 1.183 305 G CA 0.998 46.024 45.100 -0.123 0.000 0.776 305 G HN 0.344 nan 8.290 nan 0.000 0.552 306 F N 1.259 120.904 119.950 -0.508 0.000 2.126 306 F HA -0.019 4.512 4.527 0.006 0.000 0.299 306 F C 2.496 178.145 175.800 -0.253 0.000 1.096 306 F CA 1.248 58.991 58.000 -0.429 0.000 1.255 306 F CB -0.167 38.505 39.000 -0.547 0.000 0.997 306 F HN 0.040 nan 8.300 nan 0.000 0.479 307 L N -0.242 120.984 121.223 0.005 0.000 2.093 307 L HA -0.217 4.127 4.340 0.007 0.000 0.208 307 L C 2.760 179.586 176.870 -0.073 0.000 1.085 307 L CA 1.378 56.206 54.840 -0.019 0.000 0.755 307 L CB -1.180 40.805 42.059 -0.124 0.000 0.904 307 L HN 0.315 nan 8.230 nan 0.000 0.435 308 S N -0.365 115.280 115.700 -0.092 0.000 2.372 308 S HA -0.274 4.200 4.470 0.007 0.000 0.227 308 S C 1.913 176.446 174.600 -0.112 0.000 1.044 308 S CA 1.246 59.398 58.200 -0.080 0.000 1.050 308 S CB -0.357 62.807 63.200 -0.060 0.000 0.901 308 S HN 0.427 nan 8.310 nan 0.000 0.447 309 Q N 0.816 120.511 119.800 -0.176 0.000 2.062 309 Q HA 0.211 4.555 4.340 0.007 0.000 0.196 309 Q C 2.395 178.275 176.000 -0.201 0.000 0.967 309 Q CA 0.646 56.327 55.803 -0.204 0.000 0.832 309 Q CB -0.995 27.580 28.738 -0.272 0.000 0.899 309 Q HN 0.470 nan 8.270 nan 0.000 0.442 310 L N 0.929 121.997 121.223 -0.257 0.000 2.051 310 L HA -0.178 4.166 4.340 0.007 0.000 0.214 310 L C 2.239 179.064 176.870 -0.076 0.000 1.076 310 L CA 1.523 56.257 54.840 -0.177 0.000 0.758 310 L CB -0.836 41.177 42.059 -0.076 0.000 0.890 310 L HN 0.080 nan 8.230 nan 0.000 0.433 311 V N 0.368 120.249 119.914 -0.056 0.000 2.469 311 V HA -0.218 3.906 4.120 0.007 0.000 0.251 311 V C 2.050 178.123 176.094 -0.034 0.000 1.064 311 V CA 1.903 64.188 62.300 -0.026 0.000 1.066 311 V CB -0.227 31.587 31.823 -0.016 0.000 0.667 311 V HN 0.758 nan 8.190 nan 0.000 0.461 312 S N -1.418 114.247 115.700 -0.058 0.000 2.552 312 S HA 0.195 4.669 4.470 0.007 0.000 0.246 312 S C 0.436 174.998 174.600 -0.063 0.000 1.019 312 S CA 0.088 58.254 58.200 -0.056 0.000 1.045 312 S CB 0.096 63.259 63.200 -0.062 0.000 0.784 312 S HN 0.628 nan 8.310 nan 0.000 0.453 313 D N 1.068 121.430 120.400 -0.062 0.000 2.983 313 D HA -0.109 4.535 4.640 0.007 0.000 0.225 313 D C -0.239 176.011 176.300 -0.082 0.000 1.174 313 D CA 0.895 54.858 54.000 -0.062 0.000 0.831 313 D CB -0.458 40.317 40.800 -0.041 0.000 1.104 313 D HN 0.360 nan 8.370 nan 0.000 0.421 314 K N 0.477 120.809 120.400 -0.114 0.000 2.286 314 K HA 0.225 4.550 4.320 0.007 0.000 0.256 314 K C -1.937 174.582 176.600 -0.135 0.000 0.999 314 K CA -0.996 55.215 56.287 -0.125 0.000 0.908 314 K CB -0.384 32.023 32.500 -0.156 0.000 0.981 314 K HN 0.093 nan 8.250 nan 0.000 0.500 315 P HA 0.119 nan 4.420 nan 0.000 0.272 315 P C 1.005 178.217 177.300 -0.147 0.000 1.230 315 P CA -0.236 62.808 