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 1q8a_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 EPNAGKPIXX 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 GTLIVLLXXX XXXXSFEERK 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 0.000 176.329 176.300 0.048 0.000 0.893 2 R CA 0.000 56.117 56.100 0.028 0.000 0.921 2 R CB 0.000 30.308 30.300 0.013 0.000 0.687 3 N N 0.094 118.825 118.700 0.052 0.000 2.478 3 N HA 0.306 4.791 4.740 -0.426 0.000 0.275 3 N C 0.602 176.181 175.510 0.116 0.000 1.221 3 N CA -0.810 52.285 53.050 0.076 0.000 0.979 3 N CB 0.644 39.169 38.487 0.063 0.000 1.202 3 N HN 0.653 nan 8.380 nan 0.000 0.564 4 R N -0.054 120.549 120.500 0.172 0.000 2.127 4 R HA -0.064 4.020 4.340 -0.426 0.000 0.238 4 R C 1.321 177.784 176.300 0.271 0.000 1.134 4 R CA 1.073 57.364 56.100 0.319 0.000 0.975 4 R CB -0.380 30.073 30.300 0.254 0.000 0.865 4 R HN 0.501 nan 8.270 nan 0.000 0.447 5 R N 1.026 121.623 120.500 0.161 0.000 2.075 5 R HA -0.072 4.012 4.340 -0.426 0.000 0.232 5 R C 2.216 178.578 176.300 0.103 0.000 1.126 5 R CA 1.949 58.130 56.100 0.135 0.000 0.963 5 R CB -0.175 30.180 30.300 0.092 0.000 0.858 5 R HN 0.452 nan 8.270 nan 0.000 0.435 6 E N 0.033 120.273 120.200 0.066 0.000 2.077 6 E HA -0.163 3.931 4.350 -0.426 0.000 0.193 6 E C 2.006 178.591 176.600 -0.024 0.000 0.989 6 E CA 1.435 57.849 56.400 0.024 0.000 0.800 6 E CB 0.013 29.722 29.700 0.015 0.000 0.746 6 E HN 0.095 nan 8.360 nan 0.000 0.452 7 V N 0.899 120.774 119.914 -0.065 0.000 2.358 7 V HA -0.225 3.639 4.120 -0.426 0.000 0.246 7 V C 2.233 178.145 176.094 -0.303 0.000 1.047 7 V CA 1.749 63.889 62.300 -0.266 0.000 1.035 7 V CB -0.342 31.146 31.823 -0.558 0.000 0.658 7 V HN 0.194 nan 8.190 nan 0.000 0.452 8 S N -0.093 115.576 115.700 -0.053 0.000 2.368 8 S HA -0.243 3.971 4.470 -0.426 0.000 0.225 8 S C 2.041 176.676 174.600 0.059 0.000 1.030 8 S CA 1.841 60.087 58.200 0.078 0.000 0.999 8 S CB -0.345 63.130 63.200 0.457 0.000 0.844 8 S HN 0.505 nan 8.310 nan 0.000 0.459 9 K N 1.744 122.187 120.400 0.070 0.000 2.063 9 K HA -0.064 4.000 4.320 -0.426 0.000 0.208 9 K C 1.943 178.554 176.600 0.017 0.000 1.048 9 K CA 1.123 57.449 56.287 0.066 0.000 0.928 9 K CB -0.813 31.717 32.500 0.050 0.000 0.713 9 K HN 0.292 nan 8.250 nan 0.000 0.442 10 L N 0.473 121.669 121.223 -0.047 0.000 2.017 10 L HA -0.030 4.054 4.340 -0.426 0.000 0.208 10 L C 1.948 178.768 176.870 -0.083 0.000 1.073 10 L CA 1.635 56.435 54.840 -0.067 0.000 0.745 10 L CB -0.525 41.471 42.059 -0.105 0.000 0.894 10 L HN 0.273 nan 8.230 nan 0.000 0.432 11 L N -0.337 120.771 121.223 -0.193 0.000 2.083 11 L HA -0.192 3.892 4.340 -0.426 0.000 0.209 11 L C 2.740 179.617 176.870 0.010 0.000 1.083 11 L CA 1.460 56.167 54.840 -0.222 0.000 0.752 11 L CB -0.845 40.771 42.059 -0.738 0.000 0.899 11 L HN 0.569 nan 8.230 nan 0.000 0.433 12 S N -0.563 115.202 115.700 0.108 0.000 2.419 12 S HA -0.196 4.018 4.470 -0.426 0.000 0.233 12 S C 1.662 176.343 174.600 0.135 0.000 1.016 12 S CA 1.284 59.618 58.200 0.224 0.000 0.974 12 S CB -0.235 63.103 63.200 0.231 0.000 0.786 12 S HN 0.526 nan 8.310 nan 0.000 0.492 13 E N 1.170 121.419 120.200 0.081 0.000 2.122 13 E HA 0.101 4.196 4.350 -0.426 0.000 0.190 13 E C 0.936 177.575 176.600 0.066 0.000 0.977 13 E CA 0.561 57.000 56.400 0.064 0.000 0.820 13 E CB 0.138 29.860 29.700 0.037 0.000 0.770 13 E HN 0.757 nan 8.360 nan 0.000 0.462 14 R N -0.808 119.727 120.500 0.058 0.000 2.664 14 R HA 0.346 4.430 4.340 -0.426 0.000 0.266 14 R C -1.378 174.966 176.300 0.073 0.000 1.046 14 R CA -0.754 55.387 56.100 0.067 0.000 0.885 14 R CB 0.950 31.273 30.300 0.037 0.000 1.254 14 R HN -0.191 nan 8.270 nan 0.000 0.465 15 V N 3.742 123.723 119.914 0.111 0.000 2.529 15 V HA 0.163 4.027 4.120 -0.426 0.000 0.292 15 V C 0.476 176.616 176.094 0.076 0.000 1.028 15 V CA 0.096 62.475 62.300 0.132 0.000 1.074 15 V CB 0.487 32.422 31.823 0.188 0.000 0.958 15 V HN 0.476 nan 8.190 nan 0.000 0.481 16 L N 5.089 126.352 121.223 0.067 0.000 2.352 16 L HA 0.553 4.637 4.340 -0.426 0.000 0.269 16 L C -0.519 176.394 176.870 0.073 0.000 1.034 16 L CA -0.934 53.926 54.840 0.034 0.000 0.806 16 L CB 1.572 43.614 42.059 -0.027 0.000 1.244 16 L HN 0.367 nan 8.230 nan 0.000 0.447 17 L N 1.767 123.026 121.223 0.060 0.000 2.282 17 L HA 0.452 4.537 4.340 -0.426 0.000 0.288 17 L C -0.003 176.894 176.870 0.045 0.000 1.033 17 L CA 0.273 55.181 54.840 0.113 0.000 0.807 17 L CB 1.365 43.512 42.059 0.146 0.000 1.209 17 L HN 0.431 nan 8.230 nan 0.000 0.423 18 L N 1.999 123.250 121.223 0.046 0.000 2.744 18 L HA 0.382 4.466 4.340 -0.426 0.000 0.218 18 L C -0.160 176.677 176.870 -0.054 0.000 1.190 18 L CA -0.590 54.230 54.840 -0.032 0.000 0.869 18 L CB 0.885 42.928 42.059 -0.027 0.000 1.652 18 L HN 0.725 nan 8.230 nan 0.000 0.519 19 D N -1.094 119.206 120.400 -0.167 0.000 2.549 19 D HA 0.435 4.819 4.640 -0.426 0.000 0.270 19 D C 0.058 175.980 176.300 -0.630 0.000 1.181 19 D CA -0.463 53.253 54.000 -0.474 0.000 1.070 19 D CB 0.515 40.992 40.800 -0.540 0.000 1.154 19 D HN 0.519 nan 8.370 nan 0.000 0.602 20 G N -1.467 106.514 108.800 -1.366 0.000 2.630 20 G HA2 0.543 4.247 3.960 -0.426 0.000 0.223 20 G HA3 0.543 4.247 3.960 -0.426 0.000 0.223 20 G C -0.444 174.036 174.900 -0.700 0.000 1.434 20 G CA -0.381 44.224 45.100 -0.825 0.000 1.057 20 G HN 0.678 nan 8.290 nan 0.000 0.570 21 A N -1.923 120.611 122.820 -0.476 0.000 2.304 21 A HA 0.633 4.698 4.320 -0.426 0.000 0.271 21 A C -0.004 177.228 177.584 -0.587 0.000 1.091 21 A CA -0.215 51.580 52.037 -0.404 0.000 0.812 21 A CB 0.572 19.354 19.000 -0.363 0.000 1.056 21 A HN 0.639 nan 8.150 nan 0.000 0.489 22 Y N 0.831 120.918 120.300 -0.354 0.000 2.569 22 Y HA 0.210 4.504 4.550 -0.426 0.000 0.278 22 Y C 2.537 178.068 175.900 -0.615 0.000 1.130 22 Y CA 0.996 58.729 58.100 -0.611 0.000 1.280 22 Y CB -0.603 37.601 38.460 -0.428 0.000 1.379 22 Y HN 0.750 nan 8.280 nan 0.000 0.508 23 G N 0.360 109.096 108.800 -0.107 0.000 2.553 23 G HA2 -0.372 3.333 3.960 -0.426 0.000 0.218 23 G HA3 -0.372 3.333 3.960 -0.426 0.000 0.218 23 G C 1.715 176.579 174.900 -0.060 0.000 1.195 23 G CA 2.434 47.532 45.100 -0.002 0.000 0.779 23 G HN 0.444 nan 8.290 nan 0.000 0.577 24 T N -1.491 112.976 