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 1q85_1_B DATA FIRST_RESID 2 DATA SEQUENCE RNRREVSKLL SERVLLLDGA YGTEFXKYGY DDLPEELNIK APDVVLKVHR DATA SEQUENCE SYIESGSDVI LTNTFGATRX KLRKHGLEDK LDPIVRNAVR IARRAAGEKL DATA SEQUENCE VFGDIGPTGE LPYPLGSTLF EEFYENFRET VEIXVEEGVD GIIFETFSDI DATA SEQUENCE LELKAAVLAA REVSRDVFLI AHXTFDEKGR SLTGTDPANF AITFDELDID DATA SEQUENCE ALGINCSLGP EEILPIFQEL SQYTDKFLVV EPNAGXXXXX XXXTVYPLKP DATA SEQUENCE HDFAVHIDSY YELGVNIFGG CCGTTPEHVK LFRKVLGNRK PLQRKKKRIF DATA SEQUENCE AVSSPSKLVT FDHFVVIGER INPAGRKKLW AEXQKGNEEI VIKEAKTQVE DATA SEQUENCE KGAEVLDVNF GIESQIDVRY VEKIVQTLPY VSNVPLSLDI QNVDLTERAL DATA SEQUENCE RAYPGRSLFN SAKVDEEELE XKINLLKKYG GTLIVLLXGK DVPKSFEERK DATA SEQUENCE EYFEKALKIL ERHDFSDRVI FDPGVLPLGA EGKPVEVLKT IEFISSKGFN DATA SEQUENCE TTVGLSNLSF GLPDRSYYNT AFLVLGISKG LSSAIXNPLD ETLXKTLNAT DATA SEQUENCE LVILEKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.265 176.300 -0.059 0.000 0.893 2 R CA 0.000 56.063 56.100 -0.061 0.000 0.921 2 R CB 0.000 30.256 30.300 -0.073 0.000 0.687 3 N N 1.404 120.091 118.700 -0.023 0.000 2.317 3 N HA 0.029 4.491 4.740 -0.463 0.000 0.245 3 N C 0.927 176.470 175.510 0.055 0.000 1.294 3 N CA -0.609 52.448 53.050 0.011 0.000 0.924 3 N CB 0.594 39.094 38.487 0.023 0.000 1.186 3 N HN 0.630 nan 8.380 nan 0.000 0.495 4 R N -0.231 120.350 120.500 0.135 0.000 2.152 4 R HA -0.042 4.020 4.340 -0.463 0.000 0.232 4 R C 1.390 177.847 176.300 0.262 0.000 1.117 4 R CA 0.997 57.290 56.100 0.322 0.000 0.981 4 R CB -0.345 30.119 30.300 0.272 0.000 0.870 4 R HN 0.509 nan 8.270 nan 0.000 0.451 5 R N 0.955 121.543 120.500 0.145 0.000 2.090 5 R HA -0.028 4.034 4.340 -0.463 0.000 0.228 5 R C 2.046 178.393 176.300 0.079 0.000 1.110 5 R CA 1.627 57.800 56.100 0.121 0.000 0.973 5 R CB -0.055 30.296 30.300 0.084 0.000 0.869 5 R HN 0.434 nan 8.270 nan 0.000 0.440 6 E N -0.003 120.219 120.200 0.036 0.000 2.046 6 E HA -0.127 3.945 4.350 -0.463 0.000 0.190 6 E C 2.034 178.603 176.600 -0.052 0.000 0.982 6 E CA 1.239 57.638 56.400 -0.002 0.000 0.800 6 E CB 0.089 29.779 29.700 -0.016 0.000 0.756 6 E HN 0.063 nan 8.360 nan 0.000 0.449 7 V N 1.227 121.072 119.914 -0.115 0.000 2.287 7 V HA -0.285 3.557 4.120 -0.463 0.000 0.248 7 V C 2.293 178.166 176.094 -0.368 0.000 1.053 7 V CA 1.975 64.084 62.300 -0.318 0.000 1.027 7 V CB -0.551 30.889 31.823 -0.637 0.000 0.646 7 V HN 0.196 nan 8.190 nan 0.000 0.447 8 S N -0.268 115.326 115.700 -0.178 0.000 2.359 8 S HA -0.270 3.922 4.470 -0.463 0.000 0.224 8 S C 2.033 176.673 174.600 0.068 0.000 1.035 8 S CA 1.936 60.115 58.200 -0.036 0.000 1.018 8 S CB -0.407 63.029 63.200 0.394 0.000 0.876 8 S HN 0.550 nan 8.310 nan 0.000 0.448 9 K N 1.753 122.195 120.400 0.070 0.000 2.089 9 K HA -0.050 3.992 4.320 -0.463 0.000 0.210 9 K C 1.877 178.501 176.600 0.040 0.000 1.048 9 K CA 1.277 57.606 56.287 0.071 0.000 0.926 9 K CB -0.738 31.790 32.500 0.046 0.000 0.714 9 K HN 0.347 nan 8.250 nan 0.000 0.448 10 L N 0.088 121.298 121.223 -0.021 0.000 1.994 10 L HA -0.148 3.914 4.340 -0.463 0.000 0.208 10 L C 2.179 179.041 176.870 -0.014 0.000 1.071 10 L CA 1.454 56.275 54.840 -0.032 0.000 0.745 10 L CB -0.259 41.752 42.059 -0.079 0.000 0.892 10 L HN 0.265 nan 8.230 nan 0.000 0.431 11 L N -0.961 120.223 121.223 -0.064 0.000 2.127 11 L HA -0.250 3.812 4.340 -0.463 0.000 0.211 11 L C 2.615 179.584 176.870 0.165 0.000 1.089 11 L CA 1.351 56.194 54.840 0.005 0.000 0.757 11 L CB -0.543 41.412 42.059 -0.173 0.000 0.899 11 L HN 0.242 nan 8.230 nan 0.000 0.434 12 S N -1.137 114.683 115.700 0.200 0.000 2.555 12 S HA -0.081 4.111 4.470 -0.463 0.000 0.230 12 S C 1.717 176.390 174.600 0.122 0.000 0.978 12 S CA 0.693 59.011 58.200 0.197 0.000 0.934 12 S CB -0.035 63.281 63.200 0.193 0.000 0.766 12 S HN 0.361 nan 8.310 nan 0.000 0.533 13 E N 0.944 121.199 120.200 0.093 0.000 2.290 13 E HA 0.162 4.234 4.350 -0.463 0.000 0.197 13 E C 0.699 177.341 176.600 0.070 0.000 0.948 13 E CA 0.383 56.825 56.400 0.069 0.000 0.895 13 E CB 0.447 30.175 29.700 0.047 0.000 0.865 13 E HN 0.663 nan 8.360 nan 0.000 0.486 14 R N -0.801 119.742 120.500 0.072 0.000 2.634 14 R HA 0.391 4.453 4.340 -0.463 0.000 0.263 14 R C -0.931 175.418 176.300 0.082 0.000 1.060 14 R CA -0.621 55.523 56.100 0.074 0.000 0.898 14 R CB 0.852 31.178 30.300 0.043 0.000 1.253 14 R HN -0.248 nan 8.270 nan 0.000 0.461 15 V N 4.049 124.029 119.914 0.111 0.000 2.450 15 V HA 0.097 3.939 4.120 -0.463 0.000 0.281 15 V C 0.907 177.040 176.094 0.065 0.000 1.019 15 V CA 0.071 62.444 62.300 0.122 0.000 1.062 15 V CB 0.320 32.253 31.823 0.183 0.000 0.979 15 V HN 0.492 nan 8.190 nan 0.000 0.477 16 L N 5.005 126.252 121.223 0.040 0.000 2.456 16 L HA 0.459 4.521 4.340 -0.463 0.000 0.257 16 L C -0.213 176.666 176.870 0.015 0.000 1.162 16 L CA -0.566 54.275 54.840 0.001 0.000 0.808 16 L CB 1.114 43.138 42.059 -0.059 0.000 1.136 16 L HN 0.431 nan 8.230 nan 0.000 0.466 17 L N 1.502 122.728 121.223 0.006 0.000 2.333 17 L HA 0.461 4.523 4.340 -0.463 0.000 0.280 17 L C -0.230 176.623 176.870 -0.027 0.000 1.004 17 L CA 0.109 54.967 54.840 0.029 0.000 0.820 17 L CB 1.590 43.696 42.059 0.078 0.000 1.247 17 L HN 0.417 nan 8.230 nan 0.000 0.416 18 L N 2.092 123.272 121.223 -0.073 0.000 2.744 18 L HA 0.441 4.503 4.340 -0.463 0.000 0.218 18 L C -0.214 176.577 176.870 -0.132 0.000 1.190 18 L CA -0.614 54.147 54.840 -0.133 0.000 0.869 18 L CB 1.009 42.956 42.059 -0.187 0.000 1.652 18 L HN 0.759 nan 8.230 nan 0.000 0.519 19 D N -0.991 119.278 120.400 -0.220 0.000 2.564 19 D HA 0.434 4.796 4.640 -0.463 0.000 0.273 19 D C -0.047 175.830 176.300 -0.705 0.000 1.192 19 D CA -0.422 53.291 54.000 -0.478 0.000 1.080 19 D CB 0.637 41.154 40.800 -0.471 0.000 1.160 19 D HN 0.533 nan 8.370 nan 0.000 0.607 20 G N -1.645 106.243 108.800 -1.520 0.000 2.857 20 G HA2 0.583 4.265 3.960 -0.463 0.000 0.217 20 G HA3 0.583 4.265 3.960 -0.463 0.000 0.217 20 G C -0.661 173.763 174.900 -0.794 0.000 1.357 20 G CA -0.442 44.075 45.100 -0.971 0.000 1.033 20 G HN 0.661 nan 8.290 nan 0.000 0.571 21 A N -1.849 120.706 122.820 -0.442 0.000 2.304 21 A HA 0.613 4.655 4.320 -0.463 0.000 0.271 21 A C -0.053 177.257 177.584 -0.458 0.000 1.091 21 A CA -0.193 51.644 52.037 -0.334 0.000 0.812 21 A CB 0.477 19.337 19.000 -0.233 0.000 1.056 21 A HN 0.654 nan 8.150 nan 0.000 0.489 22 Y N 0.423 120.569 120.300 -0.256 0.000 2.581 22 Y HA 0.186 4.458 4.550 -0.463 0.000 0.271 22 Y C 2.461 177.930 175.900 -0.717 0.000 1.100 22 Y CA 0.716 58.450 58.100 -0.610 0.000 1.281 22 Y CB -0.308 37.701 38.460 -0.752 0.000 1.237 22 Y HN 0.759 nan 8.280 nan 0.000 0.514 23 G N 0.438 109.137 108.800 -0.168 0.000 2.513 23 G HA2 -0.361 3.321 3.960 -0.463 0.000 0.219 23 G HA3 -0.361 3.321 3.960 -0.463 0.000 0.219 23 G C 1.768 176.685 174.900 0.028 0.000 1.160 23 G CA 2.221 47.322 45.100 0.001 0.000 0.767 23 G HN 0.437 nan 8.290 nan 0.000 0.571 24 T N -0.637 113.902 114.554 -0.025 0.000 2.746 24 T HA -0.053 4.019 4.350 -0.463 0.000 0.267 24 T C 2.013 176.734 174.700 0.036 0.000 1.039 24 T CA 1.655 63.767 62.100 0.020 0.000 1.142 24 T CB -0.194 68.677 68.868 0.006 0.000 0.866 24 T HN 0.291 nan 8.240 nan 0.000 0.444 25 E N 1.121 121.289 120.200 -0.053 0.000 2.110 25 E HA 0.086 4.158 4.350 -0.463 0.000 0.193 25 E C 0.953 177.718 176.600 0.274 0.000 0.988 25 E CA 0.453 56.859 56.400 0.010 0.000 0.804 25 E CB -0.420 29.177 29.700 -0.171 0.000 0.745 25 E HN 0.626 nan 8.360 nan 0.000 0.458 29 Y N 1.065 121.470 120.300 0.175 0.000 2.532 29 Y HA 0.202 4.475 4.550 -0.463 0.000 0.283 29 Y C 1.396 177.379 175.900 0.138 0.000 1.181 29 Y CA 0.732 58.958 58.100 0.210 0.000 1.256 29 Y CB 1.193 39.845 38.460 0.321 0.000 1.112 29 Y HN 0.333 nan 8.280 nan 0.000 0.521 30 G N -0.833 108.037 108.800 0.117 0.000 2.159 30 G HA2 -0.332 3.350 3.960 -0.463 0.000 0.256 30 G HA3 -0.332 3.350 3.960 -0.463 0.000 0.256 30 G C -0.313 174.488 174.900 -0.166 0.000 0.977 30 G CA -0.207 44.854 45.100 -0.066 0.000 0.652 30 G HN 0.349 nan 8.290 nan 0.000 0.531 31 Y N 0.708 121.060 120.300 0.087 0.000 2.330 31 Y HA 0.485 4.757 4.550 -0.463 0.000 0.336 31 Y C 1.108 177.043 175.900 0.058 0.000 1.036 31 Y CA -0.388 57.742 58.100 0.051 0.000 1.125 31 Y CB 1.616 40.089 38.460 0.020 0.000 1.194 31 Y HN 0.251 nan 8.280 nan 0.000 0.469 32 D N -2.055 118.441 120.400 0.159 0.000 2.479 32 D HA 0.035 4.397 4.640 -0.463 0.000 0.221 32 D C -0.395 175.960 176.300 0.092 0.000 1.104 32 D CA -0.169 53.898 54.000 0.111 0.000 0.849 32 D CB -0.046 40.791 40.800 0.061 0.000 1.072 32 D HN 0.459 nan 8.370 nan 0.000 0.502 33 D N 1.471 121.930 120.400 0.099 0.000 2.346 33 D HA 0.017 4.379 4.640 -0.463 0.000 0.236 33 D C 0.441 176.760 176.300 0.032 0.000 1.259 33 D CA -0.456 53.576 54.000 0.053 0.000 0.898 33 D CB 0.493 41.331 40.800 0.063 0.000 1.178 33 D HN -0.107 nan 8.370 nan 0.000 0.457 34 L N 1.504 122.715 121.223 -0.019 0.000 2.706 34 L HA -0.018 4.044 4.340 -0.463 0.000 0.282 34 L C -0.836 176.040 176.870 0.010 0.000 1.219 34 L CA -0.638 54.187 54.840 -0.024 0.000 0.935 34 L CB -1.028 40.985 42.059 -0.077 0.000 1.204 34 L HN 0.483 nan 8.230 nan 0.000 0.491 35 P HA -0.197 nan 4.420 nan 0.000 0.218 35 P C 0.946 178.253 177.300 0.012 0.000 1.146 35 P CA 1.302 64.471 63.100 0.115 0.000 0.820 35 P CB 0.476 32.364 31.700 0.314 0.000 0.778 36 E N 0.317 120.537 120.200 0.033 0.000 2.204 36 E HA -0.149 3.924 4.350 -0.463 0.000 0.194 36 E C 2.004 178.571 176.600 -0.054 0.000 0.989 36 E CA 0.946 57.351 56.400 0.008 0.000 0.824 36 E CB -0.716 29.009 29.700 0.042 0.000 0.756 36 E HN 0.429 nan 8.360 nan 0.000 0.477 37 E N -0.037 120.122 120.200 -0.068 0.000 2.268 37 E HA -0.062 4.010 4.350 -0.463 0.000 0.195 37 E C 1.501 178.000 176.600 -0.169 0.000 0.995 37 E CA 0.342 56.690 56.400 -0.086 0.000 0.836 37 E CB 0.003 29.672 29.700 -0.051 0.000 0.763 37 E HN 0.252 nan 8.360 nan 0.000 0.491 38 L N 0.937 121.991 121.223 -0.283 0.000 2.362 38 L HA -0.129 3.933 4.340 -0.463 0.000 0.219 38 L C 1.601 178.254 176.870 -0.362 0.000 1.134 38 L CA 0.364 54.923 54.840 -0.469 0.000 0.807 38 L CB -0.416 41.167 42.059 -0.795 0.000 0.927 38 L HN 0.163 nan 8.230 nan 0.000 0.447 39 N N 0.336 118.894 118.700 -0.237 0.000 2.443 39 N HA -0.092 4.370 4.740 -0.463 0.000 0.184 39 N C 1.674 177.108 175.510 -0.127 0.000 1.037 39 N CA 1.242 54.200 53.050 -0.154 0.000 0.896 39 N CB 0.204 38.640 38.487 -0.085 0.000 0.959 39 N HN 0.461 nan 8.380 nan 0.000 0.442 40 I N 0.330 120.821 120.570 -0.132 0.000 3.196 40 I HA -0.022 3.870 4.170 -0.463 0.000 0.248 40 I C 1.676 177.727 176.117 -0.110 0.000 1.105 40 I CA 0.101 61.344 61.300 -0.095 0.000 1.482 40 I CB 0.043 38.005 38.000 -0.064 0.000 1.400 40 I HN -0.174 nan 8.210 nan 0.000 0.464 41 K N 1.709 122.029 120.400 -0.133 0.000 2.103 41 K HA -0.003 4.039 4.320 -0.463 0.000 0.207 41 K C 0.752 177.232 176.600 -0.200 0.000 1.048 41 K CA 1.183 57.397 56.287 -0.120 0.000 0.930 41 K CB -0.255 32.190 32.500 -0.092 0.000 0.716 41 K HN 0.327 nan 8.250 nan 0.000 0.444 42 A N 1.451 124.062 122.820 -0.347 0.000 3.409 42 A HA 0.269 4.311 4.320 -0.463 0.000 0.282 42 A C -2.091 175.288 177.584 -0.342 0.000 1.064 42 A CA -0.867 50.943 52.037 -0.378 0.000 0.889 42 A CB 0.830 19.426 19.000 -0.674 0.000 1.251 42 A HN -0.104 nan 8.150 nan 0.000 0.538 43 P HA -0.165 nan 4.420 nan 0.000 0.222 43 P C 0.352 177.570 177.300 -0.137 0.000 1.147 43 P CA 1.415 64.419 63.100 -0.160 0.000 0.790 43 P CB 0.251 31.894 31.700 -0.096 0.000 0.780 44 D N -0.187 120.125 120.400 -0.148 0.000 2.149 44 D HA -0.100 4.262 4.640 -0.463 0.000 0.201 44 D C 2.086 178.284 176.300 -0.170 0.000 0.972 44 D CA 0.760 54.691 54.000 -0.115 0.000 0.835 44 D CB -0.675 40.072 40.800 -0.088 0.000 0.966 44 D HN -0.014 nan 8.370 nan 0.000 0.476 45 V N 0.628 120.349 119.914 -0.322 0.000 2.261 45 V HA -0.221 3.621 4.120 -0.463 0.000 0.246 45 V C 2.492 178.479 176.094 -0.179 0.000 1.047 45 V CA 1.141 63.167 62.300 -0.457 0.000 1.015 45 V CB -0.555 30.798 31.823 -0.783 0.000 0.642 45 V HN 0.126 nan 8.190 nan 0.000 0.446 46 V N -0.038 119.741 119.914 -0.226 0.000 2.380 46 V HA -0.289 3.553 4.120 -0.463 0.000 0.251 46 V C 2.392 178.524 176.094 0.063 0.000 1.063 46 V CA 2.264 64.543 62.300 -0.036 0.000 1.055 46 V CB -0.752 30.997 31.823 -0.122 0.000 0.657 46 V HN 0.520 nan 8.190 nan 0.000 0.455 47 L N -0.189 121.075 121.223 0.070 0.000 2.093 47 L HA -0.077 3.986 4.340 -0.463 0.000 0.208 47 L C 2.366 179.309 176.870 0.123 0.000 1.085 47 L CA 1.918 56.842 54.840 0.141 0.000 0.755 47 L CB -0.776 41.322 42.059 0.065 0.000 0.904 47 L HN 0.136 nan 8.230 nan 0.000 0.435 48 K N -0.454 119.978 120.400 0.054 0.000 2.002 48 K HA -0.111 3.931 4.320 -0.463 0.000 0.209 48 K C 1.958 178.589 176.600 0.052 0.000 1.048 48 K CA 1.961 58.276 56.287 0.046 0.000 0.930 48 K CB -0.354 32.158 32.500 0.019 0.000 0.714 48 K HN 0.316 nan 8.250 nan 0.000 0.438 49 V N 1.280 121.237 119.914 0.072 0.000 2.343 49 V HA -0.248 3.594 4.120 -0.463 0.000 0.247 49 V C 2.425 178.580 176.094 0.101 0.000 1.051 49 V CA 1.782 64.081 62.300 -0.001 0.000 1.036 49 V CB -0.820 31.047 31.823 0.073 0.000 0.654 49 V HN 0.358 nan 8.190 nan 0.000 0.451 50 H N 0.676 119.941 119.070 0.326 0.000 2.352 50 H HA -0.115 4.163 4.556 -0.463 0.000 0.299 50 H C 2.597 178.038 175.328 0.188 0.000 1.097 50 H CA 1.962 58.217 56.048 0.344 0.000 1.311 50 H CB -0.197 29.693 29.762 0.215 0.000 1.377 50 H HN 0.402 nan 8.280 nan 0.000 0.504 51 R N 0.422 121.058 120.500 0.226 0.000 2.081 51 R HA -0.114 3.948 4.340 -0.463 0.000 0.235 51 R C 2.709 179.041 176.300 0.052 0.000 1.131 51 R CA 1.500 57.671 56.100 0.119 0.000 0.960 51 R CB -0.187 30.160 30.300 0.079 0.000 0.856 51 R HN 0.380 nan 8.270 nan 0.000 0.436 52 S N 0.176 115.852 115.700 -0.040 0.000 2.370 52 S HA -0.215 3.977 4.470 -0.463 0.000 0.226 52 S C 1.968 176.491 174.600 -0.130 0.000 1.033 52 S CA 1.114 59.226 58.200 -0.147 0.000 1.011 52 S CB -0.783 62.232 63.200 -0.308 0.000 0.852 52 S HN 0.399 nan 8.310 nan 0.000 0.457 53 Y N 1.684 121.990 120.300 0.010 0.000 2.181 53 Y HA 0.007 4.279 4.550 -0.463 0.000 0.288 53 Y C 2.468 178.383 175.900 0.025 0.000 1.146 53 Y CA 1.073 59.172 58.100 -0.003 0.000 1.164 53 Y CB -0.406 38.053 38.460 -0.003 0.000 0.982 53 Y HN 0.238 nan 8.280 nan 0.000 0.515 54 I N -0.188 120.500 120.570 0.197 0.000 2.179 54 I HA -0.272 3.620 4.170 -0.463 0.000 0.242 54 I C 2.592 178.756 176.117 0.078 0.000 1.088 54 I CA 1.413 62.788 61.300 0.125 0.000 1.357 54 I CB -0.396 37.668 38.000 0.107 0.000 1.051 54 I HN 0.236 nan 8.210 nan 0.000 0.409 55 E N 1.114 121.347 120.200 0.056 0.000 2.153 55 E HA -0.186 3.886 4.350 -0.463 0.000 0.194 55 E C 2.065 178.680 176.600 0.026 0.000 0.988 55 E CA 1.342 57.759 56.400 0.029 0.000 0.811 55 E CB 0.002 29.708 29.700 0.010 0.000 0.746 55 E HN 0.342 nan 8.360 nan 0.000 0.466 56 S N -1.050 114.673 115.700 0.038 0.000 2.555 56 S HA 0.111 4.303 4.470 -0.463 0.000 0.230 56 S C 1.256 175.885 174.600 0.049 0.000 0.978 56 S CA 0.805 59.026 58.200 0.034 0.000 0.934 56 S CB 0.271 63.501 63.200 0.050 0.000 0.766 56 S HN 0.571 nan 8.310 nan 0.000 0.533 57 G N 0.916 109.753 108.800 0.061 0.000 2.229 57 G HA2 -0.210 3.472 3.960 -0.463 0.000 0.189 57 G HA3 -0.210 3.472 3.960 -0.463 0.000 0.189 57 G C 0.220 175.163 174.900 0.071 0.000 1.000 57 G CA 0.047 45.182 45.100 0.058 0.000 0.663 57 G HN 0.516 nan 8.290 nan 0.000 0.493 58 S N 0.721 116.477 115.700 0.092 0.000 2.544 58 S HA 0.299 4.492 4.470 -0.463 0.000 0.290 58 S C 1.234 175.863 174.600 0.048 0.000 1.276 58 S CA 0.750 58.995 58.200 0.076 0.000 1.075 58 S CB 0.415 63.679 63.200 0.107 0.000 0.849 58 S HN 0.260 nan 8.310 nan 0.000 0.494 59 D N 3.139 123.550 120.400 0.019 0.000 2.271 59 D HA 0.115 4.477 4.640 -0.463 0.000 0.206 59 D C 0.077 176.367 176.300 -0.017 0.000 0.967 59 D CA 0.754 54.754 54.000 -0.000 0.000 0.867 59 D CB 0.361 41.150 40.800 -0.017 0.000 0.960 59 D HN 0.350 nan 8.370 nan 0.000 0.509 60 V N 1.798 121.688 119.914 -0.040 0.000 2.841 60 V HA 0.415 4.257 4.120 -0.463 0.000 0.310 60 V C -0.215 175.862 176.094 -0.027 0.000 1.090 60 V CA -1.028 61.234 62.300 -0.064 0.000 0.930 60 V CB 2.761 34.438 31.823 -0.243 0.000 1.014 60 V HN -0.016 nan 8.190 nan 0.000 0.425 61 I N 1.720 122.311 120.570 0.034 0.000 2.689 61 I HA 0.717 4.609 4.170 -0.463 0.000 0.299 61 I C -1.150 175.030 176.117 0.106 0.000 1.059 61 I CA -0.897 60.467 61.300 0.107 0.000 1.055 61 I CB 2.163 40.272 38.000 0.181 0.000 1.243 61 I HN 0.382 nan 8.210 nan 0.000 0.425 62 L N 3.369 124.692 121.223 0.167 0.000 2.334 62 L HA 0.474 4.537 4.340 -0.463 0.000 0.275 62 L C 0.606 177.542 176.870 0.110 0.000 1.036 62 L CA -0.783 54.136 54.840 0.131 0.000 0.807 62 L CB 1.946 44.079 42.059 0.123 0.000 1.231 62 L HN 0.766 nan 8.230 nan 0.000 0.438 63 T N -1.639 112.949 114.554 0.058 0.000 2.919 63 T HA -0.001 4.071 4.350 -0.463 0.000 0.302 63 T C 0.465 175.181 174.700 0.026 0.000 1.031 63 T CA -0.595 61.523 62.100 0.031 0.000 1.127 63 T CB 0.355 69.225 68.868 0.004 0.000 0.952 63 T HN 0.684 nan 8.240 nan 0.000 0.540 64 N N 2.453 121.161 118.700 0.012 0.000 3.027 64 N HA 0.007 4.469 4.740 -0.463 0.000 0.309 64 N C 0.422 175.964 175.510 0.053 0.000 1.222 64 N CA -0.119 52.916 53.050 -0.024 0.000 1.187 64 N CB -0.261 38.216 38.487 -0.018 0.000 1.458 64 N HN 0.856 nan 8.380 nan 0.000 0.535 65 T N -2.061 112.542 114.554 0.082 0.000 3.399 65 T HA 0.034 4.106 4.350 -0.463 0.000 0.305 65 T C 0.880 175.654 174.700 0.124 0.000 0.983 65 T CA -0.569 61.582 62.100 0.084 0.000 0.967 65 T CB -0.714 68.177 68.868 0.040 0.000 1.186 65 T HN 0.250 nan 8.240 nan 0.000 0.504 66 F N 3.413 123.392 119.950 0.048 0.000 2.085 66 F HA 0.014 4.263 4.527 -0.463 0.000 0.299 66 F C 2.044 177.892 175.800 0.080 0.000 1.096 66 F CA 2.296 60.335 58.000 0.065 0.000 1.227 66 F CB -0.459 38.577 39.000 0.059 0.000 0.983 66 F HN 0.380 nan 8.300 nan 0.000 0.482 67 G N -0.976 107.992 108.800 0.281 0.000 3.189 67 G HA2 0.315 3.998 3.960 -0.463 0.000 0.225 67 G HA3 0.315 3.998 3.960 -0.463 0.000 0.225 67 G C 0.430 175.389 174.900 0.098 0.000 1.159 67 G CA 0.233 45.445 45.100 0.187 0.000 0.763 67 G HN 0.556 nan 8.290 nan 0.000 0.549 68 A N 1.617 124.479 122.820 0.070 0.000 3.037 68 A HA 0.571 4.613 4.320 -0.463 0.000 0.272 68 A C 0.711 178.317 177.584 0.036 0.000 1.723 68 A CA 