63.100 -0.093 0.000 0.788 315 P CB 0.473 32.141 31.700 -0.055 0.000 0.949 316 L N 0.475 121.630 121.223 -0.114 0.000 2.042 316 L HA -0.205 4.139 4.340 0.007 0.000 0.210 316 L C 2.148 178.904 176.870 -0.189 0.000 1.076 316 L CA 1.939 56.692 54.840 -0.145 0.000 0.749 316 L CB -1.248 40.802 42.059 -0.015 0.000 0.893 316 L HN 0.439 nan 8.230 nan 0.000 0.432 317 T N -1.130 113.362 114.554 -0.104 0.000 2.849 317 T HA -0.223 4.131 4.350 0.007 0.000 0.270 317 T C 1.755 176.385 174.700 -0.117 0.000 1.066 317 T CA 1.528 63.571 62.100 -0.094 0.000 1.130 317 T CB -0.074 68.859 68.868 0.108 0.000 0.864 317 T HN 0.260 nan 8.240 nan 0.000 0.481 318 E N 0.060 120.175 120.200 -0.141 0.000 2.076 318 E HA -0.032 4.322 4.350 0.007 0.000 0.190 318 E C 2.313 178.762 176.600 -0.252 0.000 0.979 318 E CA 0.731 57.041 56.400 -0.150 0.000 0.807 318 E CB -0.561 29.055 29.700 -0.139 0.000 0.761 318 E HN 0.434 nan 8.360 nan 0.000 0.454 319 C N 0.289 119.333 119.300 -0.427 0.000 2.393 319 C HA -0.142 4.322 4.460 0.007 0.000 0.276 319 C C 2.559 177.226 174.990 -0.539 0.000 1.215 319 C CA 0.927 59.475 59.018 -0.783 0.000 1.743 319 C CB -1.056 25.741 27.740 -1.573 0.000 2.044 319 C HN 0.479 nan 8.230 nan 0.000 0.464 320 I N -0.020 120.370 120.570 -0.300 0.000 2.286 320 I HA -0.218 3.956 4.170 0.007 0.000 0.248 320 I C 2.868 178.919 176.117 -0.111 0.000 1.115 320 I CA 1.393 62.628 61.300 -0.108 0.000 1.392 320 I CB -0.586 37.221 38.000 -0.323 0.000 1.065 320 I HN 0.343 nan 8.210 nan 0.000 0.418 321 R N 0.805 121.274 120.500 -0.051 0.000 2.081 321 R HA -0.157 4.187 4.340 0.007 0.000 0.235 321 R C 2.424 178.782 176.300 0.096 0.000 1.131 321 R CA 1.549 57.703 56.100 0.090 0.000 0.960 321 R CB -0.221 30.105 30.300 0.044 0.000 0.856 321 R HN 0.371 nan 8.270 nan 0.000 0.436 322 A N 0.094 122.898 122.820 -0.028 0.000 1.898 322 A HA -0.061 4.263 4.320 0.007 0.000 0.216 322 A C 2.294 179.880 177.584 0.004 0.000 1.181 322 A CA 1.662 53.699 52.037 0.000 0.000 0.620 322 A CB -1.162 17.770 19.000 -0.115 0.000 0.819 322 A HN 0.535 nan 8.150 nan 0.000 0.442 323 G N -0.868 107.800 108.800 -0.220 0.000 2.491 323 G HA2 -0.326 3.638 3.960 0.007 0.000 0.218 323 G HA3 -0.326 3.638 3.960 0.007 0.000 0.218 323 G C 1.487 176.436 174.900 0.081 0.000 1.180 323 G CA 1.255 46.051 45.100 -0.507 0.000 0.774 323 G HN 0.637 nan 8.290 nan 0.000 0.562 324 H N -1.148 118.115 119.070 0.321 0.000 2.422 324 H HA -0.088 4.472 4.556 0.007 0.000 0.298 324 H C 2.081 177.534 175.328 0.209 0.000 1.098 324 H CA 1.329 57.564 56.048 0.312 0.000 1.315 324 H CB -0.394 29.526 29.762 0.262 0.000 1.382 324 H HN 0.526 nan 8.280 nan 0.000 0.523 325 Y N 1.187 121.618 120.300 0.218 0.000 2.114 325 Y HA -0.085 4.468 4.550 0.006 0.000 0.284 325 Y C 2.703 178.694 175.900 0.151 0.000 1.119 325 