114.554 -0.145 0.000 2.915 24 T HA 0.016 4.111 4.350 -0.426 0.000 0.269 24 T C 1.997 176.584 174.700 -0.188 0.000 1.071 24 T CA 1.628 63.655 62.100 -0.121 0.000 1.132 24 T CB -0.039 68.713 68.868 -0.193 0.000 0.878 24 T HN 0.206 nan 8.240 nan 0.000 0.479 25 E N 0.898 120.868 120.200 -0.384 0.000 2.046 25 E HA 0.179 4.274 4.350 -0.426 0.000 0.190 25 E C 0.787 177.016 176.600 -0.619 0.000 0.982 25 E CA 0.240 56.287 56.400 -0.589 0.000 0.800 25 E CB -0.389 28.803 29.700 -0.847 0.000 0.756 25 E HN 0.625 nan 8.360 nan 0.000 0.449 29 Y N 0.888 121.300 120.300 0.186 0.000 2.502 29 Y HA 0.111 4.406 4.550 -0.426 0.000 0.295 29 Y C 1.383 177.352 175.900 0.115 0.000 1.193 29 Y CA 0.220 58.457 58.100 0.229 0.000 1.295 29 Y CB 1.032 39.754 38.460 0.437 0.000 1.059 29 Y HN 0.518 nan 8.280 nan 0.000 0.514 30 G N -0.337 108.594 108.800 0.218 0.000 2.199 30 G HA2 -0.330 3.374 3.960 -0.426 0.000 0.254 30 G HA3 -0.330 3.374 3.960 -0.426 0.000 0.254 30 G C -0.294 174.559 174.900 -0.078 0.000 0.982 30 G CA -0.385 44.717 45.100 0.003 0.000 0.632 30 G HN 0.372 nan 8.290 nan 0.000 0.529 31 Y N 2.121 122.491 120.300 0.117 0.000 2.486 31 Y HA 0.411 4.705 4.550 -0.426 0.000 0.348 31 Y C 1.374 177.307 175.900 0.056 0.000 1.000 31 Y CA -0.094 58.045 58.100 0.064 0.000 1.253 31 Y CB 0.738 39.219 38.460 0.034 0.000 1.140 31 Y HN 0.342 nan 8.280 nan 0.000 0.526 32 D N -1.652 118.826 120.400 0.131 0.000 2.360 32 D HA -0.008 4.376 4.640 -0.426 0.000 0.210 32 D C -0.166 176.181 176.300 0.078 0.000 1.047 32 D CA -0.018 54.041 54.000 0.099 0.000 0.854 32 D CB 0.084 40.920 40.800 0.061 0.000 0.936 32 D HN 0.263 nan 8.370 nan 0.000 0.514 33 D N 0.666 121.111 120.400 0.076 0.000 2.346 33 D HA -0.001 4.383 4.640 -0.426 0.000 0.236 33 D C 0.560 176.865 176.300 0.007 0.000 1.259 33 D CA -0.097 53.922 54.000 0.031 0.000 0.898 33 D CB 0.615 41.426 40.800 0.019 0.000 1.178 33 D HN -0.021 nan 8.370 nan 0.000 0.457 34 L N 2.655 123.854 121.223 -0.040 0.000 2.453 34 L HA 0.044 4.128 4.340 -0.426 0.000 0.272 34 L C -0.822 176.016 176.870 -0.052 0.000 1.182 34 L CA -1.054 53.747 54.840 -0.065 0.000 0.858 34 L CB -0.261 41.699 42.059 -0.164 0.000 1.120 34 L HN 0.235 nan 8.230 nan 0.000 0.474 35 P HA -0.199 nan 4.420 nan 0.000 0.216 35 P C 0.912 178.146 177.300 -0.110 0.000 1.153 35 P CA 1.362 64.449 63.100 -0.022 0.000 0.858 35 P CB 0.464 32.324 31.700 0.266 0.000 0.789 36 E N 0.320 120.501 120.200 -0.031 0.000 2.153 36 E HA -0.162 3.932 4.350 -0.426 0.000 0.194 36 E C 1.994 178.547 176.600 -0.077 0.000 0.988 36 E CA 1.010 57.388 56.400 -0.037 0.000 0.811 36 E CB -0.764 28.933 29.700 -0.005 0.000 0.746 36 E HN 0.492 nan 8.360 nan 0.000 0.466 37 E N 0.181 120.327 120.200 -0.090 0.000 2.268 37 E HA -0.095 4.000 4.350 -0.426 0.000 0.195 37 E C 1.668 178.199 176.600 -0.115 0.000 0.995 37 E CA 0.385 56.736 56.400 -0.082 0.000 0.836 37 E CB -0.086 29.576 29.700 -0.064 0.000 0.763 37 E HN 0.302 nan 8.360 nan 0.000 0.491 38 L N 1.225 122.326 121.223 -0.203 0.000 2.362 38 L HA -0.131 3.954 4.340 -0.426 0.000 0.219 38 L C 1.739 178.484 176.870 -0.209 0.000 1.134 38 L CA 0.352 55.024 54.840 -0.279 0.000 0.807 38 L CB -0.416 41.285 42.059 -0.597 0.000 0.927 38 L HN 0.136 nan 8.230 nan 0.000 0.447 39 N N 0.343 118.954 118.700 -0.149 0.000 2.381 39 N HA -0.091 4.393 4.740 -0.426 0.000 0.182 39 N C 1.742 177.218 175.510 -0.057 0.000 1.025 39 N CA 1.311 54.311 53.050 -0.083 0.000 0.888 39 N CB 0.180 38.640 38.487 -0.044 0.000 0.965 39 N HN 0.449 nan 8.380 nan 0.000 0.438 40 I N 0.010 120.544 120.570 -0.059 0.000 3.300 40 I HA -0.023 3.891 4.170 -0.426 0.000 0.279 40 I C 2.191 178.287 176.117 -0.035 0.000 1.172 40 I CA 0.288 61.566 61.300 -0.037 0.000 1.431 40 I CB 0.143 38.126 38.000 -0.027 0.000 1.240 40 I HN -0.084 nan 8.210 nan 0.000 0.453 41 K N 1.665 122.038 120.400 -0.046 0.000 2.243 41 K HA 0.140 4.205 4.320 -0.426 0.000 0.201 41 K C 0.596 177.184 176.600 -0.020 0.000 1.051 41 K CA 1.020 57.291 56.287 -0.026 0.000 0.970 41 K CB 0.344 32.835 32.500 -0.015 0.000 0.755 41 K HN 0.242 nan 8.250 nan 0.000 0.465 42 A N 1.359 124.139 122.820 -0.067 0.000 3.474 42 A HA 0.268 4.332 4.320 -0.426 0.000 0.251 42 A C -2.276 175.234 177.584 -0.122 0.000 1.062 42 A CA -0.879 51.117 52.037 -0.069 0.000 0.945 42 A CB 0.764 19.717 19.000 -0.079 0.000 1.296 42 A HN 0.103 nan 8.150 nan 0.000 0.592 43 P HA -0.153 nan 4.420 nan 0.000 0.220 43 P C 0.429 177.714 177.300 -0.025 0.000 1.148 43 P CA 1.192 64.262 63.100 -0.051 0.000 0.803 43 P CB 0.355 32.044 31.700 -0.019 0.000 0.782 44 D N -0.259 120.132 120.400 -0.015 0.000 2.178 44 D HA -0.098 4.287 4.640 -0.426 0.000 0.202 44 D C 2.004 178.312 176.300 0.012 0.000 0.974 44 D CA 0.655 54.662 54.000 0.011 0.000 0.841 44 D CB -0.796 40.018 40.800 0.023 0.000 0.953 44 D HN 0.015 nan 8.370 nan 0.000 0.478 45 V N 0.128 120.013 119.914 -0.047 0.000 2.591 45 V HA -0.149 3.716 4.120 -0.426 0.000 0.249 45 V C 2.220 178.349 176.094 0.057 0.000 1.053 45 V CA 0.938 63.216 62.300 -0.036 0.000 1.068 45 V CB 0.037 31.672 31.823 -0.314 0.000 0.689 45 V HN -0.005 nan 8.190 nan 0.000 0.462 46 V N 0.072 119.969 119.914 -0.029 0.000 2.358 46 V HA -0.204 3.660 4.120 -0.426 0.000 0.246 46 V C 2.448 178.598 176.094 0.094 0.000 1.047 46 V CA 2.090 64.436 62.300 0.076 0.000 1.035 46 V CB -0.770 31.039 31.823 -0.023 0.000 0.658 46 V HN 0.572 nan 8.190 nan 0.000 0.452 47 L N 0.537 121.830 121.223 0.117 0.000 2.042 47 L HA -0.195 3.890 4.340 -0.426 0.000 0.210 47 L C 2.442 179.400 176.870 0.147 0.000 1.076 47 L CA 2.220 57.160 54.840 0.168 0.000 0.749 47 L CB -0.798 41.323 42.059 0.104 0.000 0.893 47 L HN 0.280 nan 8.230 nan 0.000 0.432 48 K N -1.096 119.366 120.400 0.104 0.000 2.026 48 K HA -0.145 3.920 4.320 -0.426 0.000 0.208 48 K C 1.883 178.517 176.600 0.057 0.000 1.048 48 K CA 1.910 58.246 56.287 0.081 0.000 0.929 48 K CB -0.124 32.429 32.500 0.088 0.000 0.713 48 K HN 0.303 nan 8.250 nan 0.000 0.439 49 V N 1.246 121.193 119.914 0.056 0.000 2.295 49 V HA -0.250 3.614 4.120 -0.426 0.000 0.246 49 V C 2.341 178.418 176.094 -0.028 0.000 1.049 49 V CA 1.821 64.057 62.300 -0.107 0.000 1.024 49 V CB -0.751 30.943 31.823 -0.216 0.000 0.648 49 V HN 0.421 nan 8.190 nan 0.000 0.447 50 