0.213 52.280 52.037 0.050 0.000 1.413 68 A CB -0.818 18.208 19.000 0.042 0.000 1.112 68 A HN 0.426 nan 8.150 nan 0.000 0.606 69 T N -1.931 112.637 114.554 0.023 0.000 2.896 69 T HA 0.607 4.679 4.350 -0.463 0.000 0.297 69 T C 0.109 174.785 174.700 -0.039 0.000 1.108 69 T CA -0.885 61.209 62.100 -0.011 0.000 1.004 69 T CB 1.220 70.066 68.868 -0.037 0.000 1.159 69 T HN 0.611 nan 8.240 nan 0.000 0.499 73 L N 1.534 122.788 121.223 0.053 0.000 2.201 73 L HA 0.093 4.155 4.340 -0.463 0.000 0.212 73 L C 2.367 179.258 176.870 0.034 0.000 1.105 73 L CA 1.379 56.278 54.840 0.099 0.000 0.775 73 L CB -0.264 41.834 42.059 0.065 0.000 0.913 73 L HN 0.213 nan 8.230 nan 0.000 0.440 74 R N 1.149 121.630 120.500 -0.032 0.000 2.189 74 R HA -0.135 3.927 4.340 -0.463 0.000 0.223 74 R C 1.600 177.837 176.300 -0.105 0.000 1.092 74 R CA 1.048 57.115 56.100 -0.056 0.000 0.989 74 R CB 0.081 30.341 30.300 -0.067 0.000 0.876 74 R HN 0.306 nan 8.270 nan 0.000 0.457 75 K N -0.584 119.686 120.400 -0.217 0.000 2.505 75 K HA -0.004 4.038 4.320 -0.463 0.000 0.192 75 K C 0.169 176.464 176.600 -0.508 0.000 1.025 75 K CA 0.317 56.392 56.287 -0.354 0.000 1.086 75 K CB 0.332 32.577 32.500 -0.427 0.000 0.840 75 K HN 0.353 nan 8.250 nan 0.000 0.514 76 H N -1.159 117.914 119.070 0.006 0.000 3.540 76 H HA 0.132 4.410 4.556 -0.463 0.000 0.259 76 H C 0.657 175.988 175.328 0.007 0.000 1.197 76 H CA 0.358 56.412 56.048 0.011 0.000 1.136 76 H CB 1.192 30.966 29.762 0.019 0.000 1.605 76 H HN 0.284 nan 8.280 nan 0.000 0.657 77 G N 2.222 111.064 108.800 0.070 0.000 2.333 77 G HA2 -0.210 3.472 3.960 -0.463 0.000 0.296 77 G HA3 -0.210 3.472 3.960 -0.463 0.000 0.296 77 G C 0.219 175.151 174.900 0.053 0.000 1.059 77 G CA 0.326 45.452 45.100 0.044 0.000 1.050 77 G HN 0.251 nan 8.290 nan 0.000 0.508 78 L N -0.138 121.120 121.223 0.059 0.000 3.410 78 L HA 0.195 4.257 4.340 -0.463 0.000 0.309 78 L C 2.129 179.016 176.870 0.029 0.000 1.254 78 L CA 0.996 55.864 54.840 0.048 0.000 1.048 78 L CB -0.214 41.885 42.059 0.067 0.000 1.442 78 L HN 0.724 nan 8.230 nan 0.000 0.615 79 E N -0.560 119.650 120.200 0.017 0.000 2.209 79 E HA -0.222 3.850 4.350 -0.463 0.000 0.196 79 E C 0.294 176.891 176.600 -0.004 0.000 0.993 79 E CA 1.473 57.874 56.400 0.000 0.000 0.819 79 E CB 0.110 29.800 29.700 -0.015 0.000 0.745 79 E HN 0.218 nan 8.360 nan 0.000 0.477 80 D N 0.436 120.835 120.400 -0.001 0.000 2.349 80 D HA 0.007 4.370 4.640 -0.463 0.000 0.224 80 D C 0.837 177.135 176.300 -0.003 0.000 1.029 80 D CA 0.470 54.468 54.000 -0.005 0.000 0.879 80 D CB 0.300 41.098 40.800 -0.004 0.000 0.906 80 D HN 0.072 nan 8.370 nan 0.000 0.528 81 K N 0.192 120.593 120.400 0.001 0.000 2.358 81 K HA 0.117 4.160 4.320 -0.463 0.000 0.200 81 K C 1.591 178.190 176.600 -0.001 0.000 1.030 81 K CA -0.306 55.980 56.287 -0.001 0.000 1.097 81 K CB 0.437 32.939 32.500 0.002 0.000 0.862 81 K HN 0.105 nan 8.250 nan 0.000 0.534 82 L N 2.430 123.653 121.223 -0.001 0.000 1.963 82 L HA -0.253 3.809 4.340 -0.463 0.000 0.220 82 L C 1.919 178.786 176.870 -0.004 0.000 1.076 82 L CA 2.170 57.009 54.840 -0.001 0.000 0.772 82 L CB -0.656 41.399 42.059 -0.007 0.000 0.892 82 L HN 0.267 nan 8.230 nan 0.000 0.435 83 D N -1.106 119.289 120.400 -0.008 0.000 2.103 83 D HA -0.169 4.193 4.640 -0.463 0.000 0.190 83 D C -0.287 176.006 176.300 -0.012 0.000 0.997 83 D CA 2.234 56.228 54.000 -0.010 0.000 0.833 83 D CB -0.998 39.795 40.800 -0.011 0.000 0.961 83 D HN 0.288 nan 8.370 nan 0.000 0.447 84 P HA -0.099 nan 4.420 nan 0.000 0.216 84 P C 1.816 179.105 177.300 -0.019 0.000 1.153 84 P CA 0.919 64.009 63.100 -0.016 0.000 0.858 84 P CB -0.014 31.676 31.700 -0.016 0.000 0.789 85 I N -1.103 119.457 120.570 -0.015 0.000 2.099 85 I HA -0.241 3.651 4.170 -0.463 0.000 0.239 85 I C 2.169 178.279 176.117 -0.012 0.000 1.066 85 I CA 1.624 62.915 61.300 -0.015 0.000 1.324 85 I CB -0.797 37.200 38.000 -0.005 0.000 1.037 85 I HN -0.168 nan 8.210 nan 0.000 0.401 86 V N 0.713 120.623 119.914 -0.006 0.000 2.295 86 V HA -0.262 3.580 4.120 -0.463 0.000 0.246 86 V C 2.526 178.612 176.094 -0.014 0.000 1.049 86 V CA 1.801 64.097 62.300 -0.006 0.000 1.024 86 V CB -0.851 30.970 31.823 -0.004 0.000 0.648 86 V HN 0.366 nan 8.190 nan 0.000 0.447 87 R N 0.309 120.799 120.500 -0.016 0.000 2.073 87 R HA -0.144 3.918 4.340 -0.463 0.000 0.234 87 R C 2.224 178.510 176.300 -0.022 0.000 1.134 87 R CA 1.883 57.971 56.100 -0.020 0.000 0.952 87 R CB -0.560 29.729 30.300 -0.019 0.000 0.850 87 R HN 0.651 nan 8.270 nan 0.000 0.433 88 N N 0.471 119.158 118.700 -0.023 0.000 2.120 88 N HA -0.158 4.304 4.740 -0.463 0.000 0.188 88 N C 1.915 177.412 175.510 -0.021 0.000 1.024 88 N CA 0.883 53.917 53.050 -0.026 0.000 0.852 88 N CB -0.136 38.331 38.487 -0.034 0.000 1.003 88 N HN 0.211 nan 8.380 nan 0.000 0.424 89 A N 1.297 124.108 122.820 -0.015 0.000 1.884 89 A HA -0.168 3.874 4.320 -0.463 0.000 0.219 89 A C 2.497 180.072 177.584 -0.015 0.000 1.197 89 A CA 1.638 53.675 52.037 0.001 0.000 0.637 89 A CB -1.007 17.996 19.000 0.006 0.000 0.827 89 A HN 0.116 nan 8.150 nan 0.000 0.450 90 V N 0.129 120.025 119.914 -0.030 0.000 2.295 90 V HA -0.289 3.553 4.120 -0.463 0.000 0.246 90 V C 2.624 178.685 176.094 -0.055 0.000 1.049 90 V CA 2.223 64.493 62.300 -0.050 0.000 1.024 90 V CB -0.949 30.847 31.823 -0.045 0.000 0.648 90 V HN 0.523 nan 8.190 nan 0.000 0.447 91 R N -0.165 120.311 120.500 -0.039 0.000 2.103 91 R HA -0.155 3.907 4.340 -0.463 0.000 0.242 91 R C 2.252 178.532 176.300 -0.033 0.000 1.142 91 R CA 1.927 58.007 56.100 -0.034 0.000 0.960 91 R CB -0.599 29.686 30.300 -0.026 0.000 0.858 91 R HN 0.463 nan 8.270 nan 0.000 0.439 92 I N 0.557 121.113 120.570 -0.023 0.000 2.179 92 I HA -0.241 3.651 4.170 -0.463 0.000 0.242 92 I C 2.699 178.790 176.117 -0.043 0.000 1.088 92 I CA 1.254 62.557 61.300 0.005 0.000 1.357 92 I CB -0.484 37.552 38.000 0.060 0.000 1.051 92 I HN 0.171 nan 8.210 nan 0.000 0.409 93 A N 0.819 123.544 122.820 -0.158 0.000 1.877 93 A HA -0.170 3.872 4.320 -0.463 0.000 0.216 93 A C 2.441 179.912 177.584 -0.189 0.000 1.186 93 A CA 1.229 53.034 52.037 -0.386 0.000 0.620 93 A CB -0.488 18.274 19.000 -0.398 0.000 0.822 93 A HN 0.238 nan 8.150 nan 0.000 0.443 94 R N -0.654 119.780 120.500 -0.110 0.000 2.094 94 R HA -0.179 3.883 4.340 -0.463 0.000 0.239 94 R C 2.467 178.738 176.300 -0.047 0.000 1.137 94 R CA 1.799 57.858 56.100 -0.068 0.000 0.943 94 R CB -0.623 29.646 30.300 -0.051 0.000 0.850 94 R HN 0.657 nan 8.270 nan 0.000 0.433 95 R N 0.444 120.922 120.500 -0.036 0.000 2.103 95 R HA -0.147 3.915 4.340 -0.463 0.000 0.242 95 R C 2.046 178.343 176.300 -0.005 0.000 1.142 95 R CA 1.845 57.936 56.100 -0.015 0.000 0.960 95 R CB -0.212 30.085 30.300 -0.006 0.000 0.858 95 R HN 0.251 nan 8.270 nan 0.000 0.439 96 A N 0.247 123.063 122.820 -0.007 0.000 1.970 96 A HA 0.089 4.131 4.320 -0.463 0.000 0.216 96 A C 2.279 179.872 177.584 0.015 0.000 1.170 96 A CA 1.089 53.142 52.037 0.026 0.000 0.645 96 A CB -0.455 18.594 19.000 0.081 0.000 0.816 96 A HN 0.521 nan 8.150 nan 0.000 0.447 97 A N -1.021 121.786 122.820 -0.022 0.000 1.933 97 A HA 0.304 4.346 4.320 -0.463 0.000 0.218 97 A C 2.251 179.838 177.584 0.004 0.000 1.175 97 A CA 1.951 53.982 52.037 -0.009 0.000 0.628 97 A CB -1.220 17.762 19.000 -0.030 0.000 0.814 97 A HN 1.931 nan 8.150 nan 0.000 0.444 98 G N -0.878 107.921 108.800 -0.001 0.000 2.574 98 G HA2 -0.376 3.306 3.960 -0.463 0.000 0.301 98 G HA3 -0.376 3.306 3.960 -0.463 0.000 0.301 98 G C 0.696 175.595 174.900 -0.001 0.000 1.166 98 G CA 0.641 45.743 45.100 0.002 0.000 0.971 98 G HN 0.498 nan 8.290 nan 0.000 0.542 99 E N 0.828 121.029 120.200 0.002 0.000 2.415 99 E HA 0.163 4.235 4.350 -0.463 0.000 0.197 99 E C 1.020 177.621 176.600 0.002 0.000 1.007 99 E CA -0.006 56.394 56.400 -0.000 0.000 0.890 99 E CB 0.192 29.892 29.700 0.000 0.000 0.891 99 E HN 0.264 nan 8.360 nan 0.000 0.496 100 K N 1.051 121.456 120.400 0.009 0.000 2.344 100 K HA 0.056 4.098 4.320 -0.463 0.000 0.260 100 K C 0.069 176.681 176.600 0.020 0.000 0.988 100 K CA 0.227 56.523 56.287 0.015 0.000 0.909 100 K CB 0.282 32.797 32.500 0.025 0.000 0.968 100 K HN -0.042 nan 8.250 nan 0.000 0.505 101 L N 1.008 122.255 121.223 0.040 0.000 2.395 101 L HA 0.322 4.384 4.340 -0.463 0.000 0.269 101 L C -0.345 176.605 176.870 0.134 0.000 1.133 101 L CA -0.877 54.019 54.840 0.093 0.000 0.812 101 L CB 0.801 42.964 42.059 0.172 0.000 1.125 101 L HN 0.144 nan 8.230 nan 0.000 0.452 102 V N 2.608 122.605 119.914 0.137 0.000 2.443 102 V HA 0.402 4.244 4.120 -0.463 0.000 0.293 102 V C -0.685 175.505 176.094 0.159 0.000 1.021 102 V CA -0.371 61.999 62.300 0.116 0.000 0.848 102 V CB 1.583 33.396 31.823 -0.017 0.000 0.998 102 V HN 0.346 nan 8.190 nan 0.000 0.424 103 F N 2.209 122.117 119.950 -0.070 0.000 2.469 103 F HA 0.689 4.938 4.527 -0.463 0.000 0.332 103 F C 1.021 176.773 175.800 -0.080 0.000 1.103 103 F CA -0.948 57.010 58.000 -0.070 0.000 0.979 103 F CB 1.825 40.786 39.000 -0.065 0.000 1.137 103 F HN 0.544 nan 8.300 nan 0.000 0.463 104 G N 1.821 110.615 108.800 -0.010 0.000 2.356 104 G HA2 0.240 3.923 3.960 -0.463 0.000 0.273 104 G HA3 0.240 3.923 3.960 -0.463 0.000 0.273 104 G C -0.927 173.939 174.900 -0.056 0.000 1.213 104 G CA -0.287 44.784 45.100 -0.049 0.000 0.955 104 G HN 0.596 nan 8.290 nan 0.000 0.454 105 D N 2.181 122.571 120.400 -0.017 0.000 2.313 105 D HA 0.384 4.747 4.640 -0.463 0.000 0.239 105 D C 0.074 176.340 176.300 -0.057 0.000 1.142 105 D CA -0.345 53.647 54.000 -0.013 0.000 0.847 105 D CB 0.561 41.412 40.800 0.084 0.000 1.082 105 D HN 0.213 nan 8.370 nan 0.000 0.480 106 I N 3.240 123.726 120.570 -0.141 0.000 2.466 106 I HA 0.522 4.414 4.170 -0.463 0.000 0.289 106 I C 0.776 176.801 176.117 -0.153 0.000 1.026 106 I CA -0.958 60.283 61.300 -0.098 0.000 1.078 106 I CB 2.175 40.190 38.000 0.025 0.000 1.249 106 I HN 0.399 nan 8.210 nan 0.000 0.429 107 G N 5.808 114.209 108.800 -0.666 0.000 2.509 107 G HA2 0.687 4.369 3.960 -0.463 0.000 0.328 107 G HA3 0.687 4.369 3.960 -0.463 0.000 0.328 107 G C -2.805 171.723 174.900 -0.619 0.000 1.194 107 G CA -1.459 42.903 45.100 -1.230 0.000 0.967 107 G HN 0.297 nan 8.290 nan 0.000 0.488 108 P HA 0.053 nan 4.420 nan 0.000 0.271 108 P C 0.933 178.105 177.300 -0.212 0.000 1.244 108 P CA 0.273 62.902 63.100 -0.786 0.000 0.793 108 P CB 0.865 32.016 31.700 -0.915 0.000 0.984 109 T N -3.971 110.553 114.554 -0.050 0.000 3.043 109 T HA 0.193 4.265 4.350 -0.463 0.000 0.263 109 T C 1.400 176.123 174.700 0.038 0.000 1.094 109 T CA 1.006 63.122 62.100 0.028 0.000 1.127 109 T CB -0.910 68.023 68.868 0.108 0.000 0.905 109 T HN 0.696 nan 8.240 nan 0.000 0.490 110 G N 0.815 109.634 108.800 0.031 0.000 2.176 110 G HA2 -0.160 3.522 3.960 -0.463 0.000 0.232 110 G HA3 -0.160 3.522 3.960 -0.463 0.000 0.232 110 G C -0.235 174.701 174.900 0.060 0.000 0.986 110 G CA -0.089 45.034 45.100 0.039 0.000 0.643 110 G HN 0.590 nan 8.290 nan 0.000 0.522 111 E N 0.327 120.600 120.200 0.122 0.000 2.179 111 E HA 0.619 4.692 4.350 -0.463 0.000 0.275 111 E C 0.366 177.121 176.600 0.260 0.000 0.945 111 E CA -0.612 55.876 56.400 0.147 0.000 0.792 111 E CB 1.877 31.641 29.700 0.107 0.000 1.125 111 E HN 0.359 nan 8.360 nan 0.000 0.397 112 L N 3.453 124.773 121.223 0.162 0.000 2.399 112 L HA 0.349 4.411 4.340 -0.463 0.000 0.266 112 L C -2.094 174.893 176.870 0.194 0.000 1.114 112 L CA -1.881 53.049 54.840 0.149 0.000 0.804 112 L CB 0.461 42.542 42.059 0.036 0.000 1.146 112 L HN 0.159 nan 8.230 nan 0.000 0.451 113 P HA -0.004 nan 4.420 nan 0.000 0.272 113 P C -1.266 176.027 177.300 -0.013 0.000 1.240 113 P CA -0.218 62.993 63.100 0.184 0.000 0.791 113 P CB 0.311 32.072 31.700 0.102 0.000 0.978 114 Y N 3.685 123.933 120.300 -0.087 0.000 2.309 114 Y HA 0.221 4.493 4.550 -0.464 0.000 0.327 114 Y C -1.537 174.272 175.900 -0.151 0.000 1.172 114 Y CA -2.073 55.966 58.100 -0.102 0.000 1.280 114 Y CB 0.550 38.978 38.460 -0.053 0.000 1.234 114 Y HN 0.336 nan 8.280 nan 0.000 0.512 115 P HA -0.017 nan 4.420 nan 0.000 0.245 115 P C 0.914 178.070 177.300 -0.240 0.000 1.206 115 P CA 0.775 63.442 63.100 -0.722 0.000 0.781 115 P CB 0.303 31.530 31.700 -0.789 0.000 0.994 116 L N -1.222 119.845 121.223 -0.261 0.000 2.642 116 L HA 0.059 4.121 4.340 -0.463 0.000 0.236 116 L C 1.485 178.322 176.870 -0.056 0.000 1.169 116 L CA 0.826 55.575 54.840 -0.152 0.000 0.851 116 L CB -0.705 41.233 42.059 -0.203 0.000 0.968 116 L HN 0.152 nan 8.230 nan 0.000 0.453 117 G N -2.286 106.512 108.800 -0.003 0.000 2.726 117 G HA2 0.204 3.887 3.960 -0.463 0.000 0.198 117 G HA3 0.204 3.887 3.960 -0.463 0.000 0.198 117 G C -0.296 174.696 174.900 0.153 0.000 1.195 117 G CA 0.413 45.544 45.100 0.052 0.000 0.951 117 G HN -0.220 nan 8.290 nan 0.000 0.532 118 S N -0.695 115.045 115.700 0.067 0.000 2.847 118 S HA 0.315 4.507 4.470 -0.463 0.000 0.254 118 S C 0.136 174.669 174.600 -0.112 0.000 1.039 118 S CA 0.324 58.522 58.200 -0.002 0.000 1.113 118 S CB 0.104 63.263 63.200 -0.068 0.000 1.092 118 S HN 0.574 nan 8.310 nan 0.000 0.620 119 T N 3.132 117.612 114.554 -0.123 0.000 2.749 119 T HA 0.451 4.523 4.350 -0.463 0.000 0.295 119 T C -0.136 174.437 174.700 -0.211 0.000 0.936 119 T CA -0.065 61.836 62.100 -0.333 0.000 1.060 119 T CB 0.764 69.186 68.868 -0.743 0.000 0.904 119 T HN 0.255 nan 8.240 nan 0.000 0.500 120 L N 2.497 123.610 121.223 -0.184 0.000 2.416 120 L HA 0.405 4.467 4.340 -0.463 0.000 0.262 120 L C 1.579 178.507 176.870 0.097 0.000 1.093 120 L CA -0.818 54.032 54.840 0.017 0.000 0.801 120 L CB 0.452 42.516 42.059 0.008 0.000 1.191 120 L HN 0.600 nan 8.230 nan 0.000 0.459 121 F N 1.167 121.208 119.950 0.152 0.000 2.120 121 F HA -0.286 3.964 4.527 -0.461 0.000 0.300 121 F C 2.292 178.226 175.800 0.222 0.000 1.095 121 F CA 2.111 60.263 58.000 0.253 0.000 1.249 121 F CB 0.057 39.152 39.000 0.158 0.000 0.995 121 F HN 0.667 nan 8.300 nan 0.000 0.480 122 E N 0.666 120.965 120.200 0.165 0.000 2.049 122 E HA -0.280 3.792 4.350 -0.463 0.000 0.198 122 E C 2.217 178.824 176.600 0.012 0.000 1.007 122 E CA 2.090 58.540 56.400 0.083 0.000 0.809 122 E CB -0.519 29.241 29.700 0.101 0.000 0.749 122 E HN 0.622 nan 8.360 nan 0.000 0.450 123 E N -1.022 119.132 120.200 -0.075 0.000 2.058 123 E HA -0.203 3.869 4.350 -0.463 0.000 0.194 123 E C 2.043 178.555 176.600 -0.145 0.000 0.997 123 E CA 1.411 57.717 56.400 -0.156 0.000 0.801 123 E CB -0.325 29.206 29.700 -0.283 0.000 0.746 123 E HN 0.365 nan 8.360 nan 0.000 0.450 124 F N -0.576 119.307 119.950 -0.112 0.000 2.161 124 F HA -0.274 3.975 4.527 -0.464 0.000 0.300 124 F C 2.336 178.088 175.800 -0.080 0.000 1.089 124 F CA 1.018 58.944 58.000 -0.123 0.000 1.282 124 F CB -0.317 38.715 39.000 0.053 0.000 1.010 124 F HN 0.199 nan 8.300 nan 0.000 0.485 125 Y N 1.513 121.766 120.300 -0.078 0.000 2.070 125 Y HA -0.287 3.986 4.550 -0.462 0.000 0.280 125 Y C 2.244 178.147 175.900 0.005 0.000 1.148 125 Y CA 2.032 60.068 58.100 -0.107 0.000 1.125 125 Y CB -0.814 37.472 38.460 -0.290 0.000 0.975 125 Y HN 0.085 nan 8.280 nan 0.000 0.492 126 E N -0.339 119.777 120.200 -0.141 0.000 2.153 126 E HA -0.235 3.837 4.350 -0.463 0.000 0.194 126 E C 1.959 178.445 176.600 -0.190 0.000 0.988 126 E CA 1.132 57.409 56.400 -0.205 0.000 0.811 126 E CB -0.305 29.356 29.700 -0.066 0.000 0.746 126 E HN 0.523 nan 8.360 nan 0.000 0.466 127 N N 0.315 118.891 118.700 -0.207 0.000 2.058 127 N HA -0.184 4.278 4.740 -0.463 0.000 0.191 127 N C 1.355 176.697 175.510 -0.281 0.000 1.037 127 N CA 1.405 54.278 53.050 -0.296 0.000 0.848 127 N CB -0.153 38.058 38.487 -0.460 0.000 1.021 127 N HN 0.016 nan 8.380 nan 0.000 0.422 128 F N 0.706 120.644 119.950 -0.020 0.000 2.206 128 F HA 0.150 4.399 4.527 -0.463 0.000 0.298 128 F C 2.568 178.343 175.800 -0.040 0.000 1.090 128 F CA 0.711 58.724 58.000 0.021 0.000 1.323 128 F CB -0.721 38.303 39.000 0.040 0.000 1.028 128 F HN 0.059 nan 8.300 nan 0.000 0.492 129 R N 0.918 121.399 120.500 -0.031 0.000 2.103 129 R HA -0.266 3.797 4.340 -0.463 0.000 0.234 129 R C 2.275 178.550 176.300 -0.041 0.000 1.132 129 R CA 2.249 58.278 56.100 -0.118 0.000 0.925 129 R CB -0.658 29.439 30.300 -0.339 0.000 0.842 129 R HN 0.374 nan 8.270 nan 0.000 0.430 130 E N -0.842 119.322 120.200 -0.061 0.000 2.108 130 E HA -0.239 3.833 4.350 -0.463 0.000 0.203 130 E C 1.613 178.210 176.600 -0.005 0.000 1.022 130 E CA 2.358 58.736 56.400 -0.036 0.000 0.823 130 E CB -0.111 29.559 29.700 -0.049 0.000 0.744 130 E HN 0.457 nan 8.360 nan 0.000 0.456 131 T N 0.158 114.725 114.554 0.021 0.000 2.777 131 T HA -0.101 3.971 4.350 -0.463 0.000 0.266 131 T C 1.907 176.633 174.700 0.043 0.000 1.040 131 T CA 1.196 63.321 62.100 0.041 0.000 1.141 131 T CB -0.134 68.783 68.868 0.082 0.000 0.868 131 T HN 0.042 nan 8.240 nan 0.000 0.444 132 V N 1.660 121.616 119.914 0.070 0.000 2.490 132 V HA -0.161 3.682 4.120 -0.463 0.000 0.250 132 V C 2.438 178.539 176.094 0.011 0.000 1.061 132 V CA 1.555 63.882 62.300 0.045 0.000 1.064 132 V CB -0.603 31.274 31.823 0.091 0.000 0.670 132 V HN 0.570 nan 8.190 nan 0.000 0.461 133 E N -0.087 120.117 120.200 0.008 0.000 2.077 133 E HA -0.104 3.968 4.350 -0.463 0.000 0.193 133 E C 1.038 177.632 176.600 -0.010 0.000 0.989 133 E CA 0.670 57.068 56.400 -0.004 0.000 0.800 133 E CB -0.056 29.640 29.700 -0.007 0.000 0.746 133 E HN 0.521 nan 8.360 nan 0.000 0.452 137 E N 1.134 121.319 120.200 -0.025 0.000 2.097 137 E HA -0.233 3.839 4.350 -0.463 0.000 0.196 137 E C 1.658 178.243 176.600 -0.026 0.000 1.000 137 E CA 1.627 58.014 56.400 -0.022 0.000 0.804 137 E CB 0.010 29.700 29.700 -0.017 0.000 0.740 137 E HN 0.552 nan 8.360 nan 0.000 0.454 138 E N -0.360 119.822 120.200 -0.030 0.000 2.482 138 E HA 0.020 4.092 4.350 -0.463 0.000 0.196 138 E C 0.586 177.162 176.600 -0.041 0.000 1.047 138 E CA 0.646 57.026 56.400 -0.033 0.000 0.869 138 E CB 0.496 30.177 29.700 -0.033 0.000 0.836 138 E HN 0.319 nan 8.360 nan 0.000 0.520 139 G N 1.544 110.316 108.800 -0.047 0.000 2.799 139 G HA2 -0.193 3.489 3.960 -0.463 0.000 0.271 139 G HA3 -0.193 3.489 3.960 -0.463 0.000 0.271 139 G C 0.130 174.983 174.900 -0.079 0.000 1.067 139 G CA 0.201 45.267 45.100 -0.058 0.000 1.251 139 G HN 0.190 nan 8.290 nan 0.000 0.560 140 V N -1.372 118.480 119.914 -0.104 0.000 2.612 140 V HA 0.754 4.596 4.120 -0.463 0.000 0.301 140 V C 0.761 176.724 