Y CA 1.483 59.674 58.100 0.151 0.000 1.108 325 Y CB -0.741 37.780 38.460 0.102 0.000 0.995 325 Y HN 0.100 nan 8.280 nan 0.000 0.491 326 A N 1.215 124.032 122.820 -0.005 0.000 1.903 326 A HA -0.294 4.030 4.320 0.007 0.000 0.219 326 A C 2.420 179.941 177.584 -0.105 0.000 1.191 326 A CA 2.726 54.725 52.037 -0.063 0.000 0.638 326 A CB -1.761 17.273 19.000 0.055 0.000 0.823 326 A HN 0.751 nan 8.150 nan 0.000 0.451 327 A N -0.209 122.621 122.820 0.018 0.000 2.076 327 A HA -0.055 4.269 4.320 0.007 0.000 0.220 327 A C 2.364 179.942 177.584 -0.010 0.000 1.160 327 A CA 2.263 54.331 52.037 0.052 0.000 0.653 327 A CB -0.728 18.397 19.000 0.208 0.000 0.801 327 A HN 0.980 nan 8.150 nan 0.000 0.455 328 S N -0.965 114.701 115.700 -0.056 0.000 2.439 328 S HA 0.094 4.568 4.470 0.007 0.000 0.224 328 S C 1.649 176.169 174.600 -0.134 0.000 1.029 328 S CA 0.688 58.845 58.200 -0.071 0.000 0.946 328 S CB -0.195 62.986 63.200 -0.032 0.000 0.797 328 S HN 0.329 nan 8.310 nan 0.000 0.504 329 I N 2.218 122.642 120.570 -0.244 0.000 2.405 329 I HA 0.180 4.354 4.170 0.007 0.000 0.236 329 I C 0.891 176.865 176.117 -0.239 0.000 1.071 329 I CA 0.326 61.479 61.300 -0.245 0.000 1.398 329 I CB -1.058 36.740 38.000 -0.336 0.000 1.162 329 I HN 0.223 nan 8.210 nan 0.000 0.432 330 I N 4.667 125.050 120.570 -0.312 0.000 2.800 330 I HA -0.058 4.116 4.170 0.007 0.000 0.309 330 I C 0.169 176.152 176.117 -0.224 0.000 1.182 330 I CA 0.846 61.947 61.300 -0.332 0.000 1.794 330 I CB -1.666 36.098 38.000 -0.393 0.000 1.548 330 I HN 0.082 nan 8.210 nan 0.000 0.850 331 I N 5.342 125.794 120.570 -0.196 0.000 2.354 331 I HA 0.322 4.496 4.170 0.007 0.000 0.286 331 I C 0.817 176.830 176.117 -0.173 0.000 1.007 331 I CA -0.723 60.483 61.300 -0.156 0.000 1.167 331 I CB 1.184 39.114 38.000 -0.116 0.000 1.320 331 I HN 0.385 nan 8.210 nan 0.000 0.458 332 R N 5.510 125.891 120.500 -0.199 0.000 2.641 332 R HA 0.461 4.805 4.340 0.007 0.000 0.269 332 R C -0.477 175.701 176.300 -0.204 0.000 1.074 332 R CA -0.201 55.742 56.100 -0.262 0.000 1.133 332 R CB 0.739 30.818 30.300 -0.368 0.000 1.029 332 R HN 0.530 nan 8.270 nan 0.000 0.488 333 R N 0.686 121.063 120.500 -0.205 0.000 2.668 333 R HA 0.238 4.582 4.340 0.007 0.000 0.272 333 R C -0.979 175.280 176.300 -0.069 0.000 1.019 333 R CA -0.791 55.240 56.100 -0.115 0.000 0.894 333 R CB 2.023 32.279 30.300 -0.074 0.000 1.228 333 R HN 0.563 nan 8.270 nan 0.000 0.460 334 T N 0.139 114.668 114.554 -0.041 0.000 2.910 334 T HA 0.381 4.735 4.350 0.007 0.000 0.293 334 T C 1.077 175.788 174.700 0.019 0.000 1.015 334 T CA 1.188 63.285 62.100 -0.005 0.000 1.094 334 T CB 0.941 69.793 68.868 -0.026 0.000 0.968 334 T HN 0.814 nan 8.240 nan 0.000 0.521 335 G N 0.807 109.633 108.800 0.043 0.000 2.143 335 G HA2 -0.291 3.673 3.960 0.007 