H N 0.574 119.778 119.070 0.224 0.000 2.319 50 H HA -0.124 4.177 4.556 -0.426 0.000 0.299 50 H C 2.582 177.989 175.328 0.131 0.000 1.092 50 H CA 1.945 58.159 56.048 0.276 0.000 1.302 50 H CB -0.239 29.648 29.762 0.209 0.000 1.373 50 H HN 0.376 nan 8.280 nan 0.000 0.497 51 R N 0.489 121.108 120.500 0.199 0.000 2.091 51 R HA -0.123 3.961 4.340 -0.426 0.000 0.238 51 R C 2.729 179.045 176.300 0.028 0.000 1.136 51 R CA 1.598 57.755 56.100 0.095 0.000 0.959 51 R CB -0.182 30.155 30.300 0.062 0.000 0.856 51 R HN 0.377 nan 8.270 nan 0.000 0.437 52 S N -0.211 115.455 115.700 -0.056 0.000 2.382 52 S HA -0.187 4.028 4.470 -0.426 0.000 0.228 52 S C 1.907 176.412 174.600 -0.159 0.000 1.027 52 S CA 0.970 59.073 58.200 -0.161 0.000 0.991 52 S CB -0.550 62.478 63.200 -0.287 0.000 0.823 52 S HN 0.407 nan 8.310 nan 0.000 0.469 53 Y N 1.191 121.472 120.300 -0.031 0.000 2.220 53 Y HA 0.040 4.334 4.550 -0.426 0.000 0.291 53 Y C 2.607 178.496 175.900 -0.018 0.000 1.129 53 Y CA 0.644 58.715 58.100 -0.047 0.000 1.161 53 Y CB -0.172 38.266 38.460 -0.037 0.000 0.997 53 Y HN 0.228 nan 8.280 nan 0.000 0.522 54 I N 0.372 121.037 120.570 0.158 0.000 2.163 54 I HA -0.286 3.628 4.170 -0.426 0.000 0.243 54 I C 2.484 178.626 176.117 0.041 0.000 1.085 54 I CA 1.560 62.907 61.300 0.079 0.000 1.347 54 I CB -1.021 37.013 38.000 0.057 0.000 1.044 54 I HN 0.369 nan 8.210 nan 0.000 0.408 55 E N 1.161 121.376 120.200 0.024 0.000 2.110 55 E HA -0.163 3.931 4.350 -0.426 0.000 0.193 55 E C 2.029 178.626 176.600 -0.005 0.000 0.988 55 E CA 1.234 57.634 56.400 -0.000 0.000 0.804 55 E CB 0.137 29.826 29.700 -0.018 0.000 0.745 55 E HN 0.345 nan 8.360 nan 0.000 0.458 56 S N -1.031 114.670 115.700 0.002 0.000 2.561 56 S HA 0.113 4.327 4.470 -0.426 0.000 0.225 56 S C 1.297 175.903 174.600 0.010 0.000 0.977 56 S CA 0.784 58.980 58.200 -0.007 0.000 0.926 56 S CB 0.395 63.590 63.200 -0.007 0.000 0.769 56 S HN 0.558 nan 8.310 nan 0.000 0.533 57 G N 0.619 109.436 108.800 0.028 0.000 2.260 57 G HA2 -0.179 3.526 3.960 -0.426 0.000 0.179 57 G HA3 -0.179 3.526 3.960 -0.426 0.000 0.179 57 G C 0.082 175.007 174.900 0.042 0.000 1.002 57 G CA -0.219 44.900 45.100 0.031 0.000 0.677 57 G HN 0.400 nan 8.290 nan 0.000 0.486 58 S N 1.229 116.962 115.700 0.055 0.000 2.549 58 S HA 0.324 4.538 4.470 -0.426 0.000 0.286 58 S C 0.714 175.307 174.600 -0.011 0.000 1.314 58 S CA 0.211 58.430 58.200 0.032 0.000 1.062 58 S CB 1.115 64.334 63.200 0.032 0.000 0.865 58 S HN 0.302 nan 8.310 nan 0.000 0.498 59 D N 0.954 121.328 120.400 -0.043 0.000 2.366 59 D HA 0.127 4.511 4.640 -0.426 0.000 0.205 59 D C -0.048 176.149 176.300 -0.172 0.000 1.022 59 D CA 0.662 54.610 54.000 -0.086 0.000 0.868 59 D CB 0.486 41.238 40.800 -0.079 0.000 0.953 59 D HN 0.246 nan 8.370 nan 0.000 0.514 60 V N 2.039 121.831 119.914 -0.204 0.000 2.760 60 V HA 0.430 4.294 4.120 -0.426 0.000 0.309 60 V C -0.173 175.776 176.094 -0.242 0.000 1.077 60 V CA -1.042 61.036 62.300 -0.369 0.000 0.910 60 V CB 2.637 34.095 31.823 -0.608 0.000 1.008 60 V HN -0.025 nan 8.190 nan 0.000 0.424 61 I N 1.608 122.037 120.570 -0.235 0.000 2.785 61 I HA 0.737 4.651 4.170 -0.426 0.000 0.302 61 I C -1.114 174.943 176.117 -0.100 0.000 1.069 61 I CA -1.010 60.241 61.300 -0.082 0.000 1.045 61 I CB 2.207 40.206 38.000 -0.002 0.000 1.236 61 I HN 0.392 nan 8.210 nan 0.000 0.429 62 L N 3.138 124.357 121.223 -0.006 0.000 2.325 62 L HA 0.477 4.562 4.340 -0.426 0.000 0.279 62 L C 0.638 177.453 176.870 -0.093 0.000 1.054 62 L CA -0.727 54.096 54.840 -0.027 0.000 0.804 62 L CB 1.821 43.879 42.059 -0.003 0.000 1.200 62 L HN 0.777 nan 8.230 nan 0.000 0.436 63 T N -1.517 113.006 114.554 -0.052 0.000 2.898 63 T HA 0.034 4.129 4.350 -0.426 0.000 0.301 63 T C 0.381 175.046 174.700 -0.058 0.000 1.049 63 T CA -0.679 61.402 62.100 -0.031 0.000 1.095 63 T CB 0.592 69.453 68.868 -0.011 0.000 0.976 63 T HN 0.512 nan 8.240 nan 0.000 0.539 64 N N 1.567 120.255 118.700 -0.020 0.000 3.178 64 N HA 0.131 4.615 4.740 -0.426 0.000 0.300 64 N C 0.616 176.149 175.510 0.039 0.000 1.242 64 N CA -0.192 52.838 53.050 -0.033 0.000 1.192 64 N CB -0.590 37.909 38.487 0.020 0.000 1.463 64 N HN 0.845 nan 8.380 nan 0.000 0.539 65 T N -2.470 112.121 114.554 0.062 0.000 3.332 65 T HA 0.082 4.176 4.350 -0.426 0.000 0.304 65 T C 1.140 175.914 174.700 0.124 0.000 0.971 65 T CA -0.521 61.623 62.100 0.074 0.000 0.954 65 T CB -1.109 67.783 68.868 0.040 0.000 1.175 65 T HN 0.202 nan 8.240 nan 0.000 0.519 66 F N 3.178 123.141 119.950 0.021 0.000 2.115 66 F HA 0.068 4.339 4.527 -0.426 0.000 0.300 66 F C 2.020 177.858 175.800 0.062 0.000 1.092 66 F CA 2.005 60.032 58.000 0.045 0.000 1.245 66 F CB -0.261 38.764 39.000 0.043 0.000 0.995 66 F HN 0.376 nan 8.300 nan 0.000 0.481 67 G N -0.846 108.008 108.800 0.091 0.000 3.284 67 G HA2 0.323 4.028 3.960 -0.426 0.000 0.236 67 G HA3 0.323 4.028 3.960 -0.426 0.000 0.236 67 G C 0.361 175.256 174.900 -0.008 0.000 1.158 67 G CA 0.241 45.334 45.100 -0.012 0.000 0.774 67 G HN 0.503 nan 8.290 nan 0.000 0.545 68 A N 1.581 124.405 122.820 0.007 0.000 3.091 68 A HA 0.585 4.649 4.320 -0.426 0.000 0.264 68 A C 0.712 178.305 177.584 0.016 0.000 1.673 68 A CA 0.090 52.135 52.037 0.013 0.000 1.362 68 A CB -0.754 18.259 19.000 0.021 0.000 1.137 68 A HN 0.385 nan 8.150 nan 0.000 0.617 69 T N -2.193 112.359 114.554 -0.004 0.000 2.906 69 T HA 0.621 4.715 4.350 -0.426 0.000 0.295 69 T C 0.125 174.793 174.700 -0.054 0.000 1.075 69 T CA -0.904 61.178 62.100 -0.031 0.000 1.005 69 T CB 1.306 70.126 68.868 -0.081 0.000 1.136 69 T HN 0.628 nan 8.240 nan 0.000 0.498 73 L N 1.933 123.197 121.223 0.069 0.000 2.131 73 L HA -0.038 4.047 4.340 -0.426 0.000 0.210 73 L C 2.468 179.393 176.870 0.092 0.000 1.092 73 L CA 1.498 56.402 54.840 0.105 0.000 0.759 73 L CB -0.347 41.737 42.059 0.041 0.000 0.903 73 L HN 0.248 nan 8.230 nan 0.000 0.435 74 R N 1.114 121.630 120.500 0.025 0.000 2.127 74 R HA -0.198 3.887 4.340 -0.426 0.000 0.238 74 R C 1.945 178.227 176.300 -0.030 0.000 1.134 74 R CA 1.440 57.536 56.100 -0.007 0.000 0.975 74 R CB -0.009 30.270 30.300 -0.035 0.000 0.865 74 R HN 0.282 nan 8.270 nan 0.000 0.447 75 K N -1.047 119.317 120.400 -0.059 0.000 2.504 75 K HA -0.084 3.980 4.320 -0.426 0.000 