176.094 -0.220 0.000 1.046 140 V CA -0.498 61.712 62.300 -0.151 0.000 0.946 140 V CB 2.022 33.748 31.823 -0.162 0.000 1.003 140 V HN 0.189 nan 8.190 nan 0.000 0.459 141 D N 2.385 122.606 120.400 -0.299 0.000 2.349 141 D HA 0.411 4.774 4.640 -0.463 0.000 0.224 141 D C 0.766 176.607 176.300 -0.765 0.000 1.029 141 D CA 1.528 55.298 54.000 -0.383 0.000 0.879 141 D CB 0.507 41.153 40.800 -0.256 0.000 0.906 141 D HN 1.163 nan 8.370 nan 0.000 0.528 142 G N -0.428 107.837 108.800 -0.892 0.000 2.321 142 G HA2 0.354 4.037 3.960 -0.463 0.000 0.298 142 G HA3 0.354 4.037 3.960 -0.463 0.000 0.298 142 G C -1.766 172.759 174.900 -0.624 0.000 1.385 142 G CA -0.934 43.569 45.100 -0.996 0.000 0.856 142 G HN 0.027 nan 8.290 nan 0.000 0.584 143 I N 0.621 121.049 120.570 -0.237 0.000 2.533 143 I HA 0.571 4.463 4.170 -0.463 0.000 0.290 143 I C -0.726 175.318 176.117 -0.123 0.000 1.056 143 I CA -0.841 60.346 61.300 -0.189 0.000 1.057 143 I CB 2.274 40.088 38.000 -0.310 0.000 1.240 143 I HN 0.558 nan 8.210 nan 0.000 0.423 144 I N 5.390 125.844 120.570 -0.192 0.000 2.465 144 I HA 0.437 4.329 4.170 -0.463 0.000 0.291 144 I C -1.418 174.448 176.117 -0.417 0.000 1.014 144 I CA -0.512 60.658 61.300 -0.217 0.000 1.093 144 I CB 1.568 39.502 38.000 -0.110 0.000 1.267 144 I HN 0.379 nan 8.210 nan 0.000 0.431 145 F N 6.614 126.493 119.950 -0.118 0.000 2.303 145 F HA 0.391 4.640 4.527 -0.462 0.000 0.368 145 F C 0.509 176.345 175.800 0.059 0.000 1.105 145 F CA -0.469 57.477 58.000 -0.091 0.000 1.153 145 F CB 0.661 39.355 39.000 -0.509 0.000 1.362 145 F HN 0.402 nan 8.300 nan 0.000 0.511 146 E N 0.754 121.121 120.200 0.278 0.000 2.319 146 E HA 0.234 4.306 4.350 -0.463 0.000 0.268 146 E C 0.215 177.110 176.600 0.491 0.000 1.050 146 E CA -0.353 56.260 56.400 0.354 0.000 0.878 146 E CB 1.059 30.983 29.700 0.374 0.000 1.066 146 E HN 0.594 nan 8.360 nan 0.000 0.406 147 T N 0.820 115.617 114.554 0.404 0.000 3.720 147 T HA -0.244 3.828 4.350 -0.463 0.000 0.381 147 T C -0.353 174.414 174.700 0.111 0.000 0.763 147 T CA 0.554 62.806 62.100 0.254 0.000 1.957 147 T CB -1.670 67.389 68.868 0.319 0.000 1.767 147 T HN 0.253 nan 8.240 nan 0.000 0.743 148 F N 1.534 121.444 119.950 -0.066 0.000 2.385 148 F HA 0.505 4.754 4.527 -0.463 0.000 0.336 148 F C 1.498 177.145 175.800 -0.256 0.000 1.100 148 F CA -0.250 57.654 58.000 -0.160 0.000 1.116 148 F CB 1.702 40.559 39.000 -0.238 0.000 1.166 148 F HN 0.217 nan 8.300 nan 0.000 0.511 149 S N -0.623 115.017 115.700 -0.100 0.000 2.526 149 S HA 0.169 4.362 4.470 -0.463 0.000 0.220 149 S C -0.246 174.297 174.600 -0.095 0.000 1.017 149 S CA -0.262 57.853 58.200 -0.143 0.000 0.930 149 S CB -0.063 63.078 63.200 -0.098 0.000 0.856 149 S HN 0.606 nan 8.310 nan 0.000 0.497 150 D N 0.395 120.780 120.400 -0.025 0.000 2.646 150 D HA 0.515 4.877 4.640 -0.463 0.000 0.245 150 D C 0.938 177.283 176.300 0.074 0.000 1.099 150 D CA -0.775 53.249 54.000 0.041 0.000 0.849 150 D CB 1.317 42.154 40.800 0.062 0.000 1.448 150 D HN 0.058 nan 8.370 nan 0.000 0.489 151 I N 2.376 123.024 120.570 0.130 0.000 2.439 151 I HA 0.042 3.935 4.170 -0.463 0.000 0.251 151 I C 1.763 178.060 176.117 0.300 0.000 1.139 151 I CA 0.540 62.002 61.300 0.270 0.000 1.438 151 I CB -0.860 37.328 38.000 0.313 0.000 1.085 151 I HN 0.416 nan 8.210 nan 0.000 0.427 152 L N 1.024 122.385 121.223 0.230 0.000 2.027 152 L HA -0.108 3.954 4.340 -0.463 0.000 0.206 152 L C 2.548 179.541 176.870 0.205 0.000 1.074 152 L CA 1.885 56.884 54.840 0.265 0.000 0.745 152 L CB -0.874 41.397 42.059 0.354 0.000 0.898 152 L HN 0.484 nan 8.230 nan 0.000 0.433 153 E N -0.863 119.329 120.200 -0.013 0.000 2.072 153 E HA -0.251 3.821 4.350 -0.463 0.000 0.191 153 E C 2.159 178.678 176.600 -0.137 0.000 0.985 153 E CA 1.253 57.478 56.400 -0.292 0.000 0.801 153 E CB -0.198 29.182 29.700 -0.533 0.000 0.750 153 E HN 0.413 nan 8.360 nan 0.000 0.452 154 L N 1.446 122.606 121.223 -0.105 0.000 2.201 154 L HA -0.099 3.963 4.340 -0.463 0.000 0.212 154 L C 2.185 178.935 176.870 -0.201 0.000 1.105 154 L CA 1.676 56.178 54.840 -0.564 0.000 0.775 154 L CB -0.338 41.371 42.059 -0.583 0.000 0.913 154 L HN 0.008 nan 8.230 nan 0.000 0.440 155 K N -0.723 119.802 120.400 0.209 0.000 2.025 155 K HA -0.124 3.918 4.320 -0.463 0.000 0.207 155 K C 2.038 178.784 176.600 0.242 0.000 1.049 155 K CA 1.231 57.692 56.287 0.289 0.000 0.933 155 K CB -0.212 32.452 32.500 0.273 0.000 0.714 155 K HN 0.388 nan 8.250 nan 0.000 0.438 156 A N 1.176 124.139 122.820 0.238 0.000 1.902 156 A HA -0.135 3.907 4.320 -0.463 0.000 0.217 156 A C 2.325 179.919 177.584 0.016 0.000 1.181 156 A CA 1.964 54.054 52.037 0.088 0.000 0.623 156 A CB -0.885 18.052 19.000 -0.104 0.000 0.818 156 A HN 0.501 nan 8.150 nan 0.000 0.443 157 A N 0.030 122.567 122.820 -0.470 0.000 1.851 157 A HA -0.090 3.952 4.320 -0.463 0.000 0.216 157 A C 2.377 179.502 177.584 -0.765 0.000 1.195 157 A CA 2.834 54.179 52.037 -1.153 0.000 0.622 157 A CB -1.451 16.081 19.000 -2.446 0.000 0.831 157 A HN 1.168 nan 8.150 nan 0.000 0.444 158 V N -2.540 117.013 119.914 -0.601 0.000 2.407 158 V HA -0.150 3.692 4.120 -0.463 0.000 0.248 158 V C 2.207 178.338 176.094 0.060 0.000 1.055 158 V CA 1.682 63.885 62.300 -0.162 0.000 1.049 158 V CB -0.991 30.830 31.823 -0.004 0.000 0.662 158 V HN 0.375 nan 8.190 nan 0.000 0.455 159 L N 0.557 121.865 121.223 0.142 0.000 2.141 159 L HA 0.051 4.113 4.340 -0.463 0.000 0.209 159 L C 2.744 179.851 176.870 0.395 0.000 1.094 159 L CA 2.235 57.239 54.840 0.273 0.000 0.763 159 L CB -1.293 40.998 42.059 0.386 0.000 0.908 159 L HN 0.490 nan 8.230 nan 0.000 0.437 160 A N -0.458 122.582 122.820 0.367 0.000 1.872 160 A HA -0.073 3.970 4.320 -0.463 0.000 0.214 160 A C 2.491 180.153 177.584 0.129 0.000 1.187 160 A CA 1.489 53.633 52.037 0.179 0.000 0.614 160 A CB -0.617 18.326 19.000 -0.094 0.000 0.826 160 A HN 0.401 nan 8.150 nan 0.000 0.442 161 A N -0.410 122.508 122.820 0.164 0.000 1.908 161 A HA -0.178 3.864 4.320 -0.463 0.000 0.218 161 A C 2.187 179.844 177.584 0.122 0.000 1.181 161 A CA 2.164 54.306 52.037 0.175 0.000 0.627 161 A CB -0.422 18.758 19.000 0.300 0.000 0.818 161 A HN 0.385 nan 8.150 nan 0.000 0.445 162 R N 0.095 120.671 120.500 0.126 0.000 2.148 162 R HA -0.036 4.026 4.340 -0.463 0.000 0.223 162 R C 1.895 178.248 176.300 0.088 0.000 1.088 162 R CA 1.469 57.622 56.100 0.089 0.000 0.985 162 R CB -0.413 29.931 30.300 0.074 0.000 0.880 162 R HN 0.599 nan 8.270 nan 0.000 0.451 163 E N -0.137 120.143 120.200 0.133 0.000 2.427 163 E HA -0.041 4.031 4.350 -0.463 0.000 0.196 163 E C 1.174 177.830 176.600 0.093 0.000 1.028 163 E CA 0.581 57.063 56.400 0.137 0.000 0.864 163 E CB 0.349 30.201 29.700 0.254 0.000 0.813 163 E HN 0.193 nan 8.360 nan 0.000 0.514 164 V N -0.362 119.596 119.914 0.072 0.000 2.426 164 V HA 0.024 3.866 4.120 -0.463 0.000 0.242 164 V C 1.144 177.258 176.094 0.033 0.000 1.036 164 V CA 1.036 63.362 62.300 0.044 0.000 1.044 164 V CB 0.424 32.267 31.823 0.033 0.000 0.688 164 V HN 0.090 nan 8.190 nan 0.000 0.462 165 S N -1.226 114.494 115.700 0.033 0.000 2.543 165 S HA 0.434 4.626 4.470 -0.463 0.000 0.271 165 S C 0.100 174.714 174.600 0.022 0.000 1.148 165 S CA -0.718 57.494 58.200 0.021 0.000 0.914 165 S CB 1.566 64.770 63.200 0.008 0.000 1.096 165 S HN 0.274 nan 8.310 nan 0.000 0.471 166 R N 1.879 122.390 120.500 0.018 0.000 2.334 166 R HA 0.197 4.259 4.340 -0.463 0.000 0.216 166 R C -0.103 176.207 176.300 0.018 0.000 0.905 166 R CA 0.164 56.273 56.100 0.016 0.000 1.064 166 R CB 0.144 30.450 30.300 0.011 0.000 1.046 166 R HN 0.591 nan 8.270 nan 0.000 0.508 167 D N 0.225 120.635 120.400 0.017 0.000 2.389 167 D HA -0.006 4.356 4.640 -0.463 0.000 0.206 167 D C 0.437 176.753 176.300 0.026 0.000 1.055 167 D CA 0.217 54.231 54.000 0.023 0.000 0.856 167 D CB 0.753 41.561 40.800 0.014 0.000 0.957 167 D HN -0.071 nan 8.370 nan 0.000 0.509 168 V N 1.660 121.580 119.914 0.010 0.000 2.555 168 V HA 0.080 3.922 4.120 -0.463 0.000 0.286 168 V C -0.482 175.630 176.094 0.031 0.000 1.044 168 V CA -0.467 61.830 62.300 -0.005 0.000 1.026 168 V CB 0.424 32.227 31.823 -0.033 0.000 0.981 168 V HN -0.085 nan 8.190 nan 0.000 0.480 169 F N 7.689 127.568 119.950 -0.119 0.000 2.466 169 F HA 0.423 4.672 4.527 -0.462 0.000 0.363 169 F C -0.017 175.768 175.800 -0.024 0.000 1.109 169 F CA -0.190 57.775 58.000 -0.057 0.000 1.161 169 F CB 0.294 39.246 39.000 -0.081 0.000 1.117 169 F HN 0.391 nan 8.300 nan 0.000 0.539 170 L N 8.042 129.122 121.223 -0.238 0.000 2.282 170 L HA 0.473 4.535 4.340 -0.463 0.000 0.288 170 L C -0.391 176.431 176.870 -0.079 0.000 1.033 170 L CA -0.670 54.126 54.840 -0.073 0.000 0.807 170 L CB 1.516 43.584 42.059 0.015 0.000 1.209 170 L HN 0.486 nan 8.230 nan 0.000 0.423 171 I N 2.804 123.432 120.570 0.097 0.000 2.378 171 I HA 0.533 4.425 4.170 -0.463 0.000 0.291 171 I C 0.017 176.230 176.117 0.160 0.000 0.992 171 I CA -0.437 60.954 61.300 0.151 0.000 1.154 171 I CB 2.015 40.135 38.000 0.199 0.000 1.315 171 I HN 0.642 nan 8.210 nan 0.000 0.448 172 A N 6.421 129.375 122.820 0.223 0.000 2.303 172 A HA 0.646 4.688 4.320 -0.463 0.000 0.320 172 A C -0.849 177.000 177.584 0.442 0.000 1.192 172 A CA -0.332 51.834 52.037 0.216 0.000 0.821 172 A CB 0.503 19.544 19.000 0.067 0.000 1.188 172 A HN 0.842 nan 8.150 nan 0.000 0.492 176 F N 2.657 122.597 119.950 -0.017 0.000 2.575 176 F HA 0.622 4.871 4.527 -0.463 0.000 0.330 176 F C 0.731 176.539 175.800 0.013 0.000 1.056 176 F CA -0.820 57.178 58.000 -0.004 0.000 0.964 176 F CB 1.186 40.190 39.000 0.008 0.000 1.258 176 F HN 0.647 nan 8.300 nan 0.000 0.484 177 D N -0.618 119.914 120.400 0.219 0.000 2.478 177 D HA 0.121 4.483 4.640 -0.463 0.000 0.274 177 D C 0.853 177.224 176.300 0.119 0.000 1.234 177 D CA -0.447 53.631 54.000 0.130 0.000 1.069 177 D CB 0.224 41.081 40.800 0.095 0.000 1.113 177 D HN 0.541 nan 8.370 nan 0.000 0.571 178 E N -0.009 120.238 120.200 0.079 0.000 2.338 178 E HA -0.186 3.886 4.350 -0.463 0.000 0.197 178 E C 1.053 177.684 176.600 0.050 0.000 1.007 178 E CA 0.905 57.340 56.400 0.058 0.000 0.849 178 E CB -0.483 29.243 29.700 0.044 0.000 0.774 178 E HN 0.539 nan 8.360 nan 0.000 0.506 179 K N 0.268 120.704 120.400 0.060 0.000 2.459 179 K HA 0.118 4.161 4.320 -0.463 0.000 0.193 179 K C 0.844 177.474 176.600 0.050 0.000 1.030 179 K CA 0.501 56.818 56.287 0.050 0.000 1.026 179 K CB 0.176 32.708 32.500 0.053 0.000 0.809 179 K HN 0.279 nan 8.250 nan 0.000 0.504 180 G N 2.244 111.086 108.800 0.070 0.000 2.182 180 G HA2 -0.274 3.408 3.960 -0.463 0.000 0.248 180 G HA3 -0.274 3.408 3.960 -0.463 0.000 0.248 180 G C -0.488 174.490 174.900 0.130 0.000 1.042 180 G CA -0.110 45.006 45.100 0.025 0.000 0.775 180 G HN 0.263 nan 8.290 nan 0.000 0.501 181 R N -0.293 120.366 120.500 0.266 0.000 2.744 181 R HA 0.681 4.743 4.340 -0.463 0.000 0.279 181 R C 0.525 176.991 176.300 0.277 0.000 0.977 181 R CA -0.171 56.118 56.100 0.317 0.000 0.906 181 R CB 1.711 32.106 30.300 0.158 0.000 1.197 181 R HN 0.472 nan 8.270 nan 0.000 0.463 182 S N 1.050 116.844 115.700 0.157 0.000 2.655 182 S HA 0.085 4.277 4.470 -0.463 0.000 0.265 182 S C 1.131 175.728 174.600 -0.005 0.000 1.240 182 S CA -0.664 57.482 58.200 -0.091 0.000 0.986 182 S CB 0.735 63.788 63.200 -0.244 0.000 0.985 182 S HN 0.625 nan 8.310 nan 0.000 0.562 183 L N 1.249 122.455 121.223 -0.028 0.000 2.129 183 L HA -0.054 4.008 4.340 -0.463 0.000 0.212 183 L C 2.272 179.168 176.870 0.044 0.000 1.087 183 L CA 2.541 57.388 54.840 0.011 0.000 0.757 183 L CB -1.075 40.984 42.059 0.000 0.000 0.896 183 L HN 1.040 nan 8.230 nan 0.000 0.434 184 T N -4.197 110.392 114.554 0.059 0.000 3.145 184 T HA 0.493 4.565 4.350 -0.463 0.000 0.255 184 T C 1.219 175.981 174.700 0.102 0.000 1.039 184 T CA 0.131 62.302 62.100 0.119 0.000 0.928 184 T CB 0.119 69.120 68.868 0.221 0.000 1.029 184 T HN 0.549 nan 8.240 nan 0.000 0.554 185 G N 0.978 109.825 108.800 0.079 0.000 2.176 185 G HA2 -0.220 3.462 3.960 -0.463 0.000 0.232 185 G HA3 -0.220 3.462 3.960 -0.463 0.000 0.232 185 G C 0.123 175.080 174.900 0.095 0.000 0.986 185 G CA -0.142 45.005 45.100 0.079 0.000 0.643 185 G HN 0.655 nan 8.290 nan 0.000 0.522 186 T N 2.587 117.207 114.554 0.109 0.000 2.814 186 T HA 0.473 4.545 4.350 -0.463 0.000 0.297 186 T C 0.309 175.196 174.700 0.311 0.000 0.956 186 T CA 0.413 62.612 62.100 0.166 0.000 1.123 186 T CB 1.545 70.500 68.868 0.144 0.000 0.902 186 T HN 0.558 nan 8.240 nan 0.000 0.528 187 D N 3.208 123.764 120.400 0.260 0.000 2.385 187 D HA 0.245 4.607 4.640 -0.463 0.000 0.254 187 D C -2.163 174.259 176.300 0.204 0.000 1.053 187 D CA -2.202 51.922 54.000 0.205 0.000 0.992 187 D CB 1.423 42.258 40.800 0.060 0.000 1.145 187 D HN 0.067 nan 8.370 nan 0.000 0.523 188 P HA -0.202 nan 4.420 nan 0.000 0.215 188 P C 1.353 178.725 177.300 0.120 0.000 1.163 188 P CA 2.851 65.894 63.100 -0.095 0.000 0.894 188 P CB -0.087 31.435 31.700 -0.297 0.000 0.791 189 A N -0.475 122.355 122.820 0.016 0.000 1.865 189 A HA -0.304 3.739 4.320 -0.463 0.000 0.217 189 A C 2.357 179.886 177.584 -0.091 0.000 1.191 189 A CA 2.370 54.320 52.037 -0.145 0.000 0.623 189 A CB -1.833 16.940 19.000 -0.378 0.000 0.826 189 A HN 0.171 nan 8.150 nan 0.000 0.444 190 N N -0.624 118.083 118.700 0.013 0.000 2.018 190 N HA -0.210 4.252 4.740 -0.463 0.000 0.196 190 N C 1.537 177.182 175.510 0.226 0.000 1.043 190 N CA 2.009 55.108 53.050 0.082 0.000 0.856 190 N CB -0.652 37.907 38.487 0.121 0.000 1.042 190 N HN 0.373 nan 8.380 nan 0.000 0.423 191 F N 1.518 121.571 119.950 0.172 0.000 2.063 191 F HA -0.214 4.035 4.527 -0.463 0.000 0.298 191 F C 2.262 178.210 175.800 0.247 0.000 1.109 191 F CA 1.987 60.142 58.000 0.258 0.000 1.212 191 F CB -1.193 37.990 39.000 0.305 0.000 0.973 191 F HN 0.156 nan 8.300 nan 0.000 0.480 192 A N 0.690 123.494 122.820 -0.026 0.000 1.883 192 A HA -0.169 3.873 4.320 -0.463 0.000 0.217 192 A C 2.428 179.974 177.584 -0.062 0.000 1.186 192 A CA 2.134 54.069 52.037 -0.169 0.000 0.624 192 A CB -1.312 17.674 19.000 -0.023 0.000 0.822 192 A HN 0.510 nan 8.150 nan 0.000 0.444 193 I N -0.460 120.093 120.570 -0.028 0.000 2.286 193 I HA -0.207 3.685 4.170 -0.463 0.000 0.248 193 I C 2.450 178.537 176.117 -0.050 0.000 1.115 193 I CA 1.711 62.979 61.300 -0.054 0.000 1.392 193 I CB -0.479 37.457 38.000 -0.107 0.000 1.065 193 I HN 0.266 nan 8.210 nan 0.000 0.418 194 T N 0.169 114.729 114.554 0.010 0.000 2.896 194 T HA -0.045 4.027 4.350 -0.463 0.000 0.263 194 T C 1.421 175.996 174.700 -0.207 0.000 1.050 194 T CA 1.348 63.412 62.100 -0.060 0.000 1.140 194 T CB -0.169 68.711 68.868 0.019 0.000 0.877 194 T HN 0.158 nan 8.240 nan 0.000 0.457 195 F N 0.791 120.698 119.950 -0.073 0.000 2.714 195 F HA 0.236 4.486 4.527 -0.462 0.000 0.294 195 F C 1.935 177.658 175.800 -0.129 0.000 1.120 195 F CA -0.377 57.567 58.000 -0.094 0.000 1.398 195 F CB -0.171 38.755 39.000 -0.124 0.000 1.120 195 F HN 0.074 nan 8.300 nan 0.000 0.589 196 D N 1.185 121.579 120.400 -0.011 0.000 2.133 196 D HA -0.247 4.115 4.640 -0.463 0.000 0.195 196 D C 1.923 178.196 176.300 -0.044 0.000 0.997 196 D CA 1.742 55.714 54.000 -0.047 0.000 0.840 196 D CB -0.115 40.648 40.800 -0.062 0.000 0.947 196 D HN 0.526 nan 8.370 nan 0.000 0.452 197 E N -0.767 119.397 120.200 -0.061 0.000 2.502 197 E HA -0.013 4.059 4.350 -0.463 0.000 0.194 197 E C 0.193 176.762 176.600 -0.052 0.000 1.062 197 E CA -0.277 56.086 56.400 -0.061 0.000 0.867 197 E CB 0.051 29.701 29.700 -0.082 0.000 0.888 197 E HN 0.200 nan 8.360 nan 0.000 0.510 198 L N 1.892 123.086 121.223 -0.048 0.000 2.456 198 L HA 0.088 4.150 4.340 -0.463 0.000 0.257 198 L C 0.718 177.580 176.870 -0.013 0.000 1.162 198 L CA 0.192 55.009 54.840 -0.038 0.000 0.808 198 L CB 0.890 42.931 42.059 -0.030 0.000 1.136 198 L HN -0.055 nan 8.230 nan 0.000 0.466 199 D N 0.834 121.225 120.400 -0.015 0.000 2.644 199 D HA 0.075 4.437 4.640 -0.463 0.000 0.252 199 D C -0.099 176.198 176.300 -0.005 0.000 1.254 199 D CA 0.024 54.016 54.000 -0.013 0.000 0.884 199 D CB -0.713 40.075 40.800 -0.021 0.000 1.034 199 D HN 0.291 nan 8.370 nan 0.000 0.473 200 I N -3.418 117.156 120.570 0.006 0.000 2.664 200 I HA 0.359 4.251 4.170 -0.463 0.000 0.308 200 I C 0.911 176.985 176.117 -0.071 0.000 0.984 200 I CA -0.360 60.932 61.300 -0.012 0.000 1.213 200 I CB 1.103 39.138 38.000 0.058 0.000 1.379 200 I HN -0.309 nan 8.210 nan 0.000 0.501 201 D N 2.236 122.509 120.400 -0.211 0.000 2.338 201 D HA 0.318 4.680 4.640 -0.463 0.000 0.208 201 D C 0.419 176.717 176.300 -0.004 0.000 0.997 201 D CA 0.891 54.715 54.000 -0.293 0.000 0.880 201 D CB 0.818 40.922 40.800 -1.160 0.000 0.980 201 D HN 0.735 nan 8.370 nan 0.000 0.509 202 A N 0.348 123.169 122.820 0.001 0.000 2.587 202 A HA 0.698 4.741 4.320 -0.463 0.000 0.293 202 A C -1.448 176.240 177.584 0.173 0.000 1.087 202 A CA -0.563 51.606 52.037 0.220 0.000 0.692 202 A CB 1.493 20.726 19.000 0.388 0.000 1.291 202 A HN 0.031 nan 8.150 nan 0.000 0.407 203 L N 0.128 121.457 121.223 0.176 0.000 2.333 203 L HA 0.903 4.965 4.340 -0.463 0.000 0.263 203 L C 0.424 177.431 176.870 0.229 0.000 1.014 203 L CA -0.602 54.322 54.840 0.140 0.000 0.820 203 L CB 2.567 44.547 42.059 -0.130 0.000 1.352 203 L HN 1.128 nan 8.230 nan 0.000 0.421 204 G N 1.059 110.008 108.800 0.248 0.000 2.495 204 G HA2 0.655 4.337 3.960 -0.463 0.000 0.294 204 G HA3 0.655 4.337 3.960 -0.463 0.000 0.294 204 G C -1.939 172.796 174.900 -0.275 0.000 1.397 204 G CA -0.512 44.548 45.100 -0.067 0.000 0.790 204 G HN 0.391 nan 8.290 nan 0.000 0.486 205 I N 1.428 121.831 120.570 -0.278 0.000 2.647 205 I HA 0.501 4.393 4.170 -0.463 0.000 0.295 205 I C -0.959 175.080 176.117 -0.131 0.000 1.078 205 I CA -0.999 60.263 61.300 -0.063 0.000 1.048 205 I CB 2.551 40.717 38.000 0.276 0.000 1.239 205 I HN 0.722 nan 8.210 nan 0.000 0.421 206 N N 4.457 123.156 118.700 -0.002 0.000 2.494 206 N HA 0.438 4.900 4.740 -0.463 0.000 0.270 206 N C -0.575 174.962 175.510 0.045 0.000 1.285 206 N CA -0.331 52.744 53.050 0.042 0.000 0.812 206 N CB 2.239 40.831 38.487 0.174 0.000 1.557 206 N HN 0.897 nan 8.380 nan 0.000 0.487 207 C N 0.137 119.437 119.300 0.001 0.000 0.168 207 C HA -0.235 3.947 4.460 -0.463 0.000 0.017 207 C C 1.961 176.963 174.990 0.020 0.000 0.171 207 C CA 1.376 60.385 59.018 -0.015 0.000 0.499 207 C CB -1.790 25.941 27.740 -0.015 0.000 