0.000 0.249 335 G HA3 -0.291 3.673 3.960 0.007 0.000 0.249 335 G C 1.137 176.099 174.900 0.105 0.000 0.981 335 G CA 0.230 45.365 45.100 0.058 0.000 0.665 335 G HN 0.808 nan 8.290 nan 0.000 0.528 336 C N 0.111 119.475 119.300 0.107 0.000 2.675 336 C HA 0.353 4.817 4.460 0.007 0.000 0.285 336 C C 2.337 177.414 174.990 0.145 0.000 1.282 336 C CA 1.484 60.569 59.018 0.111 0.000 1.708 336 C CB -1.073 26.707 27.740 0.067 0.000 2.134 336 C HN 0.997 nan 8.230 nan 0.000 0.494 337 T N 0.424 115.039 114.554 0.102 0.000 2.813 337 T HA 0.345 4.699 4.350 0.007 0.000 0.297 337 T C -0.555 174.357 174.700 0.354 0.000 1.036 337 T CA -0.052 62.073 62.100 0.043 0.000 1.044 337 T CB 0.090 68.943 68.868 -0.026 0.000 0.993 337 T HN 0.388 nan 8.240 nan 0.000 0.535 338 F N 1.269 121.216 119.950 -0.005 0.000 2.422 338 F HA 0.432 4.966 4.527 0.012 0.000 0.333 338 F C -1.682 174.122 175.800 0.007 0.000 1.095 338 F CA -2.664 55.336 58.000 -0.000 0.000 1.038 338 F CB 1.254 40.254 39.000 0.000 0.000 1.156 338 F HN 0.417 nan 8.300 nan 0.000 0.483 339 P HA 0.070 nan 4.420 nan 0.000 0.269 339 P C 0.163 177.539 177.300 0.127 0.000 1.209 339 P CA -0.041 63.141 63.100 0.136 0.000 0.776 339 P CB 0.715 32.471 31.700 0.093 0.000 0.876 340 E N 0.988 121.252 120.200 0.106 0.000 2.118 340 E HA -0.124 4.230 4.350 0.007 0.000 0.195 340 E C 0.054 176.692 176.600 0.062 0.000 0.992 340 E CA 1.157 57.601 56.400 0.074 0.000 0.804 340 E CB 0.066 29.797 29.700 0.051 0.000 0.741 340 E HN 0.363 nan 8.360 nan 0.000 0.458 341 K N 1.227 121.663 120.400 0.060 0.000 2.427 341 K HA 0.317 4.641 4.320 0.007 0.000 0.252 341 K C -2.213 174.409 176.600 0.036 0.000 0.931 341 K CA -2.042 54.271 56.287 0.043 0.000 0.793 341 K CB 1.227 33.748 32.500 0.035 0.000 1.211 341 K HN -0.098 nan 8.250 nan 0.000 0.426 342 P HA -0.029 nan 4.420 nan 0.000 0.277 342 P C -0.160 177.126 177.300 -0.022 0.000 1.269 342 P CA 0.313 63.424 63.100 0.018 0.000 0.840 342 P CB 0.701 32.424 31.700 0.038 0.000 1.156 343 D N -2.643 117.718 120.400 -0.065 0.000 2.755 343 D HA -0.023 4.621 4.640 0.007 0.000 0.293 343 D C 0.673 176.704 176.300 -0.448 0.000 1.642 343 D CA -0.347 53.511 54.000 -0.236 0.000 0.825 343 D CB 0.008 40.722 40.800 -0.143 0.000 1.303 343 D HN 0.128 nan 8.370 nan 0.000 0.434 344 F N 2.543 122.310 119.950 -0.306 0.000 2.186 344 F HA 0.022 4.553 4.527 0.006 0.000 0.299 344 F C 0.627 176.312 175.800 -0.191 0.000 1.090 344 F CA 1.924 59.800 58.000 -0.208 0.000 1.307 344 F CB -0.002 38.947 39.000 -0.085 0.000 1.019 344 F HN 0.115 nan 8.300 nan 0.000 0.489 345 H N 0.000 118.789 119.070 -0.468 0.000 2.539 345 H HA 0.000 4.561 4.556 0.008 0.000 0.296 345 H CA 0.000 55.750 56.048 -0.496 0.000 1.023 345 H CB 0.000 29.431 29.762 -0.552 0.000 1.292 345 H HN 0.000 nan 8.280 nan 0.000 0.496