0.195 75 K C 0.539 176.926 176.600 -0.354 0.000 1.036 75 K CA 1.025 57.195 56.287 -0.195 0.000 0.984 75 K CB 0.109 32.468 32.500 -0.236 0.000 0.788 75 K HN 0.443 nan 8.250 nan 0.000 0.488 76 H N -1.574 117.493 119.070 -0.006 0.000 2.784 76 H HA 0.211 4.511 4.556 -0.426 0.000 0.273 76 H C 0.711 176.037 175.328 -0.003 0.000 1.112 76 H CA 0.214 56.262 56.048 0.000 0.000 1.162 76 H CB 1.383 31.149 29.762 0.007 0.000 1.586 76 H HN 0.239 nan 8.280 nan 0.000 0.548 77 G N 1.231 110.070 108.800 0.065 0.000 2.198 77 G HA2 -0.284 3.420 3.960 -0.426 0.000 0.260 77 G HA3 -0.284 3.420 3.960 -0.426 0.000 0.260 77 G C 0.447 175.373 174.900 0.044 0.000 1.025 77 G CA 0.557 45.681 45.100 0.038 0.000 0.769 77 G HN 0.434 nan 8.290 nan 0.000 0.507 78 L N 0.060 121.318 121.223 0.058 0.000 3.014 78 L HA 0.261 4.345 4.340 -0.426 0.000 0.263 78 L C 2.180 179.063 176.870 0.021 0.000 1.207 78 L CA 0.548 55.411 54.840 0.037 0.000 1.017 78 L CB 0.200 42.282 42.059 0.039 0.000 1.360 78 L HN 0.538 nan 8.230 nan 0.000 0.560 79 E N -0.268 119.941 120.200 0.015 0.000 2.204 79 E HA -0.242 3.852 4.350 -0.426 0.000 0.195 79 E C 0.594 177.192 176.600 -0.003 0.000 0.990 79 E CA 1.429 57.830 56.400 0.001 0.000 0.821 79 E CB 0.008 29.701 29.700 -0.010 0.000 0.750 79 E HN 0.358 nan 8.360 nan 0.000 0.477 80 D N 0.676 121.076 120.400 -0.001 0.000 2.348 80 D HA -0.046 4.339 4.640 -0.426 0.000 0.216 80 D C 0.977 177.276 176.300 -0.002 0.000 0.970 80 D CA 0.651 54.649 54.000 -0.003 0.000 0.889 80 D CB 0.160 40.959 40.800 -0.002 0.000 0.912 80 D HN 0.101 nan 8.370 nan 0.000 0.524 81 K N 0.307 120.706 120.400 -0.001 0.000 2.372 81 K HA 0.113 4.177 4.320 -0.426 0.000 0.200 81 K C 1.634 178.232 176.600 -0.003 0.000 1.022 81 K CA -0.276 56.010 56.287 -0.002 0.000 1.125 81 K CB 0.278 32.776 32.500 -0.003 0.000 0.855 81 K HN 0.130 nan 8.250 nan 0.000 0.524 82 L N 1.855 123.076 121.223 -0.003 0.000 1.990 82 L HA -0.242 3.842 4.340 -0.426 0.000 0.213 82 L C 1.731 178.600 176.870 -0.002 0.000 1.072 82 L CA 2.156 56.995 54.840 -0.003 0.000 0.755 82 L CB -0.564 41.490 42.059 -0.007 0.000 0.889 82 L HN 0.184 nan 8.230 nan 0.000 0.432 83 D N -0.709 119.689 120.400 -0.002 0.000 2.092 83 D HA -0.147 4.237 4.640 -0.426 0.000 0.193 83 D C -0.719 175.581 176.300 -0.001 0.000 0.994 83 D CA 1.970 55.970 54.000 -0.001 0.000 0.828 83 D CB -0.627 40.173 40.800 -0.001 0.000 0.963 83 D HN 0.366 nan 8.370 nan 0.000 0.450 84 P HA -0.094 nan 4.420 nan 0.000 0.219 84 P C 1.625 178.922 177.300 -0.005 0.000 1.150 84 P CA 0.935 64.033 63.100 -0.003 0.000 0.814 84 P CB 0.012 31.709 31.700 -0.004 0.000 0.787 85 I N -0.469 120.098 120.570 -0.006 0.000 2.142 85 I HA -0.197 3.717 4.170 -0.426 0.000 0.240 85 I C 2.516 178.633 176.117 -0.001 0.000 1.078 85 I CA 1.377 62.672 61.300 -0.008 0.000 1.343 85 I CB -0.581 37.414 38.000 -0.009 0.000 1.046 85 I HN -0.185 nan 8.210 nan 0.000 0.405 86 V N 0.699 120.615 119.914 0.003 0.000 2.323 86 V HA -0.216 3.648 4.120 -0.426 0.000 0.244 86 V C 2.493 178.590 176.094 0.006 0.000 1.041 86 V CA 1.700 64.005 62.300 0.007 0.000 1.025 86 V CB -0.750 31.079 31.823 0.009 0.000 0.656 86 V HN 0.357 nan 8.190 nan 0.000 0.451 87 R N 0.344 120.846 120.500 0.004 0.000 2.081 87 R HA -0.133 3.951 4.340 -0.426 0.000 0.235 87 R C 2.206 178.508 176.300 0.004 0.000 1.131 87 R CA 1.630 57.732 56.100 0.003 0.000 0.960 87 R CB -0.487 29.814 30.300 0.003 0.000 0.856 87 R HN 0.484 nan 8.270 nan 0.000 0.436 88 N N 0.951 119.653 118.700 0.003 0.000 2.166 88 N HA -0.121 4.364 4.740 -0.426 0.000 0.186 88 N C 1.651 177.169 175.510 0.015 0.000 1.019 88 N CA 1.495 54.549 53.050 0.005 0.000 0.856 88 N CB -0.363 38.123 38.487 -0.001 0.000 0.993 88 N HN 0.228 nan 8.380 nan 0.000 0.426 89 A N 0.434 123.264 122.820 0.017 0.000 1.902 89 A HA -0.098 3.967 4.320 -0.426 0.000 0.217 89 A C 2.417 180.017 177.584 0.027 0.000 1.181 89 A CA 1.474 53.533 52.037 0.037 0.000 0.623 89 A CB -0.799 18.219 19.000 0.030 0.000 0.818 89 A HN 0.110 nan 8.150 nan 0.000 0.443 90 V N -0.108 119.809 119.914 0.006 0.000 2.358 90 V HA -0.248 3.616 4.120 -0.426 0.000 0.246 90 V C 2.605 178.689 176.094 -0.016 0.000 1.047 90 V CA 2.158 64.452 62.300 -0.011 0.000 1.035 90 V CB -0.859 30.960 31.823 -0.006 0.000 0.658 90 V HN 0.516 nan 8.190 nan 0.000 0.452 91 R N -0.209 120.290 120.500 -0.003 0.000 2.081 91 R HA -0.098 3.986 4.340 -0.426 0.000 0.235 91 R C 2.253 178.554 176.300 0.002 0.000 1.131 91 R CA 1.718 57.817 56.100 -0.002 0.000 0.960 91 R CB -0.438 29.865 30.300 0.004 0.000 0.856 91 R HN 0.437 nan 8.270 nan 0.000 0.436 92 I N 0.438 121.022 120.570 0.022 0.000 2.202 92 I HA -0.244 3.671 4.170 -0.426 0.000 0.242 92 I C 2.606 178.738 176.117 0.026 0.000 1.091 92 I CA 1.241 62.576 61.300 0.058 0.000 1.368 92 I CB -0.388 37.682 38.000 0.116 0.000 1.058 92 I HN 0.194 nan 8.210 nan 0.000 0.410 93 A N 0.659 123.434 122.820 -0.076 0.000 1.902 93 A HA -0.246 3.818 4.320 -0.426 0.000 0.217 93 A C 2.350 179.811 177.584 -0.206 0.000 1.181 93 A CA 1.844 53.657 52.037 -0.374 0.000 0.623 93 A CB -0.559 18.185 19.000 -0.427 0.000 0.818 93 A HN 0.288 nan 8.150 nan 0.000 0.443 94 R N -0.195 120.242 120.500 -0.106 0.000 2.096 94 R HA -0.097 3.987 4.340 -0.426 0.000 0.235 94 R C 2.338 178.610 176.300 -0.046 0.000 1.127 94 R CA 1.795 57.853 56.100 -0.069 0.000 0.968 94 R CB -0.383 29.893 30.300 -0.039 0.000 0.861 94 R HN 0.564 nan 8.270 nan 0.000 0.440 95 R N -0.495 119.989 120.500 -0.026 0.000 2.096 95 R HA -0.069 4.015 4.340 -0.426 0.000 0.235 95 R C 1.883 178.182 176.300 -0.001 0.000 1.127 95 R CA 1.550 57.647 56.100 -0.006 0.000 0.968 95 R CB -0.282 30.025 30.300 0.012 0.000 0.861 95 R HN 0.307 nan 8.270 nan 0.000 0.440 96 A N 0.416 123.234 122.820 -0.003 0.000 1.968 96 A HA 0.048 4.112 4.320 -0.426 0.000 0.217 96 A C 2.261 179.840 177.584 -0.007 0.000 1.169 96 A CA 1.217 53.266 52.037 0.021 0.000 0.638 96 A CB -0.489 18.563 19.000 0.087 0.000 0.812 96 A HN 0.504 nan 8.150 nan 0.000 0.446 97 A N -1.239 121.550 122.820 -0.052 0.000 2.015 97 A HA 0.355 4.420 4.320 -0.426 0.000 0.219 97 A C 2.132 179.692 177.584 -0.039 0.000 1.163 97 A CA 1.717 53.720 52.037 -0.057 0.000 0.646 97 A CB -1.151 17.792 19.000 -0.095 0.000 0.806 97 A HN 1.915 nan 