3.212 207 C HN 1.376 nan 8.230 nan 0.000 1.118 208 S N -1.465 114.250 115.700 0.026 0.000 2.083 208 S HA -0.287 3.905 4.470 -0.463 0.000 0.220 208 S C -0.061 174.579 174.600 0.066 0.000 1.119 208 S CA 2.159 60.392 58.200 0.055 0.000 1.692 208 S CB -1.092 62.145 63.200 0.062 0.000 2.260 208 S HN 1.103 nan 8.310 nan 0.000 0.584 209 L N -0.981 120.274 121.223 0.053 0.000 2.322 209 L HA 0.780 4.842 4.340 -0.463 0.000 0.252 209 L C 0.597 177.467 176.870 -0.001 0.000 1.055 209 L CA -0.638 54.227 54.840 0.041 0.000 0.849 209 L CB 1.466 43.556 42.059 0.051 0.000 1.446 209 L HN 0.253 nan 8.230 nan 0.000 0.416 210 G N -0.904 107.874 108.800 -0.037 0.000 2.511 210 G HA2 0.481 4.164 3.960 -0.463 0.000 0.316 210 G HA3 0.481 4.164 3.960 -0.463 0.000 0.316 210 G C -2.271 172.513 174.900 -0.195 0.000 1.210 210 G CA -1.203 43.812 45.100 -0.143 0.000 0.969 210 G HN 0.370 nan 8.290 nan 0.000 0.492 211 P HA -0.179 nan 4.420 nan 0.000 0.216 211 P C 1.477 178.561 177.300 -0.359 0.000 1.157 211 P CA 1.696 64.604 63.100 -0.320 0.000 0.880 211 P CB 0.322 31.648 31.700 -0.624 0.000 0.791 212 E N -0.287 119.609 120.200 -0.507 0.000 2.046 212 E HA -0.186 3.887 4.350 -0.463 0.000 0.190 212 E C 1.906 178.435 176.600 -0.119 0.000 0.982 212 E CA 1.008 57.232 56.400 -0.294 0.000 0.800 212 E CB -0.266 29.349 29.700 -0.141 0.000 0.756 212 E HN 0.262 nan 8.360 nan 0.000 0.449 213 E N 0.456 120.609 120.200 -0.079 0.000 2.077 213 E HA -0.192 3.880 4.350 -0.463 0.000 0.193 213 E C 2.149 178.756 176.600 0.012 0.000 0.989 213 E CA 0.923 57.311 56.400 -0.020 0.000 0.800 213 E CB -0.057 29.640 29.700 -0.004 0.000 0.746 213 E HN 0.360 nan 8.360 nan 0.000 0.452 214 I N 1.042 121.635 120.570 0.037 0.000 2.286 214 I HA -0.208 3.684 4.170 -0.463 0.000 0.248 214 I C 2.467 178.673 176.117 0.148 0.000 1.115 214 I CA 0.671 62.045 61.300 0.124 0.000 1.392 214 I CB -0.837 37.270 38.000 0.178 0.000 1.065 214 I HN 0.165 nan 8.210 nan 0.000 0.418 215 L N 2.252 123.496 121.223 0.034 0.000 2.011 215 L HA -0.214 3.848 4.340 -0.463 0.000 0.225 215 L C -0.173 176.709 176.870 0.020 0.000 1.084 215 L CA 2.760 57.541 54.840 -0.098 0.000 0.791 215 L CB -1.843 40.094 42.059 -0.203 0.000 0.898 215 L HN 0.146 nan 8.230 nan 0.000 0.440 216 P HA -0.154 nan 4.420 nan 0.000 0.216 216 P C 2.137 179.449 177.300 0.020 0.000 1.153 216 P CA 1.742 64.849 63.100 0.012 0.000 0.844 216 P CB -0.063 31.635 31.700 -0.003 0.000 0.787 217 I N -1.419 119.164 120.570 0.022 0.000 2.226 217 I HA -0.220 3.673 4.170 -0.463 0.000 0.245 217 I C 2.575 178.700 176.117 0.013 0.000 1.100 217 I CA 1.415 62.685 61.300 -0.051 0.000 1.374 217 I CB -0.702 37.247 38.000 -0.084 0.000 1.057 217 I HN -0.169 nan 8.210 nan 0.000 0.413 218 F N 1.416 121.373 119.950 0.012 0.000 2.234 218 F HA -0.223 4.026 4.527 -0.463 0.000 0.299 218 F C 2.640 178.467 175.800 0.046 0.000 1.087 218 F CA 1.531 59.580 58.000 0.082 0.000 1.340 218 F CB -0.185 38.958 39.000 0.238 0.000 1.031 218 F HN 0.026 nan 8.300 nan 0.000 0.500 219 Q N 0.433 120.301 119.800 0.113 0.000 2.050 219 Q HA -0.289 3.773 4.340 -0.463 0.000 0.202 219 Q C 2.309 178.256 176.000 -0.088 0.000 0.980 219 Q CA 2.087 57.894 55.803 0.007 0.000 0.840 219 Q CB -0.358 28.392 28.738 0.020 0.000 0.898 219 Q HN 0.650 nan 8.270 nan 0.000 0.424 220 E N 0.314 120.483 120.200 -0.052 0.000 2.058 220 E HA -0.230 3.842 4.350 -0.463 0.000 0.194 220 E C 2.142 178.744 176.600 0.004 0.000 0.997 220 E CA 1.145 57.542 56.400 -0.005 0.000 0.801 220 E CB -0.302 29.417 29.700 0.032 0.000 0.746 220 E HN 0.484 nan 8.360 nan 0.000 0.450 221 L N 0.992 122.168 121.223 -0.078 0.000 1.990 221 L HA -0.242 3.820 4.340 -0.463 0.000 0.213 221 L C 2.638 179.404 176.870 -0.174 0.000 1.072 221 L CA 2.195 56.979 54.840 -0.093 0.000 0.755 221 L CB -0.574 41.385 42.059 -0.168 0.000 0.889 221 L HN 0.342 nan 8.230 nan 0.000 0.432 222 S N -1.217 114.282 115.700 -0.335 0.000 2.440 222 S HA -0.271 3.921 4.470 -0.463 0.000 0.238 222 S C 1.714 176.175 174.600 -0.232 0.000 1.010 222 S CA 1.334 59.352 58.200 -0.302 0.000 0.972 222 S CB -0.461 62.544 63.200 -0.325 0.000 0.774 222 S HN 0.608 nan 8.310 nan 0.000 0.501 223 Q N -0.469 119.163 119.800 -0.280 0.000 2.230 223 Q HA 0.010 4.072 4.340 -0.463 0.000 0.202 223 Q C 0.624 176.263 176.000 -0.601 0.000 0.963 223 Q CA 1.193 56.712 55.803 -0.474 0.000 0.866 223 Q CB -0.147 28.183 28.738 -0.680 0.000 0.931 223 Q HN 0.820 nan 8.270 nan 0.000 0.452 224 Y N -1.065 119.175 120.300 -0.100 0.000 2.584 224 Y HA 0.270 4.543 4.550 -0.463 0.000 0.254 224 Y C 0.234 176.069 175.900 -0.107 0.000 1.177 224 Y CA -0.076 57.970 58.100 -0.089 0.000 1.216 224 Y CB 1.186 39.603 38.460 -0.072 0.000 1.172 224 Y HN -0.198 nan 8.280 nan 0.000 0.529 225 T N -1.091 113.436 114.554 -0.044 0.000 2.909 225 T HA 0.284 4.356 4.350 -0.463 0.000 0.299 225 T C -0.105 174.533 174.700 -0.103 0.000 1.073 225 T CA -0.479 61.575 62.100 -0.075 0.000 0.999 225 T CB 1.425 70.229 68.868 -0.107 0.000 1.098 225 T HN -0.037 nan 8.240 nan 0.000 0.477 226 D N 1.260 121.596 120.400 -0.106 0.000 2.380 226 D HA 0.203 4.566 4.640 -0.463 0.000 0.212 226 D C 0.716 176.904 176.300 -0.186 0.000 1.021 226 D CA 0.324 54.245 54.000 -0.132 0.000 0.884 226 D CB 0.407 41.136 40.800 -0.118 0.000 1.001 226 D HN 0.351 nan 8.370 nan 0.000 0.506 227 K N 0.651 120.953 120.400 -0.163 0.000 2.274 227 K HA 0.026 4.068 4.320 -0.463 0.000 0.255 227 K C 0.387 176.888 176.600 -0.166 0.000 1.005 227 K CA 0.024 56.196 56.287 -0.193 0.000 0.864 227 K CB -0.165 32.306 32.500 -0.048 0.000 1.013 227 K HN -0.050 nan 8.250 nan 0.000 0.519 228 F N 0.416 120.423 119.950 0.094 0.000 2.506 228 F HA 0.145 4.394 4.527 -0.463 0.000 0.351 228 F C 0.975 176.860 175.800 0.142 0.000 1.136 228 F CA -0.251 57.839 58.000 0.149 0.000 1.298 228 F CB 0.109 39.265 39.000 0.260 0.000 1.145 228 F HN 0.065 nan 8.300 nan 0.000 0.593 229 L N 2.529 123.962 121.223 0.350 0.000 2.334 229 L HA 0.788 4.850 4.340 -0.463 0.000 0.273 229 L C -0.823 176.277 176.870 0.383 0.000 1.013 229 L CA -1.044 53.988 54.840 0.319 0.000 0.816 229 L CB 1.904 44.147 42.059 0.307 0.000 1.278 229 L HN 0.295 nan 8.230 nan 0.000 0.431 230 V N 2.289 122.433 119.914 0.382 0.000 2.841 230 V HA 0.572 4.414 4.120 -0.463 0.000 0.310 230 V C -0.901 175.285 176.094 0.152 0.000 1.090 230 V CA -0.705 61.760 62.300 0.276 0.000 0.930 230 V CB 2.713 34.774 31.823 0.396 0.000 1.014 230 V HN 0.455 nan 8.190 nan 0.000 0.425 231 V N 3.549 123.401 119.914 -0.103 0.000 2.668 231 V HA 0.620 4.462 4.120 -0.463 0.000 0.304 231 V C -1.001 174.786 176.094 -0.511 0.000 1.071 231 V CA -0.068 62.019 62.300 -0.355 0.000 0.894 231 V CB 2.144 33.466 31.823 -0.834 0.000 1.008 231 V HN 1.030 nan 8.190 nan 0.000 0.425 232 E N 7.315 127.311 120.200 -0.341 0.000 2.914 232 E HA 0.345 4.418 4.350 -0.463 0.000 0.246 232 E C -2.815 173.665 176.600 -0.200 0.000 1.146 232 E CA -1.627 54.574 56.400 -0.331 0.000 0.803 232 E CB 1.927 31.527 29.700 -0.167 0.000 1.409 232 E HN 0.493 nan 8.360 nan 0.000 0.392 233 P HA 0.031 nan 4.420 nan 0.000 0.274 233 P C -0.370 176.964 177.300 0.057 0.000 1.231 233 P CA -0.250 62.816 63.100 -0.056 0.000 0.790 233 P CB 0.742 32.380 31.700 -0.104 0.000 0.951 234 N N 0.200 118.887 118.700 -0.022 0.000 2.444 234 N HA 0.223 4.685 4.740 -0.463 0.000 0.255 234 N C 0.395 175.933 175.510 0.047 0.000 1.255 234 N CA -0.460 52.547 53.050 -0.071 0.000 0.933 234 N CB 0.371 38.793 38.487 -0.108 0.000 1.143 234 N HN 0.357 nan 8.380 nan 0.000 0.453 235 A N 1.649 124.534 122.820 0.109 0.000 2.810 235 A HA 0.388 4.430 4.320 -0.463 0.000 0.247 235 A C 0.908 178.641 177.584 0.249 0.000 1.576 235 A CA 0.415 52.632 52.037 0.300 0.000 1.294 235 A CB -1.383 17.788 19.000 0.284 0.000 0.976 235 A HN 0.900 nan 8.150 nan 0.000 0.631 246 V N -1.204 118.565 119.914 -0.243 0.000 3.188 246 V HA 0.824 4.666 4.120 -0.463 0.000 0.305 246 V C -1.986 173.848 176.094 -0.433 0.000 1.232 246 V CA -1.505 60.672 62.300 -0.204 0.000 1.043 246 V CB 1.816 33.611 31.823 -0.048 0.000 1.068 246 V HN 1.011 nan 8.190 nan 0.000 0.439 247 Y N 2.638 122.959 120.300 0.034 0.000 2.721 247 Y HA 0.535 4.807 4.550 -0.463 0.000 0.328 247 Y C -1.411 174.537 175.900 0.081 0.000 1.003 247 Y CA -1.920 56.208 58.100 0.047 0.000 1.275 247 Y CB 1.705 40.188 38.460 0.039 0.000 1.097 247 Y HN 0.558 nan 8.280 nan 0.000 0.514 248 P HA -0.186 nan 4.420 nan 0.000 0.223 248 P C 0.395 177.807 177.300 0.188 0.000 1.144 248 P CA 0.615 63.793 63.100 0.130 0.000 0.783 248 P CB 0.551 32.292 31.700 0.069 0.000 0.771 249 L N 1.178 122.544 121.223 0.239 0.000 2.597 249 L HA 0.044 4.106 4.340 -0.463 0.000 0.271 249 L C 0.502 177.650 176.870 0.462 0.000 1.157 249 L CA 0.297 55.311 54.840 0.291 0.000 0.928 249 L CB -0.528 41.673 42.059 0.238 0.000 1.216 249 L HN -0.153 nan 8.230 nan 0.000 0.481 250 K N 6.413 127.015 120.400 0.338 0.000 2.126 250 K HA 0.240 4.282 4.320 -0.463 0.000 0.257 250 K C -1.569 175.147 176.600 0.193 0.000 1.007 250 K CA -1.359 55.080 56.287 0.253 0.000 0.928 250 K CB 0.221 32.791 32.500 0.116 0.000 1.013 250 K HN 0.338 nan 8.250 nan 0.000 0.473 251 P HA -0.230 nan 4.420 nan 0.000 0.218 251 P C 0.496 177.816 177.300 0.032 0.000 1.152 251 P CA 1.600 64.477 63.100 -0.371 0.000 0.857 251 P CB 0.135 31.527 31.700 -0.513 0.000 0.787 252 H N -1.983 117.086 119.070 -0.001 0.000 2.317 252 H HA -0.069 4.210 4.556 -0.463 0.000 0.304 252 H C 1.757 177.159 175.328 0.122 0.000 1.067 252 H CA 1.572 57.649 56.048 0.048 0.000 1.352 252 H CB -0.924 28.844 29.762 0.011 0.000 1.398 252 H HN 0.032 nan 8.280 nan 0.000 0.510 253 D N -0.540 120.024 120.400 0.273 0.000 2.309 253 D HA -0.139 4.224 4.640 -0.463 0.000 0.212 253 D C 1.675 178.163 176.300 0.313 0.000 0.968 253 D CA 0.427 54.549 54.000 0.203 0.000 0.882 253 D CB -0.137 40.770 40.800 0.179 0.000 0.918 253 D HN 0.181 nan 8.370 nan 0.000 0.503 254 F N 0.725 120.868 119.950 0.322 0.000 2.179 254 F HA 0.224 4.473 4.527 -0.463 0.000 0.292 254 F C 2.255 178.369 175.800 0.524 0.000 1.089 254 F CA 1.022 59.325 58.000 0.505 0.000 1.295 254 F CB -0.651 38.702 39.000 0.588 0.000 1.041 254 F HN -0.035 nan 8.300 nan 0.000 0.487 255 A N 0.013 123.251 122.820 0.697 0.000 2.019 255 A HA -0.112 3.931 4.320 -0.463 0.000 0.219 255 A C 2.130 179.842 177.584 0.213 0.000 1.164 255 A CA 1.793 54.118 52.037 0.481 0.000 0.644 255 A CB -1.571 17.580 19.000 0.251 0.000 0.805 255 A HN 0.361 nan 8.150 nan 0.000 0.449 256 V N -3.682 116.307 119.914 0.124 0.000 3.078 256 V HA -0.168 3.675 4.120 -0.463 0.000 0.265 256 V C 1.835 177.895 176.094 -0.056 0.000 1.122 256 V CA 2.015 64.302 62.300 -0.022 0.000 1.141 256 V CB -1.361 30.403 31.823 -0.099 0.000 0.735 256 V HN 0.643 nan 8.190 nan 0.000 0.498 257 H N -0.212 118.958 119.070 0.166 0.000 2.544 257 H HA 0.301 4.579 4.556 -0.463 0.000 0.269 257 H C 2.220 177.637 175.328 0.150 0.000 0.970 257 H CA 1.141 57.290 56.048 0.169 0.000 1.219 257 H CB 0.351 30.281 29.762 0.279 0.000 1.421 257 H HN 0.451 nan 8.280 nan 0.000 0.555 258 I N 0.988 121.605 120.570 0.079 0.000 2.087 258 I HA -0.338 3.555 4.170 -0.463 0.000 0.240 258 I C 1.937 178.031 176.117 -0.039 0.000 1.054 258 I CA 1.718 62.847 61.300 -0.285 0.000 1.311 258 I CB -0.293 37.364 38.000 -0.572 0.000 1.024 258 I HN 0.085 nan 8.210 nan 0.000 0.402 259 D N 0.615 121.003 120.400 -0.019 0.000 2.220 259 D HA -0.182 4.180 4.640 -0.463 0.000 0.198 259 D C 2.281 178.651 176.300 0.117 0.000 1.001 259 D CA 1.516 55.548 54.000 0.054 0.000 0.875 259 D CB -0.110 40.702 40.800 0.019 0.000 0.921 259 D HN 0.264 nan 8.370 nan 0.000 0.454 260 S N -0.756 114.987 115.700 0.072 0.000 2.338 260 S HA -0.147 4.045 4.470 -0.463 0.000 0.218 260 S C 1.775 176.360 174.600 -0.025 0.000 1.032 260 S CA 0.722 58.917 58.200 -0.010 0.000 0.999 260 S CB -0.493 62.647 63.200 -0.100 0.000 0.905 260 S HN 0.327 nan 8.310 nan 0.000 0.439 261 Y N 0.394 120.728 120.300 0.057 0.000 2.181 261 Y HA -0.181 4.091 4.550 -0.463 0.000 0.288 261 Y C 2.302 178.261 175.900 0.098 0.000 1.146 261 Y CA 1.398 59.511 58.100 0.021 0.000 1.164 261 Y CB -0.831 37.607 38.460 -0.037 0.000 0.982 261 Y HN 0.374 nan 8.280 nan 0.000 0.515 262 Y N 0.906 121.287 120.300 0.135 0.000 2.207 262 Y HA -0.301 3.971 4.550 -0.463 0.000 0.287 262 Y C 2.285 178.240 175.900 0.090 0.000 1.156 262 Y CA 1.830 59.982 58.100 0.087 0.000 1.182 262 Y CB -0.108 38.360 38.460 0.013 0.000 0.979 262 Y HN 0.056 nan 8.280 nan 0.000 0.521 263 E N 0.537 120.744 120.200 0.012 0.000 2.047 263 E HA -0.166 3.906 4.350 -0.463 0.000 0.191 263 E C 2.061 178.623 176.600 -0.063 0.000 0.987 263 E CA 1.657 58.014 56.400 -0.072 0.000 0.799 263 E CB -0.504 29.208 29.700 0.020 0.000 0.752 263 E HN 0.601 nan 8.360 nan 0.000 0.449 264 L N -1.410 119.842 121.223 0.048 0.000 2.265 264 L HA -0.020 4.043 4.340 -0.463 0.000 0.215 264 L C 1.354 178.287 176.870 0.105 0.000 1.117 264 L CA 0.934 55.842 54.840 0.112 0.000 0.782 264 L CB -0.234 42.006 42.059 0.301 0.000 0.914 264 L HN 0.453 nan 8.230 nan 0.000 0.441 265 G N -0.407 108.442 108.800 0.083 0.000 2.145 265 G HA2 -0.200 3.482 3.960 -0.463 0.000 0.145 265 G HA3 -0.200 3.482 3.960 -0.463 0.000 0.145 265 G C 0.034 175.056 174.900 0.204 0.000 1.017 265 G CA -0.081 45.050 45.100 0.051 0.000 0.682 265 G HN 0.056 nan 8.290 nan 0.000 0.504 266 V N 0.106 120.223 119.914 0.338 0.000 2.763 266 V HA 0.362 4.204 4.120 -0.463 0.000 0.306 266 V C 1.291 177.556 176.094 0.286 0.000 1.059 266 V CA 1.548 64.092 62.300 0.406 0.000 1.138 266 V CB 0.831 32.834 31.823 0.301 0.000 0.940 266 V HN 0.414 nan 8.190 nan 0.000 0.489 267 N N 4.279 123.154 118.700 0.291 0.000 2.482 267 N HA 0.371 4.833 4.740 -0.463 0.000 0.179 267 N C -0.375 175.240 175.510 0.176 0.000 1.039 267 N CA 0.335 53.537 53.050 0.253 0.000 0.884 267 N CB 0.331 39.025 38.487 0.344 0.000 1.113 267 N HN 0.627 nan 8.380 nan 0.000 0.440 268 I N 0.433 121.097 120.570 0.156 0.000 2.436 268 I HA 0.307 4.199 4.170 -0.463 0.000 0.289 268 I C -1.501 174.651 176.117 0.059 0.000 1.010 268 I CA -0.865 60.476 61.300 0.068 0.000 1.098 268 I CB 1.872 39.868 38.000 -0.006 0.000 1.266 268 I HN -0.085 nan 8.210 nan 0.000 0.434 269 F N 5.125 124.991 119.950 -0.140 0.000 2.520 269 F HA 0.884 5.133 4.527 -0.463 0.000 0.322 269 F C 0.106 175.702 175.800 -0.340 0.000 1.103 269 F CA -0.106 57.730 58.000 -0.274 0.000 0.926 269 F CB 1.891 40.715 39.000 -0.294 0.000 1.154 269 F HN 0.496 nan 8.300 nan 0.000 0.453 270 G N 2.003 110.085 108.800 -1.198 0.000 2.561 270 G HA2 0.544 4.226 3.960 -0.463 0.000 0.310 270 G HA3 0.544 4.226 3.960 -0.463 0.000 0.310 270 G C -1.533 172.796 174.900 -0.951 0.000 1.292 270 G CA -0.312 44.272 45.100 -0.861 0.000 0.811 270 G HN 1.036 nan 8.290 nan 0.000 0.482 271 G N -1.971 106.526 108.800 -0.505 0.000 2.630 271 G HA2 0.591 4.273 3.960 -0.463 0.000 0.296 271 G HA3 0.591 4.273 3.960 -0.463 0.000 0.296 271 G C -0.769 173.981 174.900 -0.251 0.000 1.285 271 G CA 0.078 44.970 45.100 -0.346 0.000 0.958 271 G HN 1.011 nan 8.290 nan 0.000 0.479 272 C N -1.101 118.091 119.300 -0.179 0.000 3.002 272 C HA 0.597 4.779 4.460 -0.463 0.000 0.298 272 C C 1.034 175.858 174.990 -0.277 0.000 3.043 272 C CA -0.442 58.455 59.018 -0.201 0.000 1.888 272 C CB 0.684 28.331 27.740 -0.156 0.000 3.007 272 C HN 0.829 nan 8.230 nan 0.000 0.425 273 C N 2.259 121.361 119.300 -0.330 0.000 2.409 273 C HA 0.428 4.610 4.460 -0.463 0.000 0.398 273 C C 1.484 176.055 174.990 -0.699 0.000 1.507 273 C CA 1.813 60.569 59.018 -0.437 0.000 1.460 273 C CB -1.393 26.096 27.740 -0.417 0.000 2.472 273 C HN 1.260 nan 8.230 nan 0.000 0.614 274 G N 3.090 111.637 108.800 -0.422 0.000 2.284 274 G HA2 -0.164 3.518 3.960 -0.463 0.000 0.201 274 G HA3 -0.164 3.518 3.960 -0.463 0.000 0.201 274 G C 0.109 174.860 174.900 -0.248 0.000 0.998 274 G CA 0.136 45.076 45.100 -0.267 0.000 0.651 274 G HN 0.919 nan 8.290 nan 0.000 0.489 275 T N 0.477 114.825 114.554 -0.344 0.000 2.882 275 T HA 0.646 4.718 4.350 -0.463 0.000 0.287 275 T C 0.445 174.984 174.700 -0.268 0.000 1.014 275 T CA 0.857 62.639 62.100 -0.531 0.000 1.049 275 T CB 1.937 70.545 68.868 -0.433 0.000 1.001 275 T HN 1.368 nan 8.240 nan 0.000 0.525 276 T N -1.745 112.740 114.554 -0.115 0.000 2.831 276 T HA 0.554 4.627 4.350 -0.463 0.000 0.287 276 T C -2.370 172.454 174.700 0.207 0.000 1.070 276 T CA -1.996 60.178 62.100 0.122 0.000 1.010 276 T CB 1.252 70.213 68.868 0.154 0.000 1.264 276 T HN 0.224 nan 8.240 nan 0.000 0.532 277 P HA -0.012 nan 4.420 nan 0.000 0.216 277 P C 1.082 178.365 177.300 -0.028 0.000 1.150 277 P CA 1.094 64.187 63.100 -0.011 0.000 0.837 277 P CB 0.028 31.593 31.700 -0.225 0.000 0.786 278 E N -1.484 118.689 120.200 -0.045 0.000 2.058 278 E HA -0.223 3.849 4.350 -0.463 0.000 0.194 278 E C 1.936 178.376 176.600 -0.267 0.000 0.997 278 E CA 1.381 57.703 56.400 -0.130 0.000 0.801 278 E CB -1.010 28.609 29.700 -0.134 0.000 0.746 278 E HN 0.446 nan 8.360 nan 0.000 0.450 279 H N -0.511 118.362 119.070 -0.330 0.000 2.352 279 H HA -0.094 4.184 4.556 -0.463 0.000 0.299 279 H C 2.012 176.567 175.328 -1.290 0.000 1.097 279 H CA 1.475 57.093 56.048 -0.717 0.000 1.311 279 H CB -0.337 29.044 29.762 -0.634 0.000 1.377 279 H HN -0.015 nan 8.280 nan 0.000 0.504 280 V N 0.823 120.404 119.914 -0.554 0.000 2.307 280 V HA -0.237 3.605 4.120 -0.463 0.000 0.245 280 V C 2.114 178.086 176.094 -0.202 0.000 1.045 280 V CA 1.760 63.878 62.300 -0.303 0.000 1.024 280 V CB -0.359 31.509 31.823 0.074 0.000 0.651 280 V HN 0.402 nan 8.190 nan 0.000 0.449 281 K N -0.235 120.065 120.400 -0.168 0.000 2.113 281 K HA -0.171 3.871 4.320 -0.463 0.000 0.208 281 K C 2.065 178.586 176.600 -0.133 0.000 1.047 281 K CA 1.451 57.673 56.287 -0.108 0.000 0.928 281 K CB -0.299 32.144 32.500 -0.096 0.000 0.716 281 K HN 0.366 nan 8.250 nan 0.000 0.446 282 L N -0.233 120.840 121.223 -0.250 0.000 2.240 282 L HA -0.094 3.968 4.340 -0.463 0.000 0.211 282 L C 1.987 178.823 176.870 -0.056 0.000 1.106 282 L CA 0.435 55.148 54.840 -0.212 0.000 0.793 282 L CB -0.195 41.675 42.059 -0.315 0.000 0.927 282 L HN 0.059 nan 8.230 nan 0.000 0.446 283 F N 0.242 120.167 119.950 -0.042 0.000 2.102 283 F HA -0.216 4.033 4.527 -0.463 0.000 0.298 283 F C 2.766 178.529 175.800 -0.062 0.000 1.105 283 F CA 1.275 59.254 58.000 -0.036 0.000 1.239 283 F CB -0.958 38.076 39.000 0.056 0.000 