8.150 nan 0.000 0.448 98 G N -0.573 108.209 108.800 -0.030 0.000 2.565 98 G HA2 -0.358 3.347 3.960 -0.426 0.000 0.295 98 G HA3 -0.358 3.347 3.960 -0.426 0.000 0.295 98 G C 0.585 175.467 174.900 -0.030 0.000 1.165 98 G CA 0.525 45.611 45.100 -0.023 0.000 0.977 98 G HN 0.468 nan 8.290 nan 0.000 0.546 99 E N 0.929 121.110 120.200 -0.031 0.000 2.479 99 E HA 0.144 4.238 4.350 -0.426 0.000 0.193 99 E C 0.735 177.304 176.600 -0.051 0.000 1.049 99 E CA -0.127 56.252 56.400 -0.035 0.000 0.870 99 E CB 0.181 29.864 29.700 -0.028 0.000 0.944 99 E HN 0.166 nan 8.360 nan 0.000 0.492 100 K N 0.771 121.135 120.400 -0.061 0.000 2.149 100 K HA 0.210 4.275 4.320 -0.426 0.000 0.245 100 K C 0.217 176.744 176.600 -0.122 0.000 1.024 100 K CA -0.091 56.142 56.287 -0.090 0.000 0.899 100 K CB 0.319 32.768 32.500 -0.086 0.000 1.038 100 K HN -0.026 nan 8.250 nan 0.000 0.496 101 L N 0.899 122.009 121.223 -0.188 0.000 2.397 101 L HA 0.265 4.350 4.340 -0.426 0.000 0.271 101 L C -0.300 176.393 176.870 -0.294 0.000 1.148 101 L CA -0.790 53.900 54.840 -0.250 0.000 0.825 101 L CB 0.843 42.655 42.059 -0.411 0.000 1.117 101 L HN 0.085 nan 8.230 nan 0.000 0.456 102 V N 3.396 123.206 119.914 -0.173 0.000 2.407 102 V HA 0.397 4.262 4.120 -0.426 0.000 0.291 102 V C -0.541 175.622 176.094 0.114 0.000 1.018 102 V CA -0.442 61.790 62.300 -0.113 0.000 0.842 102 V CB 1.490 33.266 31.823 -0.077 0.000 0.996 102 V HN 0.323 nan 8.190 nan 0.000 0.426 103 F N 2.533 122.435 119.950 -0.081 0.000 2.436 103 F HA 0.656 4.928 4.527 -0.425 0.000 0.340 103 F C 0.975 176.723 175.800 -0.088 0.000 1.113 103 F CA -1.552 56.404 58.000 -0.074 0.000 1.022 103 F CB 1.721 40.683 39.000 -0.063 0.000 1.128 103 F HN 0.543 nan 8.300 nan 0.000 0.466 104 G N 1.748 110.598 108.800 0.082 0.000 2.361 104 G HA2 0.250 3.954 3.960 -0.426 0.000 0.260 104 G HA3 0.250 3.954 3.960 -0.426 0.000 0.260 104 G C -0.892 173.965 174.900 -0.071 0.000 1.261 104 G CA -0.232 44.859 45.100 -0.016 0.000 0.897 104 G HN 0.538 nan 8.290 nan 0.000 0.499 105 D N 1.712 122.094 120.400 -0.031 0.000 2.280 105 D HA 0.435 4.819 4.640 -0.426 0.000 0.236 105 D C -0.102 176.198 176.300 -0.000 0.000 1.082 105 D CA -0.373 53.624 54.000 -0.006 0.000 0.834 105 D CB 0.731 41.574 40.800 0.071 0.000 1.100 105 D HN 0.205 nan 8.370 nan 0.000 0.486 106 I N 3.162 123.701 120.570 -0.052 0.000 2.447 106 I HA 0.509 4.423 4.170 -0.426 0.000 0.287 106 I C 0.789 177.006 176.117 0.166 0.000 1.023 106 I CA -0.908 60.424 61.300 0.053 0.000 1.083 106 I CB 2.165 40.220 38.000 0.091 0.000 1.245 106 I HN 0.379 nan 8.210 nan 0.000 0.434 107 G N 6.068 114.728 108.800 -0.232 0.000 2.521 107 G HA2 0.689 4.394 3.960 -0.426 0.000 0.323 107 G HA3 0.689 4.394 3.960 -0.426 0.000 0.323 107 G C -2.809 171.784 174.900 -0.511 0.000 1.211 107 G CA -1.389 43.285 45.100 -0.710 0.000 0.979 107 G HN 0.302 nan 8.290 nan 0.000 0.490 108 P HA 0.109 nan 4.420 nan 0.000 0.274 108 P C 0.859 177.977 177.300 -0.303 0.000 1.256 108 P CA 0.117 62.712 63.100 -0.841 0.000 0.795 108 P CB 1.135 32.199 31.700 -1.060 0.000 1.038 109 T N -4.164 110.332 114.554 -0.097 0.000 3.043 109 T HA 0.186 4.280 4.350 -0.426 0.000 0.263 109 T C 1.393 176.085 174.700 -0.014 0.000 1.094 109 T CA 0.929 63.017 62.100 -0.020 0.000 1.127 109 T CB -1.045 67.867 68.868 0.073 0.000 0.905 109 T HN 0.710 nan 8.240 nan 0.000 0.490 110 G N 0.922 109.706 108.800 -0.026 0.000 2.175 110 G HA2 -0.175 3.530 3.960 -0.426 0.000 0.244 110 G HA3 -0.175 3.530 3.960 -0.426 0.000 0.244 110 G C -0.268 174.648 174.900 0.027 0.000 0.982 110 G CA -0.065 45.032 45.100 -0.005 0.000 0.641 110 G HN 0.579 nan 8.290 nan 0.000 0.527 111 E N 0.381 120.633 120.200 0.085 0.000 2.151 111 E HA 0.549 4.643 4.350 -0.426 0.000 0.275 111 E C 0.650 177.381 176.600 0.219 0.000 0.936 111 E CA -0.604 55.867 56.400 0.119 0.000 0.777 111 E CB 1.554 31.309 29.700 0.092 0.000 1.108 111 E HN 0.378 nan 8.360 nan 0.000 0.401 112 L N 4.819 126.118 121.223 0.126 0.000 2.417 112 L HA 0.242 4.327 4.340 -0.426 0.000 0.268 112 L C -1.798 175.179 176.870 0.178 0.000 1.158 112 L CA -1.609 53.297 54.840 0.109 0.000 0.819 112 L CB 0.355 42.419 42.059 0.008 0.000 1.112 112 L HN 0.186 nan 8.230 nan 0.000 0.458 113 P HA -0.044 nan 4.420 nan 0.000 0.274 113 P C -1.038 176.252 177.300 -0.017 0.000 1.231 113 P CA -0.283 62.942 63.100 0.208 0.000 0.790 113 P CB 0.501 32.272 31.700 0.120 0.000 0.951 114 Y N 4.854 125.116 120.300 -0.064 0.000 2.497 114 Y HA 0.071 4.365 4.550 -0.427 0.000 0.334 114 Y C -1.181 174.627 175.900 -0.153 0.000 1.199 114 Y CA -1.139 56.908 58.100 -0.088 0.000 1.425 114 Y CB 0.370 38.806 38.460 -0.040 0.000 1.291 114 Y HN 0.309 nan 8.280 nan 0.000 0.562 115 P HA -0.023 nan 4.420 nan 0.000 0.255 115 P C 0.936 177.999 177.300 -0.396 0.000 1.248 115 P CA 0.810 63.381 63.100 -0.882 0.000 0.807 115 P CB 0.280 31.496 31.700 -0.807 0.000 1.150 116 L N -1.330 119.705 121.223 -0.312 0.000 2.201 116 L HA 0.059 4.144 4.340 -0.426 0.000 0.212 116 L C 1.697 178.504 176.870 -0.106 0.000 1.105 116 L CA 1.301 56.030 54.840 -0.185 0.000 0.775 116 L CB -0.820 41.125 42.059 -0.190 0.000 0.913 116 L HN 0.101 nan 8.230 nan 0.000 0.440 117 G N -1.449 107.305 108.800 -0.076 0.000 3.247 117 G HA2 0.336 4.041 3.960 -0.426 0.000 0.226 117 G HA3 0.336 4.041 3.960 -0.426 0.000 0.226 117 G C 0.137 175.078 174.900 0.069 0.000 1.220 117 G CA 0.479 45.577 45.100 -0.004 0.000 0.875 117 G HN 0.037 nan 8.290 nan 0.000 0.606 118 S N -1.225 114.520 115.700 0.074 0.000 2.701 118 S HA 0.269 4.483 4.470 -0.426 0.000 0.242 118 S C 0.224 174.826 174.600 0.004 0.000 1.025 118 S CA -0.029 58.249 58.200 0.131 0.000 1.016 118 S CB 0.363 63.590 63.200 0.045 0.000 0.977 118 S HN 0.408 nan 8.310 nan 0.000 0.546 119 T N 3.384 117.900 114.554 -0.065 0.000 2.806 119 T HA 0.517 4.611 4.350 -0.426 0.000 0.290 119 T C -0.138 174.461 174.700 -0.169 0.000 0.966 119 T CA -0.384 61.541 62.100 -0.291 0.000 1.060 119 T CB 0.933 69.343 68.868 -0.764 0.000 0.927 119 T HN 0.276 nan 8.240 nan 0.000 0.485 120 L N 2.650 123.767 121.223 -0.177 0.000 2.379 120 L HA 0.390 4.475 4.340 -0.426 0.000 0.269 120 L C 1.555 178.491 176.870 0.111 0.000 1.084 120 L CA -0.783 54.058 54.840 0.001 0.000 0.802 120 L CB 0.554 42.586 