0.991 283 F HN -0.007 nan 8.300 nan 0.000 0.474 284 R N 0.829 121.424 120.500 0.158 0.000 2.120 284 R HA -0.147 3.915 4.340 -0.463 0.000 0.234 284 R C 2.117 178.424 176.300 0.011 0.000 1.123 284 R CA 1.474 57.613 56.100 0.065 0.000 0.975 284 R CB -0.351 29.978 30.300 0.049 0.000 0.866 284 R HN 0.252 nan 8.270 nan 0.000 0.446 285 K N -0.755 119.641 120.400 -0.006 0.000 2.062 285 K HA -0.030 4.012 4.320 -0.463 0.000 0.205 285 K C 1.641 178.213 176.600 -0.046 0.000 1.051 285 K CA 1.355 57.621 56.287 -0.035 0.000 0.941 285 K CB 0.169 32.633 32.500 -0.060 0.000 0.719 285 K HN 0.077 nan 8.250 nan 0.000 0.440 286 V N 1.440 121.330 119.914 -0.041 0.000 2.407 286 V HA -0.185 3.657 4.120 -0.463 0.000 0.245 286 V C 2.152 178.187 176.094 -0.098 0.000 1.041 286 V CA 1.154 63.417 62.300 -0.063 0.000 1.040 286 V CB -0.298 31.498 31.823 -0.045 0.000 0.671 286 V HN 0.307 nan 8.190 nan 0.000 0.455 287 L N 0.489 121.654 121.223 -0.096 0.000 1.982 287 L HA 0.367 4.429 4.340 -0.463 0.000 0.206 287 L C 1.537 178.332 176.870 -0.126 0.000 1.078 287 L CA 2.421 57.172 54.840 -0.149 0.000 0.749 287 L CB -1.074 40.909 42.059 -0.126 0.000 0.894 287 L HN 0.476 nan 8.230 nan 0.000 0.436 288 G N -0.681 108.077 108.800 -0.069 0.000 2.527 288 G HA2 -0.358 3.324 3.960 -0.463 0.000 0.268 288 G HA3 -0.358 3.324 3.960 -0.463 0.000 0.268 288 G C -0.253 174.614 174.900 -0.054 0.000 1.175 288 G CA 0.310 45.377 45.100 -0.055 0.000 0.962 288 G HN 0.625 nan 8.290 nan 0.000 0.560 289 N N 1.527 120.195 118.700 -0.053 0.000 2.501 289 N HA 0.635 5.098 4.740 -0.463 0.000 0.245 289 N C -0.086 175.392 175.510 -0.052 0.000 0.974 289 N CA -0.165 52.864 53.050 -0.036 0.000 0.941 289 N CB 1.135 39.612 38.487 -0.017 0.000 1.122 289 N HN 0.590 nan 8.380 nan 0.000 0.507 290 R N 1.122 121.594 120.500 -0.046 0.000 2.574 290 R HA 0.324 4.386 4.340 -0.463 0.000 0.288 290 R C -0.662 175.708 176.300 0.116 0.000 1.004 290 R CA -0.880 55.199 56.100 -0.036 0.000 0.895 290 R CB 2.426 32.538 30.300 -0.312 0.000 1.191 290 R HN 0.315 nan 8.270 nan 0.000 0.444 291 K N 3.160 123.659 120.400 0.165 0.000 2.298 291 K HA 0.254 4.296 4.320 -0.463 0.000 0.280 291 K C -2.248 174.510 176.600 0.264 0.000 1.032 291 K CA -1.634 54.758 56.287 0.175 0.000 0.958 291 K CB 0.748 33.322 32.500 0.123 0.000 0.978 291 K HN 0.167 nan 8.250 nan 0.000 0.472 292 P HA -0.086 nan 4.420 nan 0.000 0.264 292 P C -0.811 176.496 177.300 0.012 0.000 1.193 292 P CA 0.068 63.249 63.100 0.135 0.000 0.763 292 P CB 0.407 32.196 31.700 0.147 0.000 0.810 293 L N 3.970 125.086 121.223 -0.178 0.000 2.369 293 L HA 0.066 4.128 4.340 -0.463 0.000 0.279 293 L C 0.623 177.433 176.870 -0.099 0.000 1.108 293 L CA -0.403 54.317 54.840 -0.201 0.000 0.852 293 L CB 0.179 41.989 42.059 -0.414 0.000 1.169 293 L HN 0.330 nan 8.230 nan 0.000 0.452 294 Q N 5.354 125.121 119.800 -0.055 0.000 2.395 294 Q HA 0.129 4.192 4.340 -0.463 0.000 0.271 294 Q C -0.524 175.441 176.000 -0.058 0.000 1.026 294 Q CA 0.476 56.252 55.803 -0.044 0.000 0.900 294 Q CB 1.017 29.738 28.738 -0.029 0.000 1.266 294 Q HN 0.728 nan 8.270 nan 0.000 0.430 295 R N -0.237 120.226 120.500 -0.062 0.000 2.680 295 R HA 0.576 4.638 4.340 -0.463 0.000 0.269 295 R C -0.872 175.382 176.300 -0.078 0.000 1.026 295 R CA -0.895 55.163 56.100 -0.071 0.000 0.889 295 R CB 1.092 31.346 30.300 -0.077 0.000 1.241 295 R HN 0.190 nan 8.270 nan 0.000 0.463 296 K N 1.007 121.359 120.400 -0.081 0.000 3.336 296 K HA 0.483 4.525 4.320 -0.463 0.000 0.252 296 K C -0.914 175.623 176.600 -0.105 0.000 1.031 296 K CA -0.080 56.157 56.287 -0.082 0.000 1.690 296 K CB 0.338 32.795 32.500 -0.071 0.000 2.591 296 K HN 0.753 nan 8.250 nan 0.000 0.798 297 K N -0.722 119.611 120.400 -0.112 0.000 2.712 297 K HA 0.223 4.265 4.320 -0.463 0.000 0.274 297 K C -1.568 174.949 176.600 -0.139 0.000 1.025 297 K CA -0.797 55.401 56.287 -0.149 0.000 0.904 297 K CB 0.552 32.981 32.500 -0.118 0.000 1.392 297 K HN 0.119 nan 8.250 nan 0.000 0.392 298 K N 1.968 122.231 120.400 -0.228 0.000 2.436 298 K HA 0.105 4.147 4.320 -0.463 0.000 0.275 298 K C -0.394 176.213 176.600 0.012 0.000 0.999 298 K CA -0.133 56.071 56.287 -0.138 0.000 0.980 298 K CB 0.690 33.033 32.500 -0.262 0.000 0.919 298 K HN 0.436 nan 8.250 nan 0.000 0.484 299 R N 3.616 124.143 120.500 0.044 0.000 2.409 299 R HA 0.382 4.444 4.340 -0.463 0.000 0.313 299 R C -0.813 175.539 176.300 0.086 0.000 0.953 299 R CA -0.436 55.698 56.100 0.058 0.000 0.849 299 R CB 0.525 30.831 30.300 0.008 0.000 1.171 299 R HN 0.708 nan 8.270 nan 0.000 0.458 300 I N -0.149 120.483 120.570 0.103 0.000 2.828 300 I HA 0.562 4.455 4.170 -0.463 0.000 0.302 300 I C -1.393 174.778 176.117 0.090 0.000 1.101 300 I CA -1.162 60.205 61.300 0.111 0.000 1.031 300 I CB 2.081 40.154 38.000 0.120 0.000 1.231 300 I HN 0.455 nan 8.210 nan 0.000 0.427 301 F N 4.329 124.277 119.950 -0.003 0.000 2.371 301 F HA 0.830 5.079 4.527 -0.464 0.000 0.363 301 F C -0.190 175.639 175.800 0.048 0.000 1.122 301 F CA -0.236 57.740 58.000 -0.039 0.000 1.129 301 F CB 0.769 39.712 39.000 -0.094 0.000 1.173 301 F HN 0.820 nan 8.300 nan 0.000 0.489 302 A N 5.222 127.914 122.820 -0.213 0.000 2.589 302 A HA 0.704 4.746 4.320 -0.463 0.000 0.296 302 A C -1.501 176.010 177.584 -0.121 0.000 1.062 302 A CA -0.390 51.655 52.037 0.013 0.000 0.686 302 A CB 1.051 20.077 19.000 0.044 0.000 1.282 302 A HN 1.029 nan 8.150 nan 0.000 0.404 303 V N -0.505 119.435 119.914 0.044 0.000 3.096 303 V HA 1.013 4.855 4.120 -0.463 0.000 0.319 303 V C 0.119 176.245 176.094 0.053 0.000 1.103 303 V CA -0.022 62.287 62.300 0.014 0.000 1.016 303 V CB 1.337 33.203 31.823 0.071 0.000 1.090 303 V HN 2.024 nan 8.190 nan 0.000 0.449 304 S N 0.351 116.100 115.700 0.082 0.000 2.625 304 S HA 0.888 5.080 4.470 -0.463 0.000 0.271 304 S C -0.554 174.117 174.600 0.118 0.000 1.161 304 S CA -0.035 58.214 58.200 0.082 0.000 0.820 304 S CB 1.524 64.751 63.200 0.046 0.000 1.137 304 S HN 2.207 nan 8.310 nan 0.000 0.470 305 S N -0.620 115.091 115.700 0.018 0.000 2.740 305 S HA 0.738 4.931 4.470 -0.463 0.000 0.300 305 S C -2.614 171.900 174.600 -0.142 0.000 1.147 305 S CA -1.559 56.578 58.200 -0.104 0.000 0.871 305 S CB 0.852 63.997 63.200 -0.090 0.000 1.173 305 S HN 0.416 nan 8.310 nan 0.000 0.510 306 P HA -0.098 nan 4.420 nan 0.000 0.216 306 P C 1.312 178.580 177.300 -0.053 0.000 1.153 306 P CA 2.007 64.996 63.100 -0.185 0.000 0.858 306 P CB -0.027 31.440 31.700 -0.388 0.000 0.789 307 S N -4.172 111.491 115.700 -0.061 0.000 2.523 307 S HA 0.192 4.384 4.470 -0.463 0.000 0.217 307 S C 0.687 175.290 174.600 0.005 0.000 0.996 307 S CA -0.031 58.168 58.200 -0.001 0.000 0.921 307 S CB -0.063 63.143 63.200 0.009 0.000 0.829 307 S HN -0.144 nan 8.310 nan 0.000 0.495 308 K N 1.348 121.743 120.400 -0.007 0.000 2.397 308 K HA 0.528 4.570 4.320 -0.463 0.000 0.253 308 K C -1.778 174.831 176.600 0.015 0.000 0.932 308 K CA -0.570 55.720 56.287 0.006 0.000 0.795 308 K CB 2.173 34.676 32.500 0.005 0.000 1.159 308 K HN 0.253 nan 8.250 nan 0.000 0.424 309 L N 3.240 124.471 121.223 0.015 0.000 2.316 309 L HA 0.366 4.428 4.340 -0.463 0.000 0.280 309 L C -1.201 175.686 176.870 0.029 0.000 1.006 309 L CA -0.651 54.197 54.840 0.013 0.000 0.836 309 L CB 1.555 43.603 42.059 -0.017 0.000 1.221 309 L HN 0.281 nan 8.230 nan 0.000 0.418 310 V N 4.532 124.478 119.914 0.054 0.000 2.333 310 V HA 0.421 4.263 4.120 -0.463 0.000 0.274 310 V C 0.290 176.457 176.094 0.122 0.000 1.028 310 V CA -0.343 61.999 62.300 0.070 0.000 0.851 310 V CB 1.196 33.036 31.823 0.029 0.000 1.000 310 V HN 0.833 nan 8.190 nan 0.000 0.456 311 T N 5.489 120.130 114.554 0.145 0.000 2.845 311 T HA 0.422 4.494 4.350 -0.463 0.000 0.288 311 T C 0.147 174.937 174.700 0.151 0.000 0.980 311 T CA -0.061 62.161 62.100 0.204 0.000 1.071 311 T CB 0.605 69.569 68.868 0.161 0.000 0.941 311 T HN 0.386 nan 8.240 nan 0.000 0.487 312 F N 3.140 123.153 119.950 0.104 0.000 2.705 312 F HA 0.140 4.388 4.527 -0.465 0.000 0.355 312 F C 1.197 176.993 175.800 -0.007 0.000 1.172 312 F CA -0.586 57.401 58.000 -0.022 0.000 1.332 312 F CB -0.054 38.947 39.000 0.002 0.000 1.621 312 F HN 0.563 nan 8.300 nan 0.000 0.605 313 D N -1.151 119.331 120.400 0.137 0.000 2.440 313 D HA 0.026 4.388 4.640 -0.463 0.000 0.216 313 D C 0.156 176.572 176.300 0.193 0.000 1.150 313 D CA 0.076 54.173 54.000 0.163 0.000 0.832 313 D CB -0.233 40.670 40.800 0.172 0.000 0.992 313 D HN 0.394 nan 8.370 nan 0.000 0.502 314 H N -2.570 116.501 119.070 0.001 0.000 3.037 314 H HA 0.282 4.561 4.556 -0.462 0.000 0.336 314 H C -1.482 173.843 175.328 -0.004 0.000 1.323 314 H CA -1.177 54.881 56.048 0.018 0.000 1.159 314 H CB -0.057 29.707 29.762 0.002 0.000 1.882 314 H HN -0.140 nan 8.280 nan 0.000 0.535 315 F N 2.257 122.127 119.950 -0.133 0.000 2.590 315 F HA 0.257 4.505 4.527 -0.466 0.000 0.389 315 F C -0.436 175.171 175.800 -0.321 0.000 1.049 315 F CA 0.094 57.986 58.000 -0.180 0.000 1.199 315 F CB 0.287 39.258 39.000 -0.049 0.000 1.058 315 F HN 0.317 nan 8.300 nan 0.000 0.556 316 V N 7.667 126.944 119.914 -1.062 0.000 2.370 316 V HA 0.246 4.088 4.120 -0.463 0.000 0.279 316 V C -0.324 175.306 176.094 -0.774 0.000 1.029 316 V CA -0.868 60.907 62.300 -0.875 0.000 0.870 316 V CB 1.281 32.437 31.823 -1.112 0.000 0.984 316 V HN 0.514 nan 8.190 nan 0.000 0.451 317 V N 7.016 126.727 119.914 -0.338 0.000 2.385 317 V HA 0.384 4.226 4.120 -0.463 0.000 0.269 317 V C 0.080 176.115 176.094 -0.098 0.000 1.043 317 V CA -0.136 62.089 62.300 -0.125 0.000 0.906 317 V CB 1.211 33.069 31.823 0.058 0.000 0.995 317 V HN 0.659 nan 8.190 nan 0.000 0.467 318 I N 4.924 125.451 120.570 -0.072 0.000 2.337 318 I HA 0.369 4.261 4.170 -0.463 0.000 0.285 318 I C 1.167 177.279 176.117 -0.007 0.000 1.041 318 I CA -0.282 60.997 61.300 -0.034 0.000 1.199 318 I CB 1.222 39.207 38.000 -0.024 0.000 1.370 318 I HN 0.702 nan 8.210 nan 0.000 0.470 319 G N 4.493 113.292 108.800 -0.002 0.000 2.321 319 G HA2 0.010 3.692 3.960 -0.463 0.000 0.237 319 G HA3 0.010 3.692 3.960 -0.463 0.000 0.237 319 G C 0.714 175.610 174.900 -0.007 0.000 1.282 319 G CA -0.176 44.926 45.100 0.003 0.000 0.886 319 G HN 0.915 nan 8.290 nan 0.000 0.528 320 E N 1.243 121.440 120.200 -0.005 0.000 2.526 320 E HA 0.066 4.139 4.350 -0.463 0.000 0.208 320 E C 1.782 178.368 176.600 -0.023 0.000 0.997 320 E CA -0.488 55.901 56.400 -0.019 0.000 0.961 320 E CB 0.191 29.884 29.700 -0.012 0.000 1.030 320 E HN 0.539 nan 8.360 nan 0.000 0.483 321 R N 1.080 121.573 120.500 -0.012 0.000 2.127 321 R HA 0.019 4.081 4.340 -0.463 0.000 0.238 321 R C 1.023 177.313 176.300 -0.017 0.000 1.134 321 R CA 0.967 57.062 56.100 -0.008 0.000 0.975 321 R CB -0.405 29.898 30.300 0.004 0.000 0.865 321 R HN 0.273 nan 8.270 nan 0.000 0.447 322 I N 2.352 122.901 120.570 -0.035 0.000 2.426 322 I HA -0.009 3.883 4.170 -0.463 0.000 0.282 322 I C -0.001 176.058 176.117 -0.096 0.000 1.064 322 I CA 0.084 61.349 61.300 -0.059 0.000 2.047 322 I CB -0.700 37.251 38.000 -0.082 0.000 1.497 322 I HN 0.090 nan 8.210 nan 0.000 0.899 323 N N 3.576 122.243 118.700 -0.056 0.000 2.336 323 N HA 0.306 4.768 4.740 -0.463 0.000 0.290 323 N C -2.285 173.215 175.510 -0.017 0.000 1.058 323 N CA -1.554 51.458 53.050 -0.062 0.000 0.865 323 N CB 2.909 41.355 38.487 -0.069 0.000 1.581 323 N HN -0.161 nan 8.380 nan 0.000 0.480 324 P HA 0.063 nan 4.420 nan 0.000 0.223 324 P C -0.222 177.032 177.300 -0.076 0.000 1.151 324 P CA 0.459 63.580 63.100 0.034 0.000 0.787 324 P CB 0.093 31.837 31.700 0.073 0.000 0.788 325 A N 0.530 123.281 122.820 -0.115 0.000 2.573 325 A HA 0.325 4.367 4.320 -0.463 0.000 0.250 325 A C 1.666 179.212 177.584 -0.065 0.000 1.049 325 A CA 0.813 52.776 52.037 -0.123 0.000 0.767 325 A CB -1.459 17.470 19.000 -0.118 0.000 0.965 325 A HN 0.410 nan 8.150 nan 0.000 0.514 326 G N 2.596 111.360 108.800 -0.061 0.000 2.186 326 G HA2 -0.305 3.377 3.960 -0.463 0.000 0.266 326 G HA3 -0.305 3.377 3.960 -0.463 0.000 0.266 326 G C 0.422 175.329 174.900 0.011 0.000 0.982 326 G CA 0.867 45.959 45.100 -0.013 0.000 0.670 326 G HN 1.012 nan 8.290 nan 0.000 0.533 327 R N -0.249 120.263 120.500 0.020 0.000 2.748 327 R HA 0.332 4.394 4.340 -0.463 0.000 0.283 327 R C 1.279 177.654 176.300 0.124 0.000 1.507 327 R CA -0.210 55.928 56.100 0.063 0.000 1.666 327 R CB 0.597 30.935 30.300 0.063 0.000 1.237 327 R HN 0.249 nan 8.270 nan 0.000 0.633 328 K N 1.389 121.862 120.400 0.121 0.000 2.286 328 K HA -0.238 3.805 4.320 -0.463 0.000 0.203 328 K C 1.721 178.441 176.600 0.200 0.000 1.045 328 K CA 1.471 57.883 56.287 0.209 0.000 0.935 328 K CB 0.267 32.857 32.500 0.150 0.000 0.737 328 K HN -0.012 nan 8.250 nan 0.000 0.460 329 K N 1.054 121.532 120.400 0.130 0.000 1.984 329 K HA -0.150 3.892 4.320 -0.463 0.000 0.209 329 K C 1.894 178.557 176.600 0.105 0.000 1.046 329 K CA 1.344 57.688 56.287 0.094 0.000 0.934 329 K CB -0.569 31.972 32.500 0.069 0.000 0.717 329 K HN 0.154 nan 8.250 nan 0.000 0.438 330 L N 0.594 121.891 121.223 0.124 0.000 2.131 330 L HA -0.081 3.982 4.340 -0.463 0.000 0.210 330 L C 2.094 179.078 176.870 0.190 0.000 1.092 330 L CA 1.722 56.641 54.840 0.131 0.000 0.759 330 L CB -0.681 41.452 42.059 0.123 0.000 0.903 330 L HN 0.511 nan 8.230 nan 0.000 0.435 331 W N 0.258 121.565 121.300 0.012 0.000 2.358 331 W HA -0.276 4.125 4.660 -0.433 0.000 0.303 331 W C 2.129 178.647 176.519 -0.002 0.000 1.208 331 W CA 1.472 58.823 57.345 0.009 0.000 1.274 331 W CB -0.081 29.383 29.460 0.007 0.000 1.138 331 W HN 0.360 nan 8.180 nan 0.000 0.515 332 A N 0.792 123.554 122.820 -0.097 0.000 1.933 332 A HA -0.161 3.881 4.320 -0.463 0.000 0.218 332 A C 1.071 178.513 177.584 -0.237 0.000 1.175 332 A CA 1.314 53.210 52.037 -0.235 0.000 0.628 332 A CB -0.726 18.231 19.000 -0.072 0.000 0.814 332 A HN 0.209 nan 8.150 nan 0.000 0.444 336 K N 0.812 121.025 120.400 -0.312 0.000 2.098 336 K HA 0.199 4.241 4.320 -0.463 0.000 0.203 336 K C 1.159 177.647 176.600 -0.187 0.000 1.051 336 K CA 2.507 58.675 56.287 -0.199 0.000 0.957 336 K CB -0.068 32.355 32.500 -0.128 0.000 0.738 336 K HN 0.287 nan 8.250 nan 0.000 0.447 337 G N 0.325 108.981 108.800 -0.239 0.000 2.148 337 G HA2 -0.186 3.496 3.960 -0.463 0.000 0.120 337 G HA3 -0.186 3.496 3.960 -0.463 0.000 0.120 337 G C -0.977 174.061 174.900 0.230 0.000 1.034 337 G CA -0.202 44.824 45.100 -0.123 0.000 0.710 337 G HN 0.462 nan 8.290 nan 0.000 0.495 338 N N 0.716 119.495 118.700 0.133 0.000 2.468 338 N HA 0.208 4.670 4.740 -0.463 0.000 0.265 338 N C 1.037 176.723 175.510 0.293 0.000 1.199 338 N CA 0.706 53.860 53.050 0.173 0.000 0.928 338 N CB 0.851 39.391 38.487 0.088 0.000 1.059 338 N HN 0.553 nan 8.380 nan 0.000 0.467 339 E N 2.596 122.930 120.200 0.223 0.000 2.206 339 E HA -0.036 4.036 4.350 -0.463 0.000 0.195 339 E C 0.909 177.575 176.600 0.109 0.000 0.935 339 E CA 0.274 56.772 56.400 0.163 0.000 0.875 339 E CB 0.125 29.888 29.700 0.105 0.000 0.841 339 E HN 0.579 nan 8.360 nan 0.000 0.477 340 E N 1.440 121.695 120.200 0.093 0.000 2.108 340 E HA -0.234 3.839 4.350 -0.463 0.000 0.203 340 E C 1.903 178.542 176.600 0.064 0.000 1.022 340 E CA 1.067 57.507 56.400 0.066 0.000 0.823 340 E CB -0.235 29.500 29.700 0.058 0.000 0.744 340 E HN 0.258 nan 8.360 nan 0.000 0.456 341 I N -0.183 120.433 120.570 0.076 0.000 2.163 341 I HA -0.289 3.604 4.170 -0.463 0.000 0.243 341 I C 1.839 177.999 176.117 0.071 0.000 1.085 341 I CA 1.155 62.497 61.300 0.070 0.000 1.347 341 I CB -0.003 38.043 38.000 0.076 0.000 1.044 341 I HN -0.003 nan 8.210 nan 0.000 0.408 342 V N 1.554 121.524 119.914 0.094 0.000 2.343 342 V HA -0.304 3.539 4.120 -0.463 0.000 0.247 342 V C 2.360 178.485 176.094 0.052 0.000 1.051 342 V CA 2.099 64.447 62.300 0.081 0.000 1.036 342 V CB -0.518 31.373 31.823 0.114 0.000 0.654 342 V HN 0.416 nan 8.190 nan 0.000 0.451 343 I N -0.181 120.419 120.570 0.049 0.000 2.226 343 I HA -0.276 3.616 4.170 -0.463 0.000 0.245 343 I C 2.591 178.726 176.117 0.030 0.000 1.100 343 I CA 1.857 63.177 61.300 0.033 0.000 1.374 343 I CB -0.469 37.547 38.000 0.027 0.000 1.057 343 I HN 0.289 nan 8.210 nan 0.000 0.413 344 K N 0.920 121.340 120.400 0.034 0.000 2.026 344 K HA -0.217 3.825 4.320 -0.463 0.000 0.208 344 K C 2.081 178.698 176.600 0.028 0.000 1.048 344 K CA 1.446 57.751 56.287 0.030 0.000 0.929 344 K CB 0.018 32.538 32.500 0.033 0.000 0.713 344 K HN 0.141 nan 8.250 nan 0.000 0.439 345 E N 0.164 120.383 120.200 0.031 0.000 2.204 345 E HA -0.150 3.922 4.350 -0.463 0.000 0.195 345 E C 1.768 178.380 176.600 0.020 0.000 0.990 345 E CA 1.035 57.451 56.400 0.026 0.000 0.821 345 E CB -0.049 29.668 29.700 0.028 0.000 0.750 345 E HN 0.439 nan 8.360 nan 0.000 0.477 346 A N 1.363 124.195 122.820 0.021 0.000 1.872 346 A HA -0.150 3.892 4.320 -0.463 0.000 0.214 346 A C 2.072 179.667 177.584 0.019 0.000 1.187 346 A CA 1.305 53.353 52.037 0.018 0.000 0.614 346 A CB -0.234 18.779 19.000 0.021 0.000 0.826 346 A HN 0.100 nan 8.150 nan 0.000 0.442 347 K N -0.582 119.830 120.400 0.020 0.000 2.097 347 K HA -0.094 3.948 4.320 -0.463 0.000 0.206 347 K C 2.060 178.671 176.600 0.018 0.000 1.049 347 K CA 1.735 58.034 56.287 0.019 0.000 0.933 347 K CB -0.446 32.066 32.500 0.019 0.000 0.717 347 K HN 0.477 nan 8.250 nan 0.000 0.442 348 T N 1.732 116.298 114.554 0.019 0.000 2.746 348 T HA -0.176 3.897 4.350 -0.463 0.000 0.267 348 T C 1.874 176.585 174.700 0.018 0.000 1.039 348 T CA 1.316 63.427 62.100 0.018 0.000 1.142 348 T CB -0.157 68.723 68.868 0.019 0.000 0.866 348 T HN 0.312 nan 8.240 nan 0.000 0.444 349 Q N 0.237 120.048 119.800 0.018 0.000 2.079 349 Q HA -0.045 4.018 4.340 -0.463 0.000 0.200 349 Q C 2.596 178.607 176.000 0.019 0.000 0.974 349 Q CA 1.038 56.851 55.803 0.018 0.000 0.840 349 Q CB -0.373 28.374 28.738 0.015 0.000 0.898 349 Q HN 0.347 nan 8.270 nan 0.000 0.430 350 V N 1.394 121.319 119.914 0.018 0.000 2.358 350 V HA -0.240 3.602 4.120 -0.463 0.000 0.246 350 V C 1.752 177.858 176.094 0.019 0.000 1.047 350 V CA 1.904 64.215 62.300 0.018 0.000 1.035 350 V CB -0.446 31.387 31.823 0.017 0.000 0.658 350 V HN 0.356 nan 8.190 nan 0.000 0.452 351 E N -0.268 119.943 120.200 0.018 0.000 2.265 351 E HA -0.156 3.916 4.350 -0.463 0.000 0.196 351 E C 1.800 178.411 176.600 0.019 0.000 0.996 351 E CA 0.570 56.981 56.400 0.018 0.000 0.832 351 E CB -0.001 29.709 29.700 0.017 0.000 0.756 351 E HN 0.390 nan 8.360 nan 0.000 0.491 352 K N -0.846 119.567 120.400 0.021 0.000 2.404 352 K HA 0.123 4.165 4.320 -0.463 0.000 0.194 352 K C 1.084 177.702 176.600 0.030 0.000 1.023 352 K CA 0.694 56.996 56.287 0.024 0.000 1.094 352 K CB 1.389 33.903 32.500 0.023 0.000 0.841 352 K HN 0.255 nan 8.250 nan 0.000 0.523 353 G N 0.427 109.245 108.800 0.030 0.000 2.205 353 G HA2 -0.183 3.499 3.960 -0.463 0.000 0.180 353 G HA3 -0.183 3.499 3.960 -0.463 0.000 0.180 353 G C 0.156 175.080 174.900 0.040 0.000 1.004 353 G CA -0.133 44.991 45.100 0.039 0.000 0.670 353 G HN 0.384 nan 8.290 nan 0.000 0.496 354 A N 0.487 123.325 122.820 0.030 0.000 2.492 354 A HA 0.631 4.674 4.320 -0.463 0.000 0.254 354 A C 0.999 178.590 177.584 0.011 0.000 1.091 354 A CA 0.958 53.007 52.037 0.019 0.000 0.768 354 A CB 0.199 19.208 19.000 0.016 0.000 1.028 354 A HN 0.443 nan 8.150 nan 0.000 0.498 355 E N 1.374 121.571 120.200 -0.005 0.000 2.364 355 E HA 0.140 4.213 4.350 -0.463 0.000 0.196 355 E C -0.422 176.172 176.600 -0.011 0.000 0.990 355 E CA 0.408 56.804 56.400 -0.006 0.000 0.886 355 E CB 0.502 30.195 29.700 -0.012 0.000 0.866 355 E HN 0.495 nan 8.360 nan 0.000 0.493 356 V N 1.633 121.536 119.914 -0.019 0.000 2.876 356 V HA 0.360 4.202 4.120 -0.463 0.000 0.312 356 V C -0.702 175.393 176.094 0.002 0.000 1.085 356 V CA -0.761 61.540 62.300 0.001 0.000 0.945 356 V CB 2.345 34.172 31.823 0.008 0.000 1.017 356 V HN 0.057 nan 8.190 nan 0.000 0.428 357 L N 2.507 123.736 121.223 0.010 0.000 2.341 357 L HA 0.563 4.625 4.340 -0.463 0.000 0.278 357 L C -0.706 176.155 176.870 -0.015 0.000 1.005 357 L CA -0.468 54.372 54.840 0.000 0.000 0.818 357 L CB 1.983 44.047 42.059 0.009 0.000 1.259 357 L HN 0.649 nan 8.230 nan 0.000 0.418 358 D N 1.947 122.328 120.400 -0.032 0.000 2.255 358 D HA 0.496 4.859 4.640 -0.463 0.000 0.249 358 D C -1.096 175.153 176.300 -0.085 0.000 1.078 358 D CA -0.055 53.910 54.000 -0.057 0.000 0.896 358 D CB 1.653 42.417 40.800 -0.060 0.000 1.194 358 D HN 0.099 nan 8.370 nan 0.000 0.429 359 V N 3.605 123.449 119.914 -0.117 0.000 2.569 359 V HA 0.448 4.291 4.120 -0.463 0.000 0.301 359 V C -0.484 175.428 176.094 -0.302 0.000 1.044 359 V CA -0.922 61.245 62.300 -0.223 0.000 0.874 359 V CB 1.484 33.202 31.823 -0.175 0.000 1.002 359 V HN 0.644 nan 8.190 nan 0.000 0.424 360 N N 2.347 120.795 118.700 -0.421 0.000 2.262 360 N HA 0.662 5.124 4.740 -0.463 0.000 0.295 360 N C -0.777 174.452 175.510 -0.468 0.000 1.161 360 N CA -0.605 52.268 53.050 -0.295 0.000 0.767 360 N CB 1.913 40.321 38.487 -0.133 0.000 1.499 360 N HN 0.395 nan 8.380 nan 0.000 0.476 361 F N 1.180 121.202 119.950 0.120 0.000 2.764 361 F HA 0.434 4.683 4.527 -0.463 0.000 0.310 361 F C 1.534 177.483 175.800 0.249 0.000 1.124 361 F CA 0.129 58.257 58.000 0.213 0.000 1.252 361 F CB 0.383 39.514 39.000 0.217 0.000 1.010 361 F HN 0.739 nan 8.300 nan 0.000 0.518 362 G N 1.682 110.585 108.800 0.171 0.000 2.629 362 G HA2 -0.356 3.326 3.960 -0.463 0.000 0.313 362 G HA3 -0.356 3.326 3.960 -0.463 0.000 0.313 362 G C 0.257 175.164 174.900 0.013 0.000 1.217 362 G CA 0.060 45.123 45.100 -0.061 0.000 0.994 362 G HN 0.195 nan 8.290 nan 0.000 0.549 363 I N 2.578 123.126 120.570 -0.037 0.000 2.278 363 I HA 0.154 4.047 4.170 -0.463 0.000 0.300 363 I C 1.503 177.787 176.117 0.280 0.000 1.174 363 I CA 0.146 61.516 61.300 0.117 0.000 1.347 363 I CB 0.560 38.627 38.000 0.113 0.000 1.473 363 I HN 0.600 nan 8.210 nan 0.000 0.595 364 E N 2.201 122.522 120.200 0.201 0.000 2.233 364 E HA -0.201 3.871 4.350 -0.463 0.000 0.199 364 E C 1.883 178.547 176.600 0.107 0.000 1.004 364 E CA 1.320 57.819 56.400 0.165 0.000 0.819 364 E CB 0.049 29.819 29.700 0.118 0.000 0.738 364 E HN 0.611 nan 8.360 nan 0.000 0.478 365 S N 0.579 116.340 115.700 0.102 0.000 2.442 365 S HA -0.104 4.088 4.470 -0.463 0.000 0.236 365 S C 1.529 176.171 174.600 0.069 0.000 1.007 365 S CA 0.712 58.952 58.200 0.068 0.000 0.965 365 S CB 0.046 63.282 63.200 0.061 0.000 0.773 365 S HN 0.229 nan 8.310 nan 0.000 0.504 366 Q N 0.145 120.020 119.800 0.125 0.000 2.319 366 Q HA 0.259 4.322 4.340 -0.463 0.000 0.202 366 Q C -0.238 175.742 176.000 -0.034 0.000 0.896 366 Q CA 0.290 56.142 55.803 0.082 0.000 0.942 366 Q CB 0.305 29.172 28.738 0.215 0.000 1.083 366 Q HN 0.411 nan 8.270 nan 0.000 0.510 367 I N 0.859 121.421 120.570 -0.013 0.000 2.493 367 I HA 0.184 4.076 4.170 -0.463 0.000 0.298 367 I C 0.189 176.248 176.117 -0.096 0.000 0.998 367 I CA -1.254 59.983 61.300 -0.106 0.000 1.137 367 I CB 1.517 39.483 38.000 -0.056 0.000 1.310 367 I HN -0.131 nan 8.210 nan 0.000 0.445 368 D N 4.728 125.057 120.400 -0.119 0.000 2.382 368 D HA 0.070 4.432 4.640 -0.463 0.000 0.259 368 D C 1.129 177.423 176.300 -0.011 0.000 1.224 368 D CA 0.041 54.011 54.000 -0.049 0.000 0.894 368 D CB 1.373 42.155 40.800 -0.030 0.000 1.127 368 D HN 0.278 nan 8.370 nan 0.000 0.487 369 V N 5.984 125.879 119.914 -0.032 0.000 2.282 369 V HA -0.296 3.546 4.120 -0.463 0.000 0.249 369 V C 2.267 178.348 176.094 -0.021 0.000 1.057 369 V CA 2.401 64.671 62.300 -0.049 0.000 1.032 369 V CB -0.752 31.045 31.823 -0.044 0.000 0.645 369 V HN 0.715 nan 8.190 nan 0.000 0.447 370 R N -0.703 119.802 120.500 0.008 0.000 2.369 370 R HA -0.142 3.920 4.340 -0.463 0.000 0.200 370 R C 1.956 178.290 176.300 0.056 0.000 1.046 370 R CA 1.343 57.454 56.100 0.018 0.000 1.057 370 R CB -0.664 29.643 30.300 0.011 0.000 0.888 370 R HN 0.668 nan 8.270 nan 0.000 0.474 371 Y N 1.297 121.560 120.300 -0.061 0.000 2.314 371 Y HA -0.039 4.232 4.550 -0.464 0.000 0.294 371 Y C 2.224 178.105 175.900 -0.031 0.000 1.139 371 Y CA 0.868 58.950 58.100 -0.029 0.000 1.162 371 Y CB -0.053 38.384 38.460 -0.038 0.000 1.121 371 Y HN -0.083 nan 8.280 nan 0.000 0.529 372 V N -0.987 118.901 119.914 -0.042 0.000 2.594 372 V HA -0.192 3.650 4.120 -0.463 0.000 0.253 372 V C 1.790 177.821 176.094 -0.106 0.000 1.069 372 V CA 2.252 64.389 62.300 -0.272 0.000 1.082 372 V CB -0.747 30.620 31.823 -0.761 0.000 0.680 372 V HN 0.497 nan 8.190 nan 0.000 0.469 373 E N 1.311 121.466 120.200 -0.076 0.000 2.072 373 E HA -0.207 3.865 4.350 -0.463 0.000 0.191 373 E C 2.251 178.863 176.600 0.019 0.000 0.985 373 E CA 1.763 58.149 56.400 -0.024 0.000 0.801 373 E CB -0.071 29.622 29.700 -0.011 0.000 0.750 373 E HN 0.911 nan 8.360 nan 0.000 0.452 374 K N 0.179 120.579 120.400 -0.001 0.000 2.167 374 K HA -0.045 3.998 4.320 -0.463 0.000 0.203 374 K C 1.950 178.574 176.600 0.040 0.000 1.052 374 K CA 0.688 57.019 56.287 0.073 0.000 0.956 374 K CB -0.006 32.554 32.500 0.100 0.000 0.735 374 K HN -0.015 nan 8.250 nan 0.000 0.451 375 I N 2.087 122.611 120.570 -0.076 0.000 2.127 375 I HA -0.219 3.673 4.170 -0.463 0.000 0.241 375 I C 2.370 178.544 176.117 0.094 0.000 1.075 375 I CA 1.096 62.380 61.300 -0.027 0.000 1.334 375 I CB -0.838 37.171 38.000 0.015 0.000 1.040 375 I HN 0.004 nan 8.210 nan 0.000 0.405 376 V N 0.574 120.573 119.914 0.140 0.000 2.469 376 V HA -0.293 3.549 4.120 -0.463 0.000 0.251 376 V C 2.527 178.712 176.094 0.150 0.000 1.064 376 V CA 1.912 64.328 62.300 0.193 0.000 1.066 376 V CB -0.769 31.164 31.823 0.184 0.000 0.667 376 V HN 0.536 nan 8.190 nan 0.000 0.461 377 Q N -0.755 119.116 119.800 0.117 0.000 2.163 377 Q HA -0.127 3.935 4.340 -0.463 0.000 0.198 377 Q C 2.241 178.355 176.000 0.190 0.000 0.954 377 Q CA 1.670 57.559 55.803 0.143 0.000 0.851 377 Q CB 0.079 28.933 28.738 0.193 0.000 0.928 377 Q HN 0.657 nan 8.270 nan 0.000 0.459 378 T N 1.602 116.225 114.554 0.115 0.000 2.732 378 T HA -0.053 4.019 4.350 -0.463 0.000 0.261 378 T C 1.899 176.646 174.700 0.079 0.000 1.040 378 T CA 0.973 63.103 62.100 0.049 0.000 1.145 378 T CB -0.300 68.525 68.868 -0.071 0.000 0.866 378 T HN 0.202 nan 8.240 nan 0.000 0.427 379 L N 1.038 122.295 121.223 0.058 0.000 2.010 379 L HA -0.153 3.909 4.340 -0.463 0.000 0.219 379 L C -0.535 176.353 176.870 0.031 0.000 1.077 379 L CA 1.770 56.639 54.840 0.049 0.000 0.773 379 L CB -1.801 40.295 42.059 0.063 0.000 0.892 379 L HN 0.221 nan 8.230 nan 0.000 0.436 380 P HA -0.192 nan 4.420 nan 0.000 0.218 380 P C 1.002 178.172 177.300 -0.215 0.000 1.146 380 P CA 1.566 64.581 63.100 -0.142 0.000 0.813 380 P CB -0.012 31.493 31.700 -0.325 0.000 0.778 381 Y N -1.172 119.102 120.300 -0.043 0.000 2.262 381 Y HA -0.094 4.178 4.550 -0.463 0.000 0.295 381 Y C 2.334 178.212 175.900 -0.037 0.000 1.121 381 Y CA 0.681 58.756 58.100 -0.042 0.000 1.144 381 Y CB -0.919 37.505 38.460 -0.061 0.000 1.043 381 Y HN -0.224 nan 8.280 nan 0.000 0.528 382 V N -2.510 117.470 119.914 0.110 0.000 2.591 382 V HA -0.127 3.715 4.120 -0.463 0.000 0.249 382 V C 1.891 178.005 176.094 0.033 0.000 1.053 382 V CA 1.795 64.124 62.300 0.048 0.000 1.068 382 V CB -0.902 30.929 31.823 0.013 0.000 0.689 382 V HN 0.404 nan 8.190 nan 0.000 0.462 383 S N -0.245 115.471 115.700 0.027 0.000 2.503 383 S HA 0.073 4.265 4.470 -0.463 0.000 0.215 383 S C 1.055 175.662 174.600 0.013 0.000 1.003 383 S CA 0.639 58.851 58.200 0.020 0.000 0.910 383 S CB -0.586 62.626 63.200 0.020 0.000 0.790 383 S HN 0.641 nan 8.310 nan 0.000 0.514 384 N N -0.131 118.570 118.700 0.002 0.000 2.900 384 N HA -0.154 4.308 4.740 -0.463 0.000 0.240 384 N C -0.155 175.344 175.510 -0.019 0.000 0.953 384 N CA 1.137 54.178 53.050 -0.016 0.000 0.950 384 N CB -1.954 36.536 38.487 0.004 0.000 1.102 384 N HN 0.802 nan 8.380 nan 0.000 0.593 385 V N -4.078 115.835 119.914 -0.003 0.000 2.881 385 V HA 0.855 4.697 4.120 -0.463 0.000 0.316 385 V C -2.344 173.775 176.094 0.042 0.000 1.070 385 V CA -2.135 60.174 62.300 0.015 0.000 0.976 385 V CB 2.163 33.998 31.823 0.020 0.000 1.038 385 V HN -0.236 nan 8.190 nan 0.000 0.446 386 P HA 0.368 nan 4.420 nan 0.000 0.272 386 P C -0.857 176.521 177.300 0.129 0.000 1.254 386 P CA -0.157 63.035 63.100 0.152 0.000 0.795 386 P CB 0.345 32.119 31.700 0.123 0.000 1.022 387 L N -0.363 120.931 121.223 0.118 0.000 2.354 387 L HA 0.523 4.586 4.340 -0.463 0.000 0.264 387 L C 0.104 176.908 176.870 -0.109 0.000 1.008 387 L CA -0.714 54.130 54.840 0.008 0.000 0.819 387 L CB 2.115 44.216 42.059 0.071 0.000 1.339 387 L HN 0.231 nan 8.230 nan 0.000 0.420 388 S N 2.481 118.139 115.700 -0.069 0.000 2.520 388 S HA 0.507 4.699 4.470 -0.463 0.000 0.324 388 S C -0.543 174.003 174.600 -0.090 0.000 1.069 388 S CA -0.662 57.490 58.200 -0.081 0.000 1.121 388 S CB 0.098 63.267 63.200 -0.052 0.000 0.971 388 S HN 0.444 nan 8.310 nan 0.000 0.463 389 L N 4.474 125.647 121.223 -0.084 0.000 2.407 389 L HA 0.287 4.349 4.340 -0.463 0.000 0.282 389 L C 0.348 177.149 176.870 -0.115 0.000 1.110 389 L CA -0.327 54.509 54.840 -0.007 0.000 0.863 389 L CB 0.162 42.302 42.059 0.135 0.000 1.207 389 L HN 0.578 nan 8.230 nan 0.000 0.454 390 D N 5.738 126.084 120.400 -0.090 0.000 2.524 390 D HA 0.398 4.761 4.640 -0.463 0.000 0.222 390 D C -0.467 175.821 176.300 -0.020 0.000 1.142 390 D CA -0.046 53.866 54.000 -0.147 0.000 0.973 390 D CB 0.230 40.955 40.800 -0.124 0.000 1.025 390 D HN 0.309 nan 8.370 nan 0.000 0.519 391 I N 2.276 122.841 120.570 -0.008 0.000 2.499 391 I HA 0.152 4.044 4.170 -0.463 0.000 0.288 391 I C 1.172 177.394 176.117 0.175 0.000 1.048 391 I CA -0.541 60.864 61.300 0.176 0.000 1.062 391 I CB 2.417 40.607 38.000 0.316 0.000 1.238 391 I HN 0.039 nan 8.210 nan 0.000 0.426 392 Q N 2.799 122.676 119.800 0.128 0.000 2.200 392 Q HA 0.062 4.124 4.340 -0.463 0.000 0.197 392 Q C 0.814 176.886 176.000 0.120 0.000 0.953 392 Q CA 0.399 56.269 55.803 0.111 0.000 0.851 392 Q CB 0.194 28.962 28.738 0.051 0.000 0.938 392 Q HN 0.612 nan 8.270 nan 0.000 0.488 393 N N 1.286 120.045 118.700 0.097 0.000 2.429 393 N HA -0.070 4.392 4.740 -0.463 0.000 0.271 393 N C 1.004 176.550 175.510 0.060 0.000 1.272 393 N CA -0.432 52.657 53.050 0.065 0.000 0.921 393 N CB 0.958 39.475 38.487 0.051 0.000 1.128 393 N HN 0.011 nan 8.380 nan 0.000 0.481 394 V N 4.355 124.290 119.914 0.035 0.000 2.453 394 V HA -0.255 3.587 4.120 -0.463 0.000 0.252 394 V C 1.389 177.468 176.094 -0.025 0.000 1.068 394 V CA 2.024 64.322 62.300 -0.003 0.000 1.070 394 V CB -0.346 31.465 31.823 -0.020 0.000 0.664 394 V HN 0.777 nan 8.190 nan 0.000 0.461 395 D N -0.087 120.305 120.400 -0.014 0.000 2.078 395 D HA -0.146 4.216 4.640 -0.463 0.000 0.193 395 D C 2.111 178.388 176.300 -0.038 0.000 0.990 395 D CA 1.530 55.516 54.000 -0.025 0.000 0.827 395 D CB -0.366 40.425 40.800 -0.015 0.000 0.975 395 D HN 0.392 nan 8.370 nan 0.000 0.451 396 L N 1.542 122.751 121.223 -0.022 0.000 2.265 396 L HA -0.118 3.945 4.340 -0.463 0.000 0.215 396 L C 2.023 178.875 176.870 -0.029 0.000 1.117 396 L CA 1.448 56.267 54.840 -0.034 0.000 0.782 396 L CB -0.984 41.064 42.059 -0.019 0.000 0.914 396 L HN -0.004 nan 8.230 nan 0.000 0.441 397 T N -0.465 114.080 114.554 -0.015 0.000 2.737 397 T HA -0.216 3.856 4.350 -0.463 0.000 0.265 397 T C 1.718 176.324 174.700 -0.157 0.000 1.038 397 T CA 1.605 63.675 62.100 -0.050 0.000 1.144 397 T CB 0.033 68.828 68.868 -0.121 0.000 0.866 397 T HN 0.405 nan 8.240 nan 0.000 0.434 398 E N 0.609 120.714 120.200 -0.158 0.000 2.110 398 E HA -0.162 3.911 4.350 -0.463 0.000 0.193 398 E C 2.480 178.873 176.600 -0.346 0.000 0.988 398 E CA 0.729 56.996 56.400 -0.221 0.000 0.804 398 E CB 0.128 29.766 29.700 -0.102 0.000 0.745 398 E HN 0.138 nan 8.360 nan 0.000 0.458 399 R N 0.113 120.480 120.500 -0.222 0.000 2.083 399 R HA -0.135 3.927 4.340 -0.463 0.000 0.237 399 R C 2.276 178.434 176.300 -0.237 0.000 1.137 399 R CA 1.332 57.304 56.100 -0.215 0.000 0.951 399 R CB -0.946 29.277 30.300 -0.128 0.000 0.851 399 R HN 0.254 nan 8.270 nan 0.000 0.434 400 A N 1.338 124.062 122.820 -0.160 0.000 1.902 400 A HA -0.100 3.942 4.320 -0.463 0.000 0.217 400 A C 2.263 179.759 177.584 -0.148 0.000 1.181 400 A CA 0.944 52.926 52.037 -0.092 0.000 0.623 400 A CB -0.410 18.602 19.000 0.020 0.000 0.818 400 A HN 0.093 nan 8.150 nan 0.000 0.443 401 L N 0.414 121.494 121.223 -0.238 0.000 2.046 401 L HA -0.183 3.879 4.340 -0.463 0.000 0.208 401 L C 2.832 179.440 176.870 -0.436 0.000 1.077 401 L CA 2.423 57.104 54.840 -0.266 0.000 0.747 401 L CB -1.169 40.745 42.059 -0.242 0.000 0.896 401 L HN 0.689 nan 8.230 nan 0.000 0.432 402 R N 0.024 120.027 120.500 -0.828 0.000 2.115 402 R HA 0.004 4.066 4.340 -0.463 0.000 0.226 402 R C 1.720 177.360 176.300 -1.099 0.000 1.100 402 R CA 1.226 56.755 56.100 -0.952 0.000 0.980 402 R CB -0.395 29.279 30.300 -1.044 0.000 0.875 402 R HN 0.180 nan 8.270 nan 0.000 0.445 403 A N 0.460 122.757 122.820 -0.871 0.000 2.307 403 A HA 0.060 4.103 4.320 -0.463 0.000 0.218 403 A C -0.174 177.190 177.584 -0.367 0.000 1.228 403 A CA -0.479 51.028 52.037 -0.883 0.000 0.857 403 A CB -0.275 18.496 19.000 -0.381 0.000 0.897 403 A HN 0.465 nan 8.150 nan 0.000 0.495 404 Y N 2.341 122.435 120.300 -0.344 0.000 2.365 404 Y HA 0.359 4.633 4.550 -0.461 0.000 0.340 404 Y C -2.232 173.595 175.900 -0.121 0.000 1.016 404 Y CA -2.575 55.428 58.100 -0.162 0.000 1.196 404 Y CB 1.011 39.398 38.460 -0.122 0.000 1.167 404 Y HN 0.097 nan 8.280 nan 0.000 0.509 405 P HA 0.271 nan 4.420 nan 0.000 0.263 405 P C 0.087 177.016 177.300 -0.618 0.000 1.601 405 P CA 0.912 63.708 63.100 -0.507 0.000 1.161 405 P CB 0.036 31.526 31.700 -0.351 0.000 1.730 406 G N 2.404 111.040 108.800 -0.272 0.000 2.316 406 G HA2 -0.075 3.607 3.960 -0.463 0.000 0.349 406 G HA3 -0.075 3.607 3.960 -0.463 0.000 0.349 406 G C -1.502 173.509 174.900 0.185 0.000 1.274 406 G CA -1.054 44.017 45.100 -0.049 0.000 1.018 406 G HN 0.577 nan 8.290 nan 0.000 0.486 407 R N 0.518 121.116 120.500 0.163 0.000 2.215 407 R HA 0.604 4.667 4.340 -0.463 0.000 0.337 407 R C 0.946 177.276 176.300 0.051 0.000 1.010 407 R CA 0.298 56.438 56.100 0.065 0.000 0.871 407 R CB 0.526 30.794 30.300 -0.054 0.000 1.134 407 R HN 0.988 nan 8.270 nan 0.000 0.477 408 S N 3.663 119.280 115.700 -0.139 0.000 2.719 408 S HA 0.455 4.647 4.470 -0.463 0.000 0.285 408 S C -0.519 173.959 174.600 -0.202 0.000 1.137 408 S CA -0.903 57.051 58.200 -0.410 0.000 1.012 408 S CB 1.227 63.794 63.200 -1.054 0.000 1.134 408 S HN 0.445 nan 8.310 nan 0.000 0.544 409 L N 1.078 122.202 121.223 -0.165 0.000 2.349 409 L HA 0.624 4.686 4.340 -0.463 0.000 0.278 409 L C -1.279 175.589 176.870 -0.003 0.000 0.996 409 L CA -0.825 53.983 54.840 -0.054 0.000 0.825 409 L CB 1.095 43.143 42.059 -0.019 0.000 1.243 409 L HN 0.741 nan 8.230 nan 0.000 0.412 410 F N 5.233 125.133 119.950 -0.084 0.000 2.420 410 F HA 0.404 4.658 4.527 -0.456 0.000 0.352 410 F C 0.430 176.205 175.800 -0.041 0.000 1.108 410 F CA -0.321 57.640 58.000 -0.065 0.000 1.162 410 F CB 0.488 39.461 39.000 -0.046 0.000 1.118 410 F HN 0.614 nan 8.300 nan 0.000 0.510 411 N N 4.392 122.635 118.700 -0.761 0.000 2.442 411 N HA 0.170 4.633 4.740 -0.463 0.000 0.265 411 N C -0.917 174.186 175.510 -0.677 0.000 1.138 411 N CA 0.866 53.574 53.050 -0.570 0.000 0.956 411 N CB 0.373 38.627 38.487 -0.388 0.000 1.067 411 N HN 0.817 nan 8.380 nan 0.000 0.474 412 S N 1.341 116.847 115.700 -0.323 0.000 3.336 412 S HA -0.009 4.184 4.470 -0.463 0.000 0.857 412 S C -0.612 173.936 174.600 -0.087 0.000 1.137 412 S CA -0.080 58.012 58.200 -0.180 0.000 1.047 412 S CB -1.543 61.567 63.200 -0.151 0.000 0.728 412 S HN 1.248 nan 8.310 nan 0.000 0.266 413 A N 2.882 125.699 122.820 -0.005 0.000 2.579 413 A HA 0.603 4.645 4.320 -0.463 0.000 0.288 413 A C -0.106 177.480 177.584 0.003 0.000 1.079 413 A CA -0.859 51.204 52.037 0.043 0.000 0.889 413 A CB 0.760 19.813 19.000 0.088 0.000 1.439 413 A HN 0.865 nan 8.150 nan 0.000 0.399 414 K N 0.432 120.824 120.400 -0.013 0.000 2.286 414 K HA 0.279 4.322 4.320 -0.463 0.000 0.256 414 K C 0.368 176.917 176.600 -0.085 0.000 0.999 414 K CA -0.236 56.023 56.287 -0.048 0.000 0.908 414 K CB 0.697 33.166 32.500 -0.052 0.000 0.981 414 K HN 0.385 nan 8.250 nan 0.000 0.500 415 V N 2.202 122.006 119.914 -0.182 0.000 1.935 415 V HA -0.033 3.809 4.120 -0.463 0.000 0.262 415 V C -0.304 175.669 176.094 -0.201 0.000 1.726 415 V CA 0.318 62.484 62.300 -0.223 0.000 1.656 415 V CB -1.332 30.233 31.823 -0.430 0.000 1.532 415 V HN 0.640 nan 8.190 nan 0.000 0.509 416 D N 0.963 121.298 120.400 -0.109 0.000 2.462 416 D HA 0.241 4.603 4.640 -0.463 0.000 0.245 416 D C 1.243 177.518 176.300 -0.042 0.000 1.122 416 D CA -0.472 53.485 54.000 -0.072 0.000 0.864 416 D CB 1.220 41.988 40.800 -0.055 0.000 1.098 416 D