42.059 -0.045 0.000 1.175 120 L HN 0.643 nan 8.230 nan 0.000 0.448 121 F N 1.441 121.492 119.950 0.168 0.000 2.087 121 F HA -0.322 3.951 4.527 -0.424 0.000 0.299 121 F C 2.328 178.270 175.800 0.237 0.000 1.100 121 F CA 2.214 60.388 58.000 0.291 0.000 1.226 121 F CB 0.125 39.235 39.000 0.183 0.000 0.983 121 F HN 0.684 nan 8.300 nan 0.000 0.479 122 E N 0.669 121.042 120.200 0.288 0.000 2.118 122 E HA -0.283 3.811 4.350 -0.426 0.000 0.195 122 E C 2.109 178.749 176.600 0.066 0.000 0.992 122 E CA 1.851 58.350 56.400 0.164 0.000 0.804 122 E CB -0.478 29.297 29.700 0.124 0.000 0.741 122 E HN 0.685 nan 8.360 nan 0.000 0.458 123 E N -1.281 118.891 120.200 -0.046 0.000 2.106 123 E HA -0.153 3.942 4.350 -0.426 0.000 0.192 123 E C 1.833 178.339 176.600 -0.156 0.000 0.984 123 E CA 0.917 57.233 56.400 -0.140 0.000 0.806 123 E CB -0.249 29.292 29.700 -0.266 0.000 0.750 123 E HN 0.388 nan 8.360 nan 0.000 0.458 124 F N -0.441 119.440 119.950 -0.116 0.000 2.134 124 F HA -0.193 4.078 4.527 -0.427 0.000 0.299 124 F C 2.319 178.042 175.800 -0.129 0.000 1.097 124 F CA 1.200 59.106 58.000 -0.157 0.000 1.264 124 F CB -0.380 38.611 39.000 -0.015 0.000 1.001 124 F HN 0.164 nan 8.300 nan 0.000 0.479 125 Y N 1.371 121.624 120.300 -0.079 0.000 2.128 125 Y HA -0.267 4.029 4.550 -0.425 0.000 0.284 125 Y C 2.198 178.104 175.900 0.008 0.000 1.154 125 Y CA 2.003 60.052 58.100 -0.086 0.000 1.149 125 Y CB -0.535 37.782 38.460 -0.238 0.000 0.976 125 Y HN 0.084 nan 8.280 nan 0.000 0.505 126 E N -0.293 119.945 120.200 0.062 0.000 2.150 126 E HA -0.210 3.885 4.350 -0.426 0.000 0.193 126 E C 1.862 178.385 176.600 -0.128 0.000 0.985 126 E CA 1.014 57.394 56.400 -0.034 0.000 0.814 126 E CB -0.260 29.473 29.700 0.055 0.000 0.752 126 E HN 0.540 nan 8.360 nan 0.000 0.466 127 N N 0.365 118.951 118.700 -0.190 0.000 2.058 127 N HA -0.180 4.305 4.740 -0.426 0.000 0.191 127 N C 1.383 176.709 175.510 -0.307 0.000 1.037 127 N CA 1.351 54.219 53.050 -0.304 0.000 0.848 127 N CB -0.131 38.064 38.487 -0.488 0.000 1.021 127 N HN -0.004 nan 8.380 nan 0.000 0.422 128 F N 0.816 120.744 119.950 -0.036 0.000 2.186 128 F HA 0.126 4.397 4.527 -0.426 0.000 0.299 128 F C 2.565 178.329 175.800 -0.060 0.000 1.090 128 F CA 0.761 58.758 58.000 -0.006 0.000 1.307 128 F CB -0.707 38.282 39.000 -0.019 0.000 1.019 128 F HN 0.075 nan 8.300 nan 0.000 0.489 129 R N 0.875 121.343 120.500 -0.052 0.000 2.096 129 R HA -0.251 3.834 4.340 -0.426 0.000 0.240 129 R C 2.229 178.511 176.300 -0.030 0.000 1.139 129 R CA 2.109 58.136 56.100 -0.122 0.000 0.952 129 R CB -0.515 29.599 30.300 -0.309 0.000 0.854 129 R HN 0.403 nan 8.270 nan 0.000 0.436 130 E N -0.750 119.429 120.200 -0.036 0.000 2.070 130 E HA -0.192 3.903 4.350 -0.426 0.000 0.197 130 E C 1.534 178.140 176.600 0.011 0.000 1.004 130 E CA 2.069 58.460 56.400 -0.015 0.000 0.805 130 E CB -0.038 29.643 29.700 -0.031 0.000 0.744 130 E HN 0.376 nan 8.360 nan 0.000 0.451 131 T N 0.163 114.739 114.554 0.037 0.000 2.777 131 T HA -0.097 3.997 4.350 -0.426 0.000 0.266 131 T C 1.894 176.628 174.700 0.056 0.000 1.040 131 T CA 1.135 63.269 62.100 0.056 0.000 1.141 131 T CB -0.113 68.814 68.868 0.099 0.000 0.868 131 T HN 0.028 nan 8.240 nan 0.000 0.444 132 V N 1.631 121.594 119.914 0.081 0.000 2.332 132 V HA -0.203 3.662 4.120 -0.426 0.000 0.248 132 V C 2.453 178.564 176.094 0.027 0.000 1.055 132 V CA 1.730 64.062 62.300 0.053 0.000 1.038 132 V CB -0.621 31.252 31.823 0.083 0.000 0.651 132 V HN 0.562 nan 8.190 nan 0.000 0.450 133 E N -0.075 120.140 120.200 0.024 0.000 2.070 133 E HA -0.165 3.930 4.350 -0.426 0.000 0.197 133 E C 1.021 177.629 176.600 0.013 0.000 1.004 133 E CA 1.004 57.414 56.400 0.017 0.000 0.805 133 E CB -0.167 29.540 29.700 0.013 0.000 0.744 133 E HN 0.536 nan 8.360 nan 0.000 0.451 137 E N 1.017 121.223 120.200 0.010 0.000 2.085 137 E HA -0.216 3.879 4.350 -0.426 0.000 0.194 137 E C 1.757 178.361 176.600 0.008 0.000 0.994 137 E CA 1.613 58.019 56.400 0.010 0.000 0.801 137 E CB 0.041 29.746 29.700 0.009 0.000 0.743 137 E HN 0.531 nan 8.360 nan 0.000 0.453 138 E N -0.409 119.795 120.200 0.006 0.000 2.358 138 E HA 0.014 4.109 4.350 -0.426 0.000 0.195 138 E C 0.551 177.154 176.600 0.004 0.000 1.010 138 E CA 0.707 57.109 56.400 0.004 0.000 0.856 138 E CB 0.543 30.244 29.700 0.003 0.000 0.795 138 E HN 0.304 nan 8.360 nan 0.000 0.504 139 G N 1.272 110.077 108.800 0.007 0.000 2.894 139 G HA2 -0.152 3.552 3.960 -0.426 0.000 0.263 139 G HA3 -0.152 3.552 3.960 -0.426 0.000 0.263 139 G C 0.017 174.925 174.900 0.014 0.000 1.013 139 G CA 0.111 45.217 45.100 0.010 0.000 1.226 139 G HN 0.185 nan 8.290 nan 0.000 0.563 140 V N -1.370 118.558 119.914 0.023 0.000 2.994 140 V HA 0.832 4.697 4.120 -0.426 0.000 0.318 140 V C 0.569 176.706 176.094 0.072 0.000 1.085 140 V CA -0.547 61.780 62.300 0.045 0.000 0.998 140 V CB 2.185 34.032 31.823 0.040 0.000 1.063 140 V HN 0.234 nan 8.190 nan 0.000 0.447 141 D N 1.375 121.860 120.400 0.141 0.000 2.339 141 D HA 0.424 4.809 4.640 -0.426 0.000 0.217 141 D C 0.651 177.079 176.300 0.212 0.000 1.050 141 D CA 1.323 55.432 54.000 0.180 0.000 0.856 141 D CB 0.985 41.898 40.800 0.187 0.000 0.922 141 D HN 1.085 nan 8.370 nan 0.000 0.518 142 G N 0.045 108.898 108.800 0.088 0.000 2.338 142 G HA2 0.389 4.093 3.960 -0.426 0.000 0.295 142 G HA3 0.389 4.093 3.960 -0.426 0.000 0.295 142 G C -1.791 172.921 174.900 -0.313 0.000 1.461 142 G CA -0.819 44.102 45.100 -0.299 0.000 0.817 142 G HN 0.006 nan 8.290 nan 0.000 0.556 143 I N 0.830 121.159 120.570 -0.401 0.000 2.533 143 I HA 0.544 4.458 4.170 -0.426 0.000 0.290 143 I C -0.785 175.024 176.117 -0.514 0.000 1.056 143 I CA -0.805 60.251 61.300 -0.407 0.000 1.057 143 I CB 2.158 39.922 38.000 -0.394 0.000 1.240 143 I HN 0.533 nan 8.210 nan 0.000 0.423 144 I N 5.590 125.869 120.570 -0.485 0.000 2.436 144 I HA 0.431 4.346 4.170 -0.426 0.000 0.289 144 I C -1.398 174.421 176.117 -0.496 0.000 1.010 144 I CA -0.497 60.555 61.300 -0.414 0.000 1.098 144 I CB 1.565 39.442 38.000 -0.206 0.000 1.266 144 I HN 0.362 nan 8.210 nan 0.000 0.434 145 F N 6.654 126.475 119.950 -0.215 0.000 2.335 145 F HA 0.379 4.650 4.527 -0.425 0.000 0.365 145 F C 0.494 176.277 175.800 -0.028 0.000 1.122 145 F CA -0.414 57.470 