HN 0.147 nan 8.370 nan 0.000 0.541 417 E N 2.575 122.759 120.200 -0.027 0.000 2.132 417 E HA -0.309 3.763 4.350 -0.463 0.000 0.218 417 E C 1.103 177.700 176.600 -0.005 0.000 1.058 417 E CA 1.762 58.162 56.400 0.000 0.000 0.882 417 E CB 0.180 29.883 29.700 0.006 0.000 0.774 417 E HN 0.724 nan 8.360 nan 0.000 0.467 418 E N 0.151 120.341 120.200 -0.017 0.000 2.028 418 E HA -0.165 3.907 4.350 -0.463 0.000 0.191 418 E C 2.226 178.798 176.600 -0.047 0.000 0.988 418 E CA 0.702 57.085 56.400 -0.028 0.000 0.799 418 E CB -0.200 29.487 29.700 -0.022 0.000 0.755 418 E HN 0.327 nan 8.360 nan 0.000 0.447 419 E N 1.007 121.184 120.200 -0.040 0.000 2.118 419 E HA -0.201 3.871 4.350 -0.463 0.000 0.195 419 E C 2.171 178.734 176.600 -0.063 0.000 0.992 419 E CA 0.675 57.051 56.400 -0.041 0.000 0.804 419 E CB 0.044 29.731 29.700 -0.022 0.000 0.741 419 E HN 0.206 nan 8.360 nan 0.000 0.458 420 L N 0.759 121.941 121.223 -0.068 0.000 2.005 420 L HA -0.084 3.979 4.340 -0.463 0.000 0.207 420 L C 1.940 178.688 176.870 -0.204 0.000 1.072 420 L CA 0.726 55.506 54.840 -0.101 0.000 0.744 420 L CB -0.408 41.620 42.059 -0.051 0.000 0.895 420 L HN 0.221 nan 8.230 nan 0.000 0.433 424 I N 2.000 122.294 120.570 -0.460 0.000 2.179 424 I HA -0.287 3.605 4.170 -0.463 0.000 0.242 424 I C 1.534 177.271 176.117 -0.633 0.000 1.088 424 I CA 1.262 62.077 61.300 -0.807 0.000 1.357 424 I CB -0.263 37.209 38.000 -0.880 0.000 1.051 424 I HN 0.264 nan 8.210 nan 0.000 0.409 425 N N 0.930 119.366 118.700 -0.440 0.000 2.166 425 N HA -0.130 4.332 4.740 -0.463 0.000 0.186 425 N C 2.027 177.381 175.510 -0.260 0.000 1.019 425 N CA 1.184 54.046 53.050 -0.313 0.000 0.856 425 N CB -0.298 38.035 38.487 -0.257 0.000 0.993 425 N HN 0.342 nan 8.380 nan 0.000 0.426 426 L N 0.922 122.001 121.223 -0.241 0.000 2.042 426 L HA -0.151 3.911 4.340 -0.463 0.000 0.210 426 L C 2.193 178.992 176.870 -0.118 0.000 1.076 426 L CA 1.034 55.781 54.840 -0.156 0.000 0.749 426 L CB -0.339 41.614 42.059 -0.177 0.000 0.893 426 L HN 0.139 nan 8.230 nan 0.000 0.432 427 L N -0.927 120.200 121.223 -0.161 0.000 2.217 427 L HA -0.161 3.901 4.340 -0.463 0.000 0.211 427 L C 2.409 179.281 176.870 0.003 0.000 1.107 427 L CA 0.923 55.740 54.840 -0.038 0.000 0.783 427 L CB -0.383 41.712 42.059 0.060 0.000 0.919 427 L HN 0.172 nan 8.230 nan 0.000 0.442 428 K N 0.157 120.512 120.400 -0.075 0.000 2.288 428 K HA -0.166 3.876 4.320 -0.463 0.000 0.201 428 K C 2.052 178.580 176.600 -0.119 0.000 1.048 428 K CA 0.882 57.151 56.287 -0.029 0.000 0.956 428 K CB 0.103 32.559 32.500 -0.074 0.000 0.746 428 K HN 0.214 nan 8.250 nan 0.000 0.461 429 K N -0.245 120.005 120.400 -0.250 0.000 2.214 429 K HA -0.019 4.023 4.320 -0.463 0.000 0.201 429 K C 0.929 177.241 176.600 -0.479 0.000 1.049 429 K CA 0.671 56.698 56.287 -0.434 0.000 0.978 429 K CB 0.295 32.372 32.500 -0.706 0.000 0.842 429 K HN 0.019 nan 8.250 nan 0.000 0.474 430 Y N 0.294 120.546 120.300 -0.080 0.000 2.458 430 Y HA 0.325 4.597 4.550 -0.463 0.000 0.256 430 Y C 0.687 176.527 175.900 -0.100 0.000 1.159 430 Y CA 0.131 58.174 58.100 -0.096 0.000 1.261 430 Y CB 0.819 39.205 38.460 -0.122 0.000 1.119 430 Y HN 0.264 nan 8.280 nan 0.000 0.524 431 G N -0.163 108.649 108.800 0.020 0.000 2.787 431 G HA2 0.360 4.042 3.960 -0.463 0.000 0.685 431 G HA3 0.360 4.042 3.960 -0.463 0.000 0.685 431 G C -0.049 174.852 174.900 0.002 0.000 1.437 431 G CA -0.250 44.843 45.100 -0.012 0.000 0.872 431 G HN 1.102 nan 8.290 nan 0.000 0.566 432 G N -1.450 107.329 108.800 -0.034 0.000 2.355 432 G HA2 0.631 4.313 3.960 -0.463 0.000 0.619 432 G HA3 0.631 4.313 3.960 -0.463 0.000 0.619 432 G C -0.157 174.707 174.900 -0.059 0.000 1.337 432 G CA 0.512 45.580 45.100 -0.053 0.000 0.993 432 G HN 2.827 nan 8.290 nan 0.000 0.599 433 T N -2.193 112.310 114.554 -0.085 0.000 2.942 433 T HA 0.798 4.870 4.350 -0.463 0.000 0.289 433 T C -0.673 174.082 174.700 0.092 0.000 1.044 433 T CA -0.715 61.328 62.100 -0.095 0.000 1.023 433 T CB 2.197 70.894 68.868 -0.285 0.000 1.123 433 T HN 1.702 nan 8.240 nan 0.000 0.512 434 L N 1.325 122.640 121.223 0.154 0.000 2.385 434 L HA 0.608 4.671 4.340 -0.463 0.000 0.273 434 L C -1.202 175.703 176.870 0.058 0.000 0.990 434 L CA -1.140 53.814 54.840 0.191 0.000 0.821 434 L CB 1.489 43.736 42.059 0.314 0.000 1.279 434 L HN 0.656 nan 8.230 nan 0.000 0.412 435 I N 6.090 126.666 120.570 0.009 0.000 2.337 435 I HA 0.211 4.104 4.170 -0.463 0.000 0.291 435 I C -0.316 175.760 176.117 -0.068 0.000 1.046 435 I CA -0.287 60.975 61.300 -0.064 0.000 1.324 435 I CB 1.294 39.245 38.000 -0.082 0.000 1.409 435 I HN 0.277 nan 8.210 nan 0.000 0.494 436 V N 7.945 127.773 119.914 -0.143 0.000 2.320 436 V HA 0.152 3.994 4.120 -0.463 0.000 0.265 436 V C 0.156 176.275 176.094 0.041 0.000 1.048 436 V CA -0.693 61.548 62.300 -0.099 0.000 0.865 436 V CB 1.455 33.116 31.823 -0.270 0.000 1.043 436 V HN 0.416 nan 8.190 nan 0.000 0.474 437 L N 7.320 128.570 121.223 0.046 0.000 2.407 437 L HA 0.348 4.410 4.340 -0.463 0.000 0.282 437 L C 0.211 177.152 176.870 0.117 0.000 1.110 437 L CA 0.660 55.550 54.840 0.084 0.000 0.863 437 L CB 0.056 42.133 42.059 0.031 0.000 1.207 437 L HN 0.454 nan 8.230 nan 0.000 0.454 441 K N 0.511 120.977 120.400 0.109 0.000 2.034 441 K HA -0.065 3.977 4.320 -0.463 0.000 0.214 441 K C 0.092 176.747 176.600 0.091 0.000 1.051 441 K CA 1.893 58.234 56.287 0.089 0.000 0.931 441 K CB -0.298 32.257 32.500 0.093 0.000 0.715 441 K HN 0.420 nan 8.250 nan 0.000 0.446 442 D N -2.059 118.422 120.400 0.135 0.000 2.547 442 D HA 0.199 4.561 4.640 -0.463 0.000 0.231 442 D C -1.451 174.917 176.300 0.114 0.000 1.099 442 D CA -0.556 53.497 54.000 0.088 0.000 0.901 442 D CB 1.992 42.819 40.800 0.044 0.000 1.478 442 D HN -0.311 nan 8.370 nan 0.000 0.471 443 V N 3.707 123.661 119.914 0.068 0.000 2.387 443 V HA 0.295 4.137 4.120 -0.463 0.000 0.260 443 V C -1.986 174.120 176.094 0.020 0.000 1.054 443 V CA -1.081 61.259 62.300 0.066 0.000 0.967 443 V CB 0.418 32.265 31.823 0.041 0.000 1.036 443 V HN 0.502 nan 8.190 nan 0.000 0.481 444 P HA 0.259 nan 4.420 nan 0.000 0.271 444 P C -0.053 177.229 177.300 -0.030 0.000 1.216 444 P CA -0.304 62.741 63.100 -0.091 0.000 0.771 444 P CB 1.102 32.662 31.700 -0.233 0.000 0.864 445 K N 0.557 120.938 120.400 -0.033 0.000 2.190 445 K HA 0.095 4.137 4.320 -0.463 0.000 0.202 445 K C 1.048 177.654 176.600 0.011 0.000 1.045 445 K CA 0.386 56.671 56.287 -0.002 0.000 0.976 445 K CB -0.637 31.860 32.500 -0.004 0.000 0.849 445 K HN 0.365 nan 8.250 nan 0.000 0.468 446 S N 0.098 115.790 115.700 -0.014 0.000 2.569 446 S HA -0.032 4.160 4.470 -0.463 0.000 0.274 446 S C 0.944 175.566 174.600 0.036 0.000 1.353 446 S CA -0.497 57.706 58.200 0.006 0.000 1.023 446 S CB 0.102 63.277 63.200 -0.042 0.000 0.876 446 S HN 0.249 nan 8.310 nan 0.000 0.540 447 F N 2.940 122.849 119.950 -0.069 0.000 2.128 447 F HA 0.129 4.376 4.527 -0.466 0.000 0.295 447 F C 1.873 177.596 175.800 -0.129 0.000 1.100 447 F CA 1.784 59.733 58.000 -0.084 0.000 1.260 447 F CB -0.988 37.960 39.000 -0.087 0.000 1.009 447 F HN 0.698 nan 8.300 nan 0.000 0.476 448 E N 0.650 120.543 120.200 -0.511 0.000 2.267 448 E HA -0.174 3.898 4.350 -0.463 0.000 0.197 448 E C 1.970 178.318 176.600 -0.420 0.000 0.998 448 E CA 1.510 57.541 56.400 -0.616 0.000 0.830 448 E CB -0.333 29.170 29.700 -0.327 0.000 0.751 448 E HN 0.626 nan 8.360 nan 0.000 0.491 449 E N 0.058 120.078 120.200 -0.300 0.000 2.076 449 E HA -0.031 4.041 4.350 -0.463 0.000 0.190 449 E C 1.977 178.395 176.600 -0.304 0.000 0.979 449 E CA 0.486 56.709 56.400 -0.295 0.000 0.807 449 E CB 0.012 29.557 29.700 -0.257 0.000 0.761 449 E HN 0.153 nan 8.360 nan 0.000 0.454 450 R N 0.988 121.370 120.500 -0.198 0.000 2.148 450 R HA -0.072 3.991 4.340 -0.463 0.000 0.227 450 R C 2.259 178.540 176.300 -0.030 0.000 1.103 450 R CA 0.912 56.992 56.100 -0.035 0.000 0.983 450 R CB -0.096 30.238 30.300 0.057 0.000 0.874 450 R HN -0.015 nan 8.270 nan 0.000 0.451 451 K N 1.681 121.916 120.400 -0.276 0.000 2.057 451 K HA -0.191 3.851 4.320 -0.463 0.000 0.206 451 K C 2.006 178.568 176.600 -0.063 0.000 1.050 451 K CA 1.776 57.878 56.287 -0.308 0.000 0.935 451 K CB 0.126 32.127 32.500 -0.830 0.000 0.715 451 K HN 0.324 nan 8.250 nan 0.000 0.439 452 E N -0.767 119.369 120.200 -0.107 0.000 2.107 452 E HA -0.212 3.860 4.350 -0.463 0.000 0.191 452 E C 1.758 178.444 176.600 0.143 0.000 0.982 452 E CA 0.949 57.339 56.400 -0.017 0.000 0.809 452 E CB -0.566 29.086 29.700 -0.081 0.000 0.756 452 E HN 0.485 nan 8.360 nan 0.000 0.459 453 Y N -0.533 119.765 120.300 -0.003 0.000 2.352 453 Y HA -0.165 4.104 4.550 -0.468 0.000 0.292 453 Y C 2.036 177.966 175.900 0.052 0.000 1.136 453 Y CA 0.452 58.569 58.100 0.028 0.000 1.227 453 Y CB 0.028 38.516 38.460 0.046 0.000 0.991 453 Y HN 0.131 nan 8.280 nan 0.000 0.545 454 F N 1.329 121.313 119.950 0.056 0.000 2.163 454 F HA -0.157 4.091 4.527 -0.465 0.000 0.297 454 F C 2.011 177.752 175.800 -0.098 0.000 1.094 454 F CA 1.540 59.464 58.000 -0.126 0.000 1.290 454 F CB -0.210 38.677 39.000 -0.188 0.000 1.017 454 F HN -0.126 nan 8.300 nan 0.000 0.483 455 E N 0.656 120.828 120.200 -0.046 0.000 2.077 455 E HA -0.197 3.875 4.350 -0.463 0.000 0.193 455 E C 2.216 178.747 176.600 -0.115 0.000 0.989 455 E CA 1.406 57.739 56.400 -0.113 0.000 0.800 455 E CB -0.309 29.402 29.700 0.018 0.000 0.746 455 E HN 0.409 nan 8.360 nan 0.000 0.452 456 K N 0.089 120.471 120.400 -0.030 0.000 1.991 456 K HA -0.175 3.867 4.320 -0.463 0.000 0.212 456 K C 2.098 178.665 176.600 -0.055 0.000 1.049 456 K CA 1.580 57.856 56.287 -0.017 0.000 0.932 456 K CB -0.310 32.213 32.500 0.037 0.000 0.717 456 K HN 0.125 nan 8.250 nan 0.000 0.441 457 A N 1.791 124.576 122.820 -0.058 0.000 1.917 457 A HA -0.204 3.838 4.320 -0.463 0.000 0.219 457 A C 2.232 179.787 177.584 -0.049 0.000 1.182 457 A CA 1.747 53.772 52.037 -0.020 0.000 0.633 457 A CB -0.821 18.236 19.000 0.095 0.000 0.819 457 A HN 0.511 nan 8.150 nan 0.000 0.448 458 L N -0.727 120.368 121.223 -0.213 0.000 2.012 458 L HA -0.241 3.822 4.340 -0.463 0.000 0.210 458 L C 2.567 179.382 176.870 -0.093 0.000 1.073 458 L CA 2.061 56.760 54.840 -0.235 0.000 0.748 458 L CB -0.313 41.438 42.059 -0.515 0.000 0.891 458 L HN 0.389 nan 8.230 nan 0.000 0.431 459 K N -0.123 120.223 120.400 -0.089 0.000 2.032 459 K HA -0.198 3.845 4.320 -0.463 0.000 0.209 459 K C 1.992 178.563 176.600 -0.048 0.000 1.048 459 K CA 1.837 58.092 56.287 -0.054 0.000 0.927 459 K CB -0.264 32.208 32.500 -0.047 0.000 0.712 459 K HN 0.367 nan 8.250 nan 0.000 0.441 460 I N 0.882 121.432 120.570 -0.033 0.000 2.142 460 I HA -0.294 3.598 4.170 -0.463 0.000 0.240 460 I C 2.032 178.163 176.117 0.024 0.000 1.078 460 I CA 0.997 62.286 61.300 -0.018 0.000 1.343 460 I CB -0.335 37.685 38.000 0.035 0.000 1.046 460 I HN 0.059 nan 8.210 nan 0.000 0.405 461 L N 0.508 121.780 121.223 0.082 0.000 2.187 461 L HA -0.205 3.857 4.340 -0.463 0.000 0.213 461 L C 2.486 179.432 176.870 0.128 0.000 1.100 461 L CA 1.677 56.614 54.840 0.163 0.000 0.765 461 L CB -0.884 41.285 42.059 0.184 0.000 0.904 461 L HN 0.249 nan 8.230 nan 0.000 0.437 462 E N -0.459 119.768 120.200 0.045 0.000 2.076 462 E HA -0.097 3.975 4.350 -0.463 0.000 0.190 462 E C 2.308 178.889 176.600 -0.033 0.000 0.979 462 E CA 0.663 57.078 56.400 0.024 0.000 0.807 462 E CB -0.201 29.502 29.700 0.004 0.000 0.761 462 E HN 0.472 nan 8.360 nan 0.000 0.454 463 R N 0.202 120.617 120.500 -0.143 0.000 2.241 463 R HA -0.073 3.989 4.340 -0.463 0.000 0.224 463 R C 1.109 177.195 176.300 -0.356 0.000 1.101 463 R CA 0.858 56.786 56.100 -0.287 0.000 0.995 463 R CB -0.053 29.980 30.300 -0.445 0.000 0.870 463 R HN 0.271 nan 8.270 nan 0.000 0.463 464 H N -0.659 118.431 119.070 0.032 0.000 2.674 464 H HA 0.046 4.324 4.556 -0.463 0.000 0.274 464 H C -0.232 175.157 175.328 0.102 0.000 1.121 464 H CA -0.535 55.535 56.048 0.035 0.000 1.132 464 H CB 0.205 29.960 29.762 -0.012 0.000 1.606 464 H HN 0.055 nan 8.280 nan 0.000 0.558 465 D N 0.445 120.944 120.400 0.165 0.000 2.779 465 D HA -0.271 4.091 4.640 -0.463 0.000 0.223 465 D C 0.062 176.499 176.300 0.229 0.000 1.227 465 D CA 0.332 54.421 54.000 0.149 0.000 0.653 465 D CB -1.613 39.245 40.800 0.097 0.000 0.973 465 D HN 0.444 nan 8.370 nan 0.000 0.402 466 F N -0.460 119.531 119.950 0.068 0.000 2.746 466 F HA 0.183 4.431 4.527 -0.464 0.000 0.320 466 F C 1.960 177.802 175.800 0.070 0.000 1.097 466 F CA 0.117 58.148 58.000 0.052 0.000 1.195 466 F CB 0.361 39.389 39.000 0.047 0.000 1.056 466 F HN 0.031 nan 8.300 nan 0.000 0.562 467 S N 0.699 116.500 115.700 0.169 0.000 2.389 467 S HA -0.301 3.891 4.470 -0.463 0.000 0.231 467 S C 1.259 175.936 174.600 0.128 0.000 1.052 467 S CA 2.243 60.558 58.200 0.193 0.000 1.053 467 S CB -0.556 62.766 63.200 0.204 0.000 0.886 467 S HN 0.690 nan 8.310 nan 0.000 0.456 468 D N -0.151 120.240 120.400 -0.015 0.000 2.319 468 D HA 0.039 4.402 4.640 -0.463 0.000 0.230 468 D C 0.948 177.198 176.300 -0.083 0.000 1.094 468 D CA 0.135 54.107 54.000 -0.047 0.000 0.856 468 D CB -0.122 40.638 40.800 -0.067 0.000 0.915 468 D HN 0.226 nan 8.370 nan 0.000 0.517 469 R N 0.291 120.630 120.500 -0.268 0.000 2.662 469 R HA 0.277 4.339 4.340 -0.463 0.000 0.396 469 R C -0.521 175.707 176.300 -0.120 0.000 1.096 469 R CA -0.267 55.578 56.100 -0.425 0.000 1.081 469 R CB 1.232 30.833 30.300 -1.165 0.000 1.382 469 R HN 0.218 nan 8.270 nan 0.000 0.580 470 V N -2.401 117.574 119.914 0.102 0.000 3.074 470 V HA 0.687 4.529 4.120 -0.463 0.000 0.314 470 V C -0.550 175.472 176.094 -0.120 0.000 1.117 470 V CA -1.172 61.133 62.300 0.008 0.000 1.014 470 V CB 2.613 34.337 31.823 -0.164 0.000 1.057 470 V HN 0.132 nan 8.190 nan 0.000 0.438 471 I N 1.727 122.133 120.570 -0.274 0.000 2.571 471 I HA 0.610 4.502 4.170 -0.463 0.000 0.289 471 I C -1.592 174.370 176.117 -0.258 0.000 1.115 471 I CA -0.610 60.513 61.300 -0.294 0.000 1.045 471 I CB 1.766 39.538 38.000 -0.381 0.000 1.238 471 I HN 0.701 nan 8.210 nan 0.000 0.424 472 F N 5.349 125.338 119.950 0.065 0.000 2.384 472 F HA 0.361 4.608 4.527 -0.466 0.000 0.338 472 F C 0.348 176.194 175.800 0.075 0.000 1.103 472 F CA -0.108 57.950 58.000 0.095 0.000 1.157 472 F CB 0.709 39.802 39.000 0.156 0.000 1.167 472 F HN 0.395 nan 8.300 nan 0.000 0.529 473 D N 4.574 125.128 120.400 0.257 0.000 2.461 473 D HA 0.243 4.606 4.640 -0.463 0.000 0.240 473 D C -1.837 174.584 176.300 0.203 0.000 1.094 473 D CA -2.568 51.538 54.000 0.177 0.000 0.868 473 D CB 1.578 42.435 40.800 0.096 0.000 1.062 473 D HN 0.122 nan 8.370 nan 0.000 0.530 474 P HA 0.042 nan 4.420 nan 0.000 0.231 474 P C 0.493 177.887 177.300 0.157 0.000 1.158 474 P CA 0.492 63.707 63.100 0.191 0.000 0.763 474 P CB -0.031 31.782 31.700 0.189 0.000 0.805 475 G N -0.152 108.723 108.800 0.126 0.000 3.038 475 G HA2 -0.150 3.533 3.960 -0.463 0.000 0.241 475 G HA3 -0.150 3.533 3.960 -0.463 0.000 0.241 475 G C -0.414 174.518 174.900 0.053 0.000 0.968 475 G CA -0.596 44.553 45.100 0.081 0.000 0.949 475 G HN 0.192 nan 8.290 nan 0.000 0.394 476 V N 4.369 124.288 119.914 0.009 0.000 2.368 476 V HA 0.423 4.266 4.120 -0.463 0.000 0.266 476 V C 1.143 177.191 176.094 -0.078 0.000 1.045 476 V CA -0.379 61.881 62.300 -0.066 0.000 0.899 476 V CB 1.016 32.739 31.823 -0.167 0.000 1.006 476 V HN 0.600 nan 8.190 nan 0.000 0.470 477 L N 7.249 128.435 121.223 -0.062 0.000 2.350 477 L HA 0.424 4.486 4.340 -0.463 0.000 0.275 477 L C -2.256 174.579 176.870 -0.058 0.000 1.099 477 L CA -1.946 52.868 54.840 -0.044 0.000 0.808 477 L CB 0.804 42.853 42.059 -0.017 0.000 1.149 477 L HN 0.370 nan 8.230 nan 0.000 0.442 478 P HA -0.069 nan 4.420 nan 0.000 0.261 478 P C 0.434 177.709 177.300 -0.042 0.000 1.183 478 P CA -0.111 63.002 63.100 0.022 0.000 0.761 478 P CB 0.608 32.425 31.700 0.195 0.000 0.785 479 L N 5.043 126.197 121.223 -0.114 0.000 2.042 479 L HA -0.059 4.003 4.340 -0.463 0.000 0.210 479 L C 1.885 178.676 176.870 -0.131 0.000 1.076 479 L CA 2.160 56.910 54.840 -0.150 0.000 0.749 479 L CB -1.379 40.515 42.059 -0.275 0.000 0.893 479 L HN 0.491 nan 8.230 nan 0.000 0.432 480 G N -1.542 107.170 108.800 -0.147 0.000 3.375 480 G HA2 0.360 4.043 3.960 -0.463 0.000 0.247 480 G HA3 0.360 4.043 3.960 -0.463 0.000 0.247 480 G C 0.442 175.299 174.900 -0.072 0.000 1.343 480 G CA 0.390 45.414 45.100 -0.127 0.000 1.368 480 G HN 0.636 nan 8.290 nan 0.000 0.549 481 A N 0.188 122.983 122.820 -0.041 0.000 3.066 481 A HA 0.484 4.526 4.320 -0.463 0.000 0.194 481 A C 0.336 177.914 177.584 -0.010 0.000 0.972 481 A CA -0.327 51.704 52.037 -0.010 0.000 1.183 481 A CB -0.341 18.679 19.000 0.032 0.000 1.269 481 A HN 0.362 nan 8.150 nan 0.000 0.567 482 E N -0.683 119.504 120.200 -0.021 0.000 2.273 482 E HA -0.228 3.845 4.350 -0.463 0.000 0.177 482 E C 1.151 177.744 176.600 -0.011 0.000 1.511 482 E CA 0.503 56.894 56.400 -0.015 0.000 0.675 482 E CB -1.210 28.485 29.700 -0.008 0.000 1.094 482 E HN 0.893 nan 8.360 nan 0.000 0.348 483 G N 1.123 109.910 108.800 -0.022 0.000 2.453 483 G HA2 -0.110 3.572 3.960 -0.463 0.000 0.215 483 G HA3 -0.110 3.572 3.960 -0.463 0.000 0.215 483 G C 0.295 175.193 174.900 -0.002 0.000 1.147 483 G CA 0.196 45.283 45.100 -0.021 0.000 0.802 483 G HN 0.291 nan 8.290 nan 0.000 0.535 484 K N -0.474 119.930 120.400 0.006 0.000 3.372 484 K HA -0.124 3.918 4.320 -0.463 0.000 0.272 484 K C -1.744 174.893 176.600 0.061 0.000 1.037 484 K CA 0.644 56.949 56.287 0.031 0.000 0.777 484 K CB -1.526 30.992 32.500 0.030 0.000 1.347 484 K HN 0.275 nan 8.250 nan 0.000 0.460 485 P HA -0.190 nan 4.420 nan 0.000 0.218 485 P C 1.219 178.660 177.300 0.234 0.000 1.146 485 P CA 0.902 64.116 63.100 0.190 0.000 0.813 485 P CB 0.249 32.086 31.700 0.229 0.000 0.778 486 V N 0.012 120.003 119.914 0.128 0.000 2.594 486 V HA -0.201 3.641 4.120 -0.463 0.000 0.253 486 V C 2.295 178.409 176.094 0.034 0.000 1.069 486 V CA 1.648 63.987 62.300 0.066 0.000 1.082 486 V CB -0.954 30.886 31.823 0.028 0.000 0.680 486 V HN 0.166 nan 8.190 nan 0.000 0.469 487 E N 0.149 120.389 120.200 0.066 0.000 2.107 487 E HA -0.110 3.962 4.350 -0.463 0.000 0.191 487 E C 2.330 178.998 176.600 0.112 0.000 0.982 487 E CA 1.055 57.503 56.400 0.079 0.000 0.809 487 E CB -0.332 29.431 29.700 0.105 0.000 0.756 487 E HN 0.510 nan 8.360 nan 0.000 0.459 488 V N 1.770 121.775 119.914 0.152 0.000 2.358 488 V HA -0.217 3.625 4.120 -0.463 0.000 0.246 488 V C 2.561 178.747 176.094 0.153 0.000 1.047 488 V CA 1.222 63.642 62.300 0.200 0.000 1.035 488 V CB -0.591 31.411 31.823 0.299 0.000 0.658 488 V HN 0.183 nan 8.190 nan 0.000 0.452 489 L N -0.320 120.964 121.223 0.101 0.000 2.042 489 L HA -0.222 3.840 4.340 -0.463 0.000 0.210 489 L C 2.622 179.436 176.870 -0.093 0.000 1.076 489 L CA 1.795 56.615 54.840 -0.033 0.000 0.749 489 L CB -0.660 41.349 42.059 -0.083 0.000 0.893 489 L HN 0.320 nan 8.230 nan 0.000 0.432 490 K N -0.652 119.639 120.400 -0.182 0.000 2.097 490 K HA -0.121 3.921 4.320 -0.463 0.000 0.206 490 K C 2.067 178.468 176.600 -0.331 0.000 1.049 490 K CA 1.756 57.761 56.287 -0.470 0.000 0.933 490 K CB -0.329 31.600 32.500 -0.951 0.000 0.717 490 K HN 0.289 nan 8.250 nan 0.000 0.442 491 T N 1.909 116.476 114.554 0.021 0.000 2.708 491 T HA -0.094 3.978 4.350 -0.463 0.000 0.266 491 T C 1.951 176.742 174.700 0.152 0.000 1.037 491 T CA 1.153 63.429 62.100 0.294 0.000 1.146 491 T CB -0.241 68.789 68.868 0.269 0.000 0.865 491 T HN 0.125 nan 8.240 nan 0.000 0.435 492 I N 1.075 121.694 120.570 0.082 0.000 2.151 492 I HA -0.230 3.663 4.170 -0.463 0.000 0.243 492 I C 2.782 178.908 176.117 0.015 0.000 1.080 492 I CA 1.605 62.935 61.300 0.050 0.000 1.339 492 I CB -0.429 37.594 38.000 0.039 0.000 1.039 492 I HN 0.376 nan 8.210 nan 0.000 0.409 493 E N 0.972 121.170 120.200 -0.003 0.000 2.051 493 E HA -0.283 3.790 4.350 -0.463 0.000 0.192 493 E C 2.241 178.857 176.600 0.027 0.000 0.991 493 E CA 1.516 57.909 56.400 -0.011 0.000 0.799 493 E CB -0.182 29.489 29.700 -0.048 0.000 0.748 493 E HN 0.379 nan 8.360 nan 0.000 0.449 494 F N 1.508 121.411 119.950 -0.078 0.000 2.069 494 F HA -0.183 4.065 4.527 -0.465 0.000 0.298 494 F C 2.035 177.721 175.800 -0.191 0.000 1.113 494 F CA 1.678 59.637 58.000 -0.068 0.000 1.214 494 F CB -0.394 38.650 39.000 0.074 0.000 0.978 494 F HN 0.024 nan 8.300 nan 0.000 0.474 495 I N -0.513 119.840 120.570 -0.363 0.000 2.163 495 I HA -0.364 3.529 4.170 -0.463 0.000 0.243 495 I C 2.482 178.465 176.117 -0.223 0.000 1.085 495 I CA 1.593 62.553 61.300 -0.568 0.000 1.347 495 I CB -0.860 36.912 38.000 -0.380 0.000 1.044 495 I HN 0.092 nan 8.210 nan 0.000 0.408 496 S N 0.693 116.336 115.700 -0.095 0.000 2.370 496 S HA -0.214 3.978 4.470 -0.463 0.000 0.226 496 S C 2.133 176.706 174.600 -0.045 0.000 1.033 496 S CA 1.853 60.039 58.200 -0.023 0.000 1.011 496 S CB -0.476 62.720 63.200 -0.007 0.000 0.852 496 S HN 0.660 nan 8.310 nan 0.000 0.457 497 S N 1.067 116.704 115.700 -0.105 0.000 2.469 497 S HA 0.002 4.194 4.470 -0.463 0.000 0.238 497 S C 1.452 175.989 174.600 -0.105 0.000 0.998 497 S CA 0.704 58.846 58.200 -0.097 0.000 0.957 497 S CB -0.188 62.954 63.200 -0.097 0.000 0.764 497 S HN 0.222 nan 8.310 nan 0.000 0.514 498 K N 0.708 121.030 120.400 -0.130 0.000 2.426 498 K HA 0.257 4.299 4.320 -0.463 0.000 0.193 498 K C 1.432 178.158 176.600 0.210 0.000 1.028 498 K CA 0.657 56.971 56.287 0.045 0.000 1.047 498 K CB -0.326 32.187 32.500 0.021 0.000 0.821 498 K HN 0.615 nan 8.250 nan 0.000 0.513 499 G N 1.245 110.103 108.800 0.096 0.000 2.141 499 G HA2 -0.228 3.454 3.960 -0.463 0.000 0.231 499 G HA3 -0.228 3.454 3.960 -0.463 0.000 0.231 499 G C -0.247 174.546 174.900 -0.178 0.000 0.984 499 G CA -0.382 44.683 45.100 -0.057 0.000 0.660 499 G HN 0.150 nan 8.290 nan 0.000 0.525 500 F N 1.087 121.045 119.950 0.014 0.000 2.422 500 F HA 0.541 4.790 4.527 -0.463 0.000 0.333 500 F C 0.758 176.554 175.800 -0.007 0.000 1.095 500 F CA -1.357 56.682 58.000 0.064 0.000 1.038 500 F CB 0.923 40.111 39.000 0.313 0.000 1.156 500 F HN -0.107 nan 8.300 nan 0.000 0.483 501 N N 0.699 119.399 118.700 0.001 0.000 2.444 501 N HA 0.328 4.790 4.740 -0.463 0.000 0.255 501 N C -0.213 175.316 175.510 0.033 0.000 1.255 501 N CA 0.251 53.234 53.050 -0.111 0.000 0.933 501 N CB 1.291 39.464 38.487 -0.523 0.000 1.143 501 N HN 0.734 nan 8.380 nan 0.000 0.453 502 T N -2.850 111.736 114.554 0.054 0.000 2.901 502 T HA 0.665 4.737 4.350 -0.463 0.000 0.293 502 T C -0.167 174.591 174.700 0.098 0.000 1.084 502 T CA -0.760 61.409 62.100 0.115 0.000 1.008 502 T CB 2.239 71.191 68.868 0.140 0.000 1.170 502 T HN 0.382 nan 8.240 nan 0.000 0.509 503 T N -0.291 114.332 114.554 0.115 0.000 2.769 503 T HA 0.709 4.781 4.350 -0.463 0.000 0.306 503 T C -1.723 173.057 174.700 0.134 0.000 1.400 503 T CA -0.075 62.090 62.100 0.107 0.000 1.007 503 T CB 1.424 70.331 68.868 0.065 0.000 1.392 503 T HN 1.740 nan 8.240 nan 0.000 0.500 504 V N -0.864 119.132 119.914 0.137 0.000 3.178 504 V HA 0.936 4.778 4.120 -0.463 0.000 0.302 504 V C 0.038 176.189 176.094 0.095 0.000 1.262 504 V CA -0.478 61.907 62.300 0.141 0.000 1.030 504 V CB 1.637 33.605 31.823 0.242 0.000 1.074 504 V HN 1.199 nan 8.190 nan 0.000 0.438 505 G N 1.272 110.101 108.800 0.049 0.000 3.515 505 G HA2 0.403 4.085 3.960 -0.463 0.000 0.288 505 G HA3 0.403 4.085 3.960 -0.463 0.000 0.288 505 G C 0.555 175.459 174.900 0.007 0.000 1.012 505 G CA -0.116 44.992 45.100 0.014 0.000 1.689 505 G HN 0.957 nan 8.290 nan 0.000 0.572 506 L N 0.940 122.199 121.223 0.060 0.000 2.017 506 L HA -0.307 3.755 4.340 -0.463 0.000 0.234 506 L C 2.902 179.770 176.870 -0.002 0.000 1.097 506 L CA 2.224 57.102 54.840 0.063 0.000 0.816 506 L CB -0.346 41.798 42.059 0.141 0.000 0.914 506 L HN 0.434 nan 8.230 nan 0.000 0.444 507 S N -0.478 115.234 115.700 0.021 0.000 2.444 507 S HA -0.260 3.932 4.470 -0.463 0.000 0.244 507 S C 1.474 176.079 174.600 0.009 0.000 1.025 507 S CA 1.714 59.926 58.200 0.019 0.000 0.995 507 S CB -0.618 62.595 63.200 0.022 0.000 0.781 507 S HN 0.471 nan 8.310 nan 0.000 0.496 508 N N 1.160 119.841 118.700 -0.032 0.000 2.244 508 N HA -0.044 4.418 4.740 -0.463 0.000 0.183 508 N C 1.553 177.050 175.510 -0.021 0.000 1.016 508 N CA 0.577 53.603 53.050 -0.040 0.000 0.866 508 N CB -0.381 38.050 38.487 -0.092 0.000 0.980 508 N HN 0.329 nan 8.380 nan 0.000 0.430 509 L N 0.416 121.573 121.223 -0.110 0.000 2.042 509 L HA -0.106 3.956 4.340 -0.463 0.000 0.210 509 L C 1.672 178.474 176.870 -0.114 0.000 1.076 509 L CA 2.038 56.773 54.840 -0.175 0.000 0.749 509 L CB -0.876 40.975 42.059 -0.347 0.000 0.893 509 L HN 0.306 nan 8.230 nan 0.000 0.432 510 S N -1.606 114.067 115.700 -0.044 0.000 2.634 510 S HA 0.045 4.237 4.470 -0.463 0.000 0.221 510 S C 0.705 175.309 174.600 0.007 0.000 0.952 510 S CA -0.716 57.457 58.200 -0.044 0.000 0.930 510 S CB -1.344 61.896 63.200 0.066 0.000 0.780 510 S HN 0.331 nan 8.310 nan 0.000 0.498 511 F N 3.002 122.896 119.950 -0.093 0.000 2.593 511 F HA 0.373 4.872 4.527 -0.046 0.000 0.393 511 F C 1.483 177.241 175.800 -0.070 0.000 1.037 511 F CA 1.288 59.245 58.000 -0.071 0.000 1.195 511 F CB -0.250 38.706 39.000 -0.072 0.000 1.034 511 F HN 0.400 nan 8.300 nan 0.000 0.552 512 G N 5.309 113.740 108.800 -0.615 0.000 2.363 512 G HA2 -0.316 3.366 3.960 -0.463 0.000 0.238 512 G HA3 -0.316 3.366 3.960 -0.463 0.000 0.238 512 G C 0.234 174.966 174.900 -0.279 0.000 1.062 512 G CA 0.164 44.899 45.100 -0.608 0.000 0.629 512 G HN 0.725 nan 8.290 nan 0.000 0.514 513 L N 3.297 124.397 121.223 -0.205 0.000 2.452 513 L HA 0.406 4.469 4.340 -0.463 0.000 0.267 513 L C -1.048 175.825 176.870 0.005 0.000 1.188 513 L CA -1.627 53.150 54.840 -0.105 0.000 0.821 513 L CB 0.309 42.257 42.059 -0.185 0.000 1.102 513 L HN 0.165 nan 8.230 nan 0.000 0.470 514 P HA 0.066 nan 4.420 nan 0.000 0.276 514 P C -0.768 176.645 177.300 0.189 0.000 1.244 514 P CA -0.262 62.896 63.100 0.097 0.000 0.801 514 P CB 0.735 32.483 31.700 0.081 0.000 1.006 515 D N 0.305 120.793 120.400 0.147 0.000 2.708 515 D HA -0.178 4.184 4.640 -0.463 0.000 0.236 515 D C 1.470 177.869 176.300 0.166 0.000 1.146 515 D CA 0.678 54.784 54.000 0.178 0.000 0.662 515 D CB -0.595 40.410 40.800 0.343 0.000 1.059 515 D HN 0.608 nan 8.370 nan 0.000 0.428 516 R N -0.244 120.331 120.500 0.125 0.000 2.159 516 R HA -0.125 3.938 4.340 -0.463 0.000 0.237 516 R C 1.979 178.315 176.300 0.060 0.000 1.131 516 R CA 1.650 57.849 56.100 0.165 0.000 0.982 516 R CB -0.464 29.886 30.300 0.082 0.000 0.868 516 R HN 0.129 nan 8.270 nan 0.000 0.453 517 S N 0.457 116.068 115.700 -0.148 0.000 2.400 517 S HA -0.146 4.046 4.470 -0.463 0.000 0.232 517 S C 1.578 176.009 174.600 -0.281 0.000 1.025 517 S CA 0.880 58.916 58.200 -0.273 0.000 0.993 517 S CB -0.296 62.620 63.200 -0.475 0.000 0.808 517 S HN 0.621 nan 8.310 nan 0.000 0.478 518 Y N -0.897 119.401 120.300 -0.004 0.000 2.337 518 Y HA 0.069 4.342 4.550 -0.462 0.000 0.293 518 Y C 2.003 177.850 175.900 -0.088 0.000 1.123 518 Y CA 0.905 58.953 58.100 -0.087 0.000 1.201 518 Y CB -0.335 38.010 38.460 -0.191 0.000 1.011 518 Y HN 0.305 nan 8.280 nan 0.000 0.545 519 Y N 0.119 120.507 120.300 0.147 0.000 2.286 519 Y HA -0.170 4.107 4.550 -0.455 0.000 0.293 519 Y C 2.003 177.980 175.900 0.128 0.000 1.124 519 Y CA 1.262 59.435 58.100 0.123 0.000 1.178 519 Y CB -0.426 38.080 38.460 0.078 0.000 1.010 519 Y HN 0.164 nan 8.280 nan 0.000 0.536 520 N N -0.806 118.037 118.700 0.239 0.000 2.084 520 N HA -0.174 4.288 4.740 -0.463 0.000 0.190 520 N C 1.613 177.235 175.510 0.188 0.000 1.030 520 N CA 1.833 54.993 53.050 0.184 0.000 0.849 520 N CB -0.253 38.296 38.487 0.104 0.000 1.012 520 N HN 0.206 nan 8.380 nan 0.000 0.423 521 T N 0.724 115.353 114.554 0.125 0.000 2.708 521 T HA -0.100 3.972 4.350 -0.463 0.000 0.266 521 T C 2.087 176.846 174.700 0.098 0.000 1.037 521 T CA 1.235 63.390 62.100 0.092 0.000 1.146 521 T CB -0.372 68.539 68.868 0.072 0.000 0.865 521 T HN 0.324 nan 8.240 nan 0.000 0.435 522 A N 0.958 123.852 122.820 0.124 0.000 1.902 522 A HA -0.052 3.991 4.320 -0.463 0.000 0.217 522 A C 2.040 179.696 177.584 0.121 0.000 1.181 522 A CA 1.457 53.554 52.037 0.101 0.000 0.623 522 A CB -1.000 18.062 19.000 0.104 0.000 0.818 522 A HN 0.480 nan 8.150 nan 0.000 0.443 523 F N 0.027 120.022 119.950 0.074 0.000 2.102 523 F HA -0.122 4.137 4.527 -0.447 0.000 0.298 523 F C 1.891 177.714 175.800 0.039 0.000 1.105 523 F CA 1.691 59.730 58.000 0.066 0.000 1.239 523 F CB -0.306 38.747 39.000 0.088 0.000 0.991 523 F HN 0.207 nan 8.300 nan 0.000 0.474 524 L N -0.012 121.299 121.223 0.147 0.000 2.012 524 L HA -0.190 3.872 4.340 -0.463 0.000 0.210 524 L C 2.207 178.995 176.870 -0.136 0.000 1.073 524 L CA 1.774 56.627 54.840 0.022 0.000 0.748 524 L CB -0.969 41.127 42.059 0.061 0.000 0.891 524 L HN 0.083 nan 8.230 nan 0.000 0.431 525 V N -0.734 119.117 119.914 -0.105 0.000 2.261 525 V HA -0.290 3.552 4.120 -0.463 0.000 0.246 525 V C 2.537 178.534 176.094 -0.162 0.000 1.047 525 V CA 1.577 63.800 62.300 -0.129 0.000 1.015 525 V CB -0.777 31.000 31.823 -0.077 0.000 0.642 525 V HN 0.347 nan 8.190 nan 0.000 0.446 526 L N 1.029 122.143 121.223 -0.182 0.000 2.043 526 L HA -0.139 3.923 4.340 -0.463 0.000 0.212 526 L C 2.652 179.351 176.870 -0.284 0.000 1.075 526 L CA 2.483 57.194 54.840 -0.216 0.000 0.752 526 L CB -2.242 39.675 42.059 -0.237 0.000 0.891 526 L HN 0.427 nan 8.230 nan 0.000 0.432 527 G N -0.183 108.359 108.800 -0.429 0.000 2.491 527 G HA2 -0.266 3.417 3.960 -0.463 0.000 0.218 527 G HA3 -0.266 3.417 3.960 -0.463 0.000 0.218 527 G C 1.746 176.546 174.900 -0.166 0.000 1.180 527 G CA 0.969 45.849 45.100 -0.367 0.000 0.774 527 G HN 0.394 nan 8.290 nan 0.000 0.562 528 I N 1.872 122.348 120.570 -0.157 0.000 2.264 528 I HA -0.219 3.674 4.170 -0.463 0.000 0.248 528 I C 3.063 179.128 176.117 -0.087 0.000 1.111 528 I CA 1.537 62.766 61.300 -0.118 0.000 1.382 528 I CB -0.233 37.624 38.000 -0.237 0.000 1.060 528 I HN 0.360 nan 8.210 nan 0.000 0.418 529 S N 0.312 115.948 115.700 -0.107 0.000 2.474 529 S HA -0.113 4.079 4.470 -0.463 0.000 0.235 529 S C 1.706 176.265 174.600 -0.068 0.000 0.997 529 S CA 0.763 58.914 58.200 -0.081 0.000 0.949 529 S CB -0.138 63.010 63.200 -0.086 0.000 0.766 529 S HN 0.267 nan 8.310 nan 0.000 0.517 530 K N 0.562 120.916 120.400 -0.077 0.000 2.374 530 K HA 0.424 4.467 4.320 -0.463 0.000 0.196 530 K C 1.227 177.810 176.600 -0.029 0.000 1.023 530 K CA 0.522 56.771 56.287 -0.062 0.000 1.103 530 K CB 0.329 32.776 32.500 -0.087 0.000 0.848 530 K HN 0.488 nan 8.250 nan 0.000 0.528 531 G N 0.380 109.173 108.800 -0.011 0.000 2.184 531 G HA2 -0.221 3.461 3.960 -0.463 0.000 0.206 531 G HA3 -0.221 3.461 3.960 -0.463 0.000 0.206 531 G C -0.313 174.627 174.900 0.067 0.000 0.995 531 G CA -0.227 44.886 45.100 0.023 0.000 0.651 531 G HN 0.169 nan 8.290 nan 0.000 0.511 532 L N 2.386 123.654 121.223 0.076 0.000 2.737 532 L HA 0.391 4.453 4.340 -0.463 0.000 0.279 532 L C 1.508 178.529 176.870 0.251 0.000 1.200 532 L CA 1.586 56.519 54.840 0.155 0.000 0.952 532 L CB 0.466 42.626 42.059 0.169 0.000 1.240 532 L HN 0.130 nan 8.230 nan 0.000 0.486 533 S N 1.644 117.455 115.700 0.184 0.000 2.436 533 S HA 0.069 4.261 4.470 -0.463 0.000 0.228 533 S C 0.513 175.079 174.600 -0.056 0.000 1.014 533 S CA 0.680 58.965 58.200 0.141 0.000 0.950 533 S CB -0.186 63.093 63.200 0.132 0.000 0.784 533 S HN 0.949 nan 8.310 nan 0.000 0.504 534 S N -0.911 114.714 115.700 -0.125 0.000 2.669 534 S HA 0.775 4.967 4.470 -0.463 0.000 0.266 534 S C -1.642 172.840 174.600 -0.195 0.000 1.149 534 S CA -0.473 57.319 58.200 -0.680 0.000 0.842 534 S CB 1.247 64.251 63.200 -0.328 0.000 1.160 534 S HN 0.641 nan 8.310 nan 0.000 0.487 535 A N 0.174 122.873 122.820 -0.201 0.000 2.582 535 A HA 0.694 4.737 4.320 -0.463 0.000 0.297 535 A C -0.925 176.685 177.584 0.044 0.000 1.059 535 A CA -0.827 51.256 52.037 0.076 0.000 0.705 535 A CB 0.503 19.687 19.000 0.307 0.000 1.279 535 A HN 0.876 nan 8.150 nan 0.000 0.404 539 P HA 0.030 nan 4.420 nan 0.000 0.233 539 P C 0.874 178.190 177.300 0.027 0.000 1.167 539 P CA 0.294 63.416 63.100 0.037 0.000 0.770 539 P CB 0.578 32.300 31.700 0.035 0.000 0.837 540 L N -0.119 121.116 121.223 0.020 0.000 2.558 540 L HA 0.138 4.200 4.340 -0.463 0.000 0.225 540 L C 0.957 177.832 176.870 0.009 0.000 1.128 540 L CA 0.770 55.619 54.840 0.015 0.000 0.868 540 L CB -1.108 40.959 42.059 0.013 0.000 1.006 540 L HN -0.105 nan 8.230 nan 0.000 0.454 541 D N 0.261 120.665 120.400 0.007 0.000 2.402 541 D HA -0.049 4.314 4.640 -0.463 0.000 0.235 541 D C 1.278 177.577 176.300 -0.001 0.000 1.226 541 D CA 0.182 54.178 54.000 -0.007 0.000 0.918 541 D CB 0.786 41.579 40.800 -0.012 0.000 1.043 541 D HN 0.277 nan 8.370 nan 0.000 0.506 542 E N 1.764 121.963 120.200 -0.001 0.000 2.085 542 E HA -0.190 3.882 4.350 -0.463 0.000 0.194 542 E C 1.149 177.753 176.600 0.007 0.000 0.994 542 E CA 1.318 57.722 56.400 0.007 0.000 0.801 542 E CB 0.390 30.095 29.700 0.009 0.000 0.743 542 E HN 0.428 nan 8.360 nan 0.000 0.453 543 T N 1.321 115.875 114.554 0.000 0.000 2.720 543 T HA -0.140 3.932 4.350 -0.463 0.000 0.268 543 T C 0.943 175.650 174.700 0.010 0.000 1.037 543 T CA 0.701 62.808 62.100 0.012 0.000 1.144 543 T CB -0.233 68.641 68.868 0.010 0.000 0.864 543 T HN 0.062 nan 8.240 nan 0.000 0.444 547 T N 2.930 117.483 114.554 -0.001 0.000 2.867 547 T HA -0.103 3.969 4.350 -0.463 0.000 0.268 547 T C 1.682 176.359 174.700 -0.039 0.000 1.057 547 T CA 1.387 63.480 62.100 -0.012 0.000 1.136 547 T CB -0.114 68.755 68.868 0.001 0.000 0.874 547 T HN 0.080 nan 8.240 nan 0.000 0.466 548 L N 2.032 123.227 121.223 -0.047 0.000 2.017 548 L HA -0.007 4.055 4.340 -0.463 0.000 0.208 548 L C 2.008 178.827 176.870 -0.084 0.000 1.073 548 L CA 1.842 56.621 54.840 -0.100 0.000 0.745 548 L CB -0.986 41.022 42.059 -0.084 0.000 0.894 548 L HN 0.107 nan 8.230 nan 0.000 0.432 549 N N -0.224 118.456 118.700 -0.034 0.000 2.120 549 N HA -0.158 4.304 4.740 -0.463 0.000 0.188 549 N C 1.841 177.334 175.510 -0.027 0.000 1.024 549 N CA 1.637 54.676 53.050 -0.018 0.000 0.852 549 N CB -0.307 38.180 38.487 0.001 0.000 1.003 549 N HN 0.523 nan 8.380 nan 0.000 0.424 550 A N -0.708 122.096 122.820 -0.027 0.000 1.908 550 A HA -0.156 3.886 4.320 -0.463 0.000 0.218 550 A C 2.274 179.834 177.584 -0.039 0.000 1.181 550 A CA 2.191 54.212 52.037 -0.026 0.000 0.627 550 A CB -1.267 17.720 19.000 -0.021 0.000 0.818 550 A HN 0.429 nan 8.150 nan 0.000 0.445 551 T N 0.468 114.986 114.554 -0.059 0.000 2.746 551 T HA -0.077 3.995 4.350 -0.463 0.000 0.267 551 T C 1.761 176.418 174.700 -0.073 0.000 1.039 551 T CA 1.469 63.522 62.100 -0.077 0.000 1.142 551 T CB -0.353 68.443 68.868 -0.121 0.000 0.866 551 T HN 0.390 nan 8.240 nan 0.000 0.444 552 L N 0.600 121.780 121.223 -0.071 0.000 2.156 552 L HA -0.031 4.031 4.340 -0.463 0.000 0.208 552 L C 2.604 179.462 176.870 -0.021 0.000 1.095 552 L CA 0.645 55.459 54.840 -0.044 0.000 0.770 552 L CB -0.600 41.444 42.059 -0.024 0.000 0.914 552 L HN 0.155 nan 8.230 nan 0.000 0.439 553 V N 0.229 120.131 119.914 -0.021 0.000 2.307 553 V HA -0.260 3.582 4.120 -0.463 0.000 0.245 553 V C 2.338 178.422 176.094 -0.016 0.000 1.045 553 V CA 1.654 63.946 62.300 -0.013 0.000 1.024 553 V CB -0.221 31.595 31.823 -0.012 0.000 0.651 553 V HN 0.292 nan 8.190 nan 0.000 0.449 554 I N -0.232 120.325 120.570 -0.023 0.000 2.208 554 I HA -0.242 3.650 4.170 -0.463 0.000 0.245 554 I C 1.864 177.967 176.117 -0.022 0.000 1.097 554 I CA 1.667 62.953 61.300 -0.023 0.000 1.363 554 I CB -0.202 37.781 38.000 -0.029 0.000 1.051 554 I HN 0.253 nan 8.210 nan 0.000 0.413 555 L N 1.198 122.406 121.223 -0.026 0.000 2.627 555 L HA 0.028 4.090 4.340 -0.463 0.000 0.232 555 L C 0.512 177.375 176.870 -0.012 0.000 1.150 555 L CA 0.028 54.855 54.840 -0.022 0.000 0.917 555 L CB -0.762 41.279 42.059 -0.031 0.000 1.104 555 L HN 0.386 nan 8.230 nan 0.000 0.445 556 E N 0.138 120.332 120.200 -0.009 0.000 2.228 556 E HA -0.295 3.778 4.350 -0.463 0.000 0.213 556 E C -0.081 176.522 176.600 0.005 0.000 1.282 556 E CA 0.659 57.057 56.400 -0.003 0.000 0.707 556 E CB -1.681 28.017 29.700 -0.003 0.000 1.150 556 E HN 0.557 nan 8.360 nan 0.000 0.362 557 K N 0.513 120.918 120.400 0.008 0.000 2.506 557 K HA 0.271 4.313 4.320 -0.463 0.000 0.204 557 K C 0.090 176.706 176.600 0.027 0.000 1.045 557 K CA -0.055 56.247 56.287 0.025 0.000 1.074 557 K CB 0.927 33.448 32.500 0.035 0.000 0.842 557 K HN 0.320 nan 8.250 nan 0.000 0.514 558 K N 0.000 120.408 120.400 0.013 0.000 2.780 558 K HA 0.000 4.042 4.320 -0.463 0.000 0.191 558 K CA 0.000 56.292 56.287 0.009 0.000 0.838 558 K CB 0.000 32.508 32.500 0.014 0.000 1.064 558 K HN 0.000 nan 8.250 nan 0.000 0.543