58.000 -0.194 0.000 1.151 145 F CB 0.726 39.327 39.000 -0.665 0.000 1.282 145 F HN 0.406 nan 8.300 nan 0.000 0.513 146 E N 1.125 121.519 120.200 0.323 0.000 2.277 146 E HA 0.264 4.359 4.350 -0.426 0.000 0.274 146 E C 0.255 177.182 176.600 0.545 0.000 1.022 146 E CA -0.246 56.379 56.400 0.375 0.000 0.853 146 E CB 1.316 31.251 29.700 0.392 0.000 1.086 146 E HN 0.687 nan 8.360 nan 0.000 0.397 147 T N 0.547 115.347 114.554 0.409 0.000 4.331 147 T HA -0.234 3.860 4.350 -0.426 0.000 0.323 147 T C -0.060 174.709 174.700 0.114 0.000 0.836 147 T CA 0.532 62.788 62.100 0.261 0.000 1.985 147 T CB -1.816 67.280 68.868 0.380 0.000 1.919 147 T HN 0.301 nan 8.240 nan 0.000 0.905 148 F N 1.295 121.197 119.950 -0.081 0.000 2.471 148 F HA 0.445 4.716 4.527 -0.426 0.000 0.353 148 F C 1.617 177.257 175.800 -0.266 0.000 1.113 148 F CA -0.204 57.687 58.000 -0.182 0.000 1.262 148 F CB 1.224 40.064 39.000 -0.266 0.000 1.146 148 F HN 0.014 nan 8.300 nan 0.000 0.578 149 S N -0.013 115.608 115.700 -0.132 0.000 2.526 149 S HA 0.044 4.258 4.470 -0.426 0.000 0.220 149 S C -0.453 174.087 174.600 -0.101 0.000 1.017 149 S CA -0.180 57.928 58.200 -0.154 0.000 0.930 149 S CB 0.003 63.134 63.200 -0.115 0.000 0.856 149 S HN 0.692 nan 8.310 nan 0.000 0.497 150 D N 0.543 120.917 120.400 -0.043 0.000 2.649 150 D HA 0.356 4.741 4.640 -0.426 0.000 0.249 150 D C 1.117 177.456 176.300 0.065 0.000 1.112 150 D CA -0.590 53.426 54.000 0.028 0.000 0.850 150 D CB 1.065 41.889 40.800 0.039 0.000 1.399 150 D HN 0.110 nan 8.370 nan 0.000 0.503 151 I N 1.434 122.076 120.570 0.121 0.000 2.546 151 I HA -0.000 3.914 4.170 -0.426 0.000 0.255 151 I C 1.520 177.796 176.117 0.265 0.000 1.163 151 I CA 0.416 61.863 61.300 0.246 0.000 1.457 151 I CB -0.205 37.997 38.000 0.335 0.000 1.092 151 I HN 0.354 nan 8.210 nan 0.000 0.434 152 L N 1.655 123.001 121.223 0.205 0.000 2.056 152 L HA -0.138 3.946 4.340 -0.426 0.000 0.207 152 L C 2.571 179.513 176.870 0.119 0.000 1.078 152 L CA 1.946 56.927 54.840 0.236 0.000 0.749 152 L CB -0.879 41.378 42.059 0.330 0.000 0.901 152 L HN 0.399 nan 8.230 nan 0.000 0.433 153 E N -0.920 119.208 120.200 -0.119 0.000 2.106 153 E HA -0.249 3.845 4.350 -0.426 0.000 0.192 153 E C 2.173 178.682 176.600 -0.153 0.000 0.984 153 E CA 1.277 57.418 56.400 -0.431 0.000 0.806 153 E CB -0.159 29.167 29.700 -0.623 0.000 0.750 153 E HN 0.424 nan 8.360 nan 0.000 0.458 154 L N 1.549 122.732 121.223 -0.067 0.000 2.093 154 L HA -0.110 3.974 4.340 -0.426 0.000 0.208 154 L C 2.285 179.038 176.870 -0.196 0.000 1.085 154 L CA 1.791 56.349 54.840 -0.470 0.000 0.755 154 L CB -0.390 41.377 42.059 -0.486 0.000 0.904 154 L HN -0.016 nan 8.230 nan 0.000 0.435 155 K N -0.555 119.976 120.400 0.218 0.000 2.097 155 K HA -0.150 3.914 4.320 -0.426 0.000 0.206 155 K C 1.968 178.701 176.600 0.222 0.000 1.049 155 K CA 1.254 57.712 56.287 0.287 0.000 0.933 155 K CB -0.192 32.470 32.500 0.269 0.000 0.717 155 K HN 0.420 nan 8.250 nan 0.000 0.442 156 A N 1.132 124.035 122.820 0.138 0.000 1.902 156 A HA -0.104 3.961 4.320 -0.426 0.000 0.217 156 A C 2.332 179.857 177.584 -0.098 0.000 1.181 156 A CA 1.852 53.836 52.037 -0.088 0.000 0.623 156 A CB -0.785 18.003 19.000 -0.353 0.000 0.818 156 A HN 0.493 nan 8.150 nan 0.000 0.443 157 A N -0.024 122.483 122.820 -0.522 0.000 1.877 157 A HA -0.025 4.039 4.320 -0.426 0.000 0.216 157 A C 2.352 179.440 177.584 -0.826 0.000 1.186 157 A CA 2.400 53.733 52.037 -1.173 0.000 0.620 157 A CB -1.297 16.133 19.000 -2.616 0.000 0.822 157 A HN 1.140 nan 8.150 nan 0.000 0.443 158 V N -2.558 116.990 119.914 -0.609 0.000 2.427 158 V HA -0.128 3.736 4.120 -0.426 0.000 0.248 158 V C 2.183 178.293 176.094 0.026 0.000 1.051 158 V CA 1.514 63.705 62.300 -0.182 0.000 1.048 158 V CB -0.950 30.858 31.823 -0.026 0.000 0.666 158 V HN 0.356 nan 8.190 nan 0.000 0.456 159 L N 0.786 122.080 121.223 0.117 0.000 2.056 159 L HA -0.018 4.067 4.340 -0.426 0.000 0.207 159 L C 2.879 179.932 176.870 0.305 0.000 1.078 159 L CA 2.452 57.457 54.840 0.275 0.000 0.749 159 L CB -1.439 40.913 42.059 0.490 0.000 0.901 159 L HN 0.483 nan 8.230 nan 0.000 0.433 160 A N -0.448 122.470 122.820 0.163 0.000 1.902 160 A HA -0.144 3.920 4.320 -0.426 0.000 0.217 160 A C 2.468 180.053 177.584 0.002 0.000 1.181 160 A CA 1.742 53.686 52.037 -0.155 0.000 0.623 160 A CB -0.557 18.197 19.000 -0.410 0.000 0.818 160 A HN 0.450 nan 8.150 nan 0.000 0.443 161 A N -0.585 122.285 122.820 0.084 0.000 1.898 161 A HA -0.094 3.971 4.320 -0.426 0.000 0.216 161 A C 2.174 179.809 177.584 0.085 0.000 1.181 161 A CA 1.910 54.021 52.037 0.123 0.000 0.620 161 A CB -0.392 18.751 19.000 0.238 0.000 0.819 161 A HN 0.382 nan 8.150 nan 0.000 0.442 162 R N 0.556 121.108 120.500 0.088 0.000 2.148 162 R HA -0.039 4.046 4.340 -0.426 0.000 0.227 162 R C 1.748 178.092 176.300 0.073 0.000 1.103 162 R CA 1.644 57.782 56.100 0.064 0.000 0.983 162 R CB -0.467 29.863 30.300 0.050 0.000 0.874 162 R HN 0.700 nan 8.270 nan 0.000 0.451 163 E N -0.761 119.507 120.200 0.113 0.000 2.208 163 E HA -0.082 4.012 4.350 -0.426 0.000 0.193 163 E C 1.728 178.381 176.600 0.089 0.000 0.988 163 E CA 1.130 57.606 56.400 0.127 0.000 0.828 163 E CB 0.169 30.011 29.700 0.236 0.000 0.763 163 E HN 0.137 nan 8.360 nan 0.000 0.478 164 V N 0.452 120.407 119.914 0.068 0.000 2.323 164 V HA -0.076 3.788 4.120 -0.426 0.000 0.244 164 V C 1.160 177.279 176.094 0.042 0.000 1.041 164 V CA 0.993 63.322 62.300 0.048 0.000 1.025 164 V CB 0.314 32.159 31.823 0.036 0.000 0.656 164 V HN 0.033 nan 8.190 nan 0.000 0.451 165 S N -1.104 114.620 115.700 0.040 0.000 2.619 165 S HA 0.396 4.610 4.470 -0.426 0.000 0.280 165 S C 0.465 175.082 174.600 0.028 0.000 1.150 165 S CA -0.798 57.421 58.200 0.031 0.000 0.978 165 S CB 1.373 64.589 63.200 0.026 0.000 1.041 165 S HN 0.229 nan 8.310 nan 0.000 0.485 166 R N 2.359 122.874 120.500 0.025 0.000 2.276 166 R HA 0.132 4.217 4.340 -0.426 0.000 0.196 166 R C -0.101 176.212 176.300 0.022 0.000 0.961 166 R CA 0.447 56.558 56.100 0.019 0.000 1.024 166 R CB -0.092 30.218 30.300 0.016 0.000 0.940 166 R HN 0.617 nan 8.270 nan 0.000 0.480 167 D N 0.157 120.575 120.400 0.029 0.000 2.367 167 D HA 0.004 4.388 4.640 -0.426 0.000 0.207 167 D C 0.575 176.908 176.300 0.055 0.000 1.034 167 D CA 0.111 54.136 54.000 0.042 0.000 0.861 167 D CB 0.557 41.380 40.800 0.040 0.000 0.943 167 D HN -0.121 nan 8.370 nan 0.000 0.515 168 V N 1.233 121.171 119.914 0.039 0.000 2.686 168 V HA 0.135 3.999 4.120 -0.426 0.000 0.295 168 V C -0.458 175.667 176.094 0.051 0.000 1.055 168 V CA -0.643 61.684 62.300 0.044 0.000 1.050 168 V CB 0.843 32.672 31.823 0.010 0.000 0.984 168 V HN -0.089 nan 8.190 nan 0.000 0.482 169 F N 7.023 126.911 119.950 -0.104 0.000 2.467 169 F HA 0.454 4.726 4.527 -0.425 0.000 0.362 169 F C -0.136 175.524 175.800 -0.234 0.000 1.090 169 F CA -0.080 57.835 58.000 -0.142 0.000 1.202 169 F CB 0.416 39.309 39.000 -0.178 0.000 1.113 169 F HN 0.353 nan 8.300 nan 0.000 0.541 170 L N 8.100 129.050 121.223 -0.455 0.000 2.333 170 L HA 0.508 4.593 4.340 -0.426 0.000 0.280 170 L C -0.700 175.979 176.870 -0.318 0.000 1.004 170 L CA -0.714 53.947 54.840 -0.299 0.000 0.820 170 L CB 1.802 43.779 42.059 -0.136 0.000 1.247 170 L HN 0.516 nan 8.230 nan 0.000 0.416 171 I N 2.719 123.171 120.570 -0.197 0.000 2.433 171 I HA 0.587 4.501 4.170 -0.426 0.000 0.292 171 I C -0.061 176.059 176.117 0.004 0.000 1.001 171 I CA -0.478 60.780 61.300 -0.069 0.000 1.119 171 I CB 2.128 40.108 38.000 -0.033 0.000 1.289 171 I HN 0.613 nan 8.210 nan 0.000 0.438 172 A N 6.065 128.950 122.820 0.107 0.000 2.318 172 A HA 0.677 4.742 4.320 -0.426 0.000 0.317 172 A C -0.925 176.872 177.584 0.355 0.000 1.159 172 A CA -0.318 51.782 52.037 0.105 0.000 0.799 172 A CB 0.491 19.486 19.000 -0.009 0.000 1.194 172 A HN 0.860 nan 8.150 nan 0.000 0.479 176 F N 3.178 123.122 119.950 -0.010 0.000 2.538 176 F HA 0.551 4.822 4.527 -0.426 0.000 0.325 176 F C 0.747 176.555 175.800 0.014 0.000 1.066 176 F CA -0.695 57.304 58.000 -0.001 0.000 0.946 176 F CB 1.503 40.511 39.000 0.014 0.000 1.199 176 F HN 0.668 nan 8.300 nan 0.000 0.473 177 D N 0.175 120.697 120.400 0.203 0.000 2.478 177 D HA 0.058 4.442 4.640 -0.426 0.000 0.274 177 D C 1.070 177.443 176.300 0.122 0.000 1.234 177 D CA -0.338 53.736 54.000 0.124 0.000 1.069 177 D CB 0.182 41.033 40.800 0.085 0.000 1.113 177 D HN 0.539 nan 8.370 nan 0.000 0.571 178 E N 0.107 120.356 120.200 0.081 0.000 2.333 178 E HA -0.224 3.870 4.350 -0.426 0.000 0.198 178 E C 0.892 177.526 176.600 0.057 0.000 1.007 178 E CA 1.184 57.622 56.400 0.063 0.000 0.845 178 E CB -0.484 29.243 29.700 0.046 0.000 0.766 178 E HN 0.586 nan 8.360 nan 0.000 0.507 179 K N 0.066 120.505 120.400 0.064 0.000 2.404 179 K HA 0.204 4.268 4.320 -0.426 0.000 0.194 179 K C 0.686 177.320 176.600 0.057 0.000 1.023 179 K CA 0.408 56.727 56.287 0.053 0.000 1.094 179 K CB 0.310 32.840 32.500 0.052 0.000 0.841 179 K HN 0.279 nan 8.250 nan 0.000 0.523 180 G N 2.278 111.127 108.800 0.081 0.000 2.182 180 G HA2 -0.268 3.436 3.960 -0.426 0.000 0.248 180 G HA3 -0.268 3.436 3.960 -0.426 0.000 0.248 180 G C -0.435 174.558 174.900 0.155 0.000 1.042 180 G CA -0.133 44.993 45.100 0.044 0.000 0.775 180 G HN 0.204 nan 8.290 nan 0.000 0.501 181 R N -0.056 120.607 120.500 0.271 0.000 2.686 181 R HA 0.619 4.704 4.340 -0.426 0.000 0.286 181 R C 0.585 177.037 176.300 0.252 0.000 0.969 181 R CA -0.040 56.235 56.100 0.291 0.000 0.898 181 R CB 1.832 32.218 30.300 0.143 0.000 1.183 181 R HN 0.503 nan 8.270 nan 0.000 0.456 182 S N 1.239 117.023 115.700 0.140 0.000 2.634 182 S HA 0.072 4.286 4.470 -0.426 0.000 0.261 182 S C 1.235 175.825 174.600 -0.017 0.000 1.271 182 S CA -0.659 57.475 58.200 -0.110 0.000 0.985 182 S CB 0.719 63.773 63.200 -0.242 0.000 0.968 182 S HN 0.605 nan 8.310 nan 0.000 0.568 183 L N 1.215 122.414 121.223 -0.041 0.000 2.079 183 L HA -0.039 4.045 4.340 -0.426 0.000 0.210 183 L C 2.270 179.162 176.870 0.036 0.000 1.081 183 L CA 2.558 57.398 54.840 0.001 0.000 0.752 183 L CB -1.126 40.926 42.059 -0.012 0.000 0.896 183 L HN 1.039 nan 8.230 nan 0.000 0.433 184 T N -3.864 110.722 114.554 0.052 0.000 3.186 184 T HA 0.501 4.596 4.350 -0.426 0.000 0.257 184 T C 1.141 175.892 174.700 0.086 0.000 1.029 184 T CA 0.090 62.257 62.100 0.112 0.000 0.916 184 T CB -0.021 68.986 68.868 0.231 0.000 1.041 184 T HN 0.579 nan 8.240 nan 0.000 0.562 185 G N 0.877 109.716 108.800 0.065 0.000 2.159 185 G HA2 -0.202 3.502 3.960 -0.426 0.000 0.227 185 G HA3 -0.202 3.502 3.960 -0.426 0.000 0.227 185 G C 0.049 174.997 174.900 0.082 0.000 0.986 185 G CA -0.189 44.950 45.100 0.065 0.000 0.651 185 G HN 0.660 nan 8.290 nan 0.000 0.523 186 T N 2.036 116.652 114.554 0.103 0.000 2.817 186 T HA 0.513 4.607 4.350 -0.426 0.000 0.293 186 T C 0.241 175.120 174.700 0.298 0.000 0.964 186 T CA 0.426 62.624 62.100 0.163 0.000 1.085 186 T CB 1.593 70.552 68.868 0.151 0.000 0.921 186 T HN 0.570 nan 8.240 nan 0.000 0.502 187 D N 2.725 123.263 120.400 0.231 0.000 2.440 187 D HA 0.360 4.745 4.640 -0.426 0.000 0.258 187 D C -2.028 174.363 176.300 0.150 0.000 1.092 187 D CA -2.467 51.637 54.000 0.174 0.000 1.016 187 D CB 0.235 41.057 40.800 0.037 0.000 1.141 187 D HN 0.061 nan 8.370 nan 0.000 0.552 188 P HA -0.151 nan 4.420 nan 0.000 0.216 188 P C 1.171 178.494 177.300 0.039 0.000 1.153 188 P CA 2.588 65.619 63.100 -0.115 0.000 0.858 188 P CB -0.046 31.462 31.700 -0.320 0.000 0.789 189 A N -0.602 122.166 122.820 -0.087 0.000 1.898 189 A HA -0.224 3.840 4.320 -0.426 0.000 0.216 189 A C 2.338 179.819 177.584 -0.171 0.000 1.181 189 A CA 1.878 53.734 52.037 -0.302 0.000 0.620 189 A CB -1.595 16.976 19.000 -0.715 0.000 0.819 189 A HN 0.143 nan 8.150 nan 0.000 0.442 190 N N -0.415 118.266 118.700 -0.031 0.000 2.058 190 N HA -0.184 4.301 4.740 -0.426 0.000 0.191 190 N C 1.530 177.170 175.510 0.217 0.000 1.037 190 N CA 1.833 54.919 53.050 0.059 0.000 0.848 190 N CB -0.587 37.959 38.487 0.098 0.000 1.021 190 N HN 0.367 nan 8.380 nan 0.000 0.422 191 F N 1.590 121.633 119.950 0.154 0.000 2.065 191 F HA -0.123 4.148 4.527 -0.426 0.000 0.298 191 F C 2.193 178.152 175.800 0.265 0.000 1.112 191 F CA 1.804 59.965 58.000 0.269 0.000 1.212 191 F CB -1.136 38.048 39.000 0.307 0.000 0.975 191 F HN 0.126 nan 8.300 nan 0.000 0.476 192 A N 0.776 123.558 122.820 -0.063 0.000 1.858 192 A HA -0.159 3.905 4.320 -0.426 0.000 0.216 192 A C 2.390 179.929 177.584 -0.074 0.000 1.190 192 A CA 2.145 54.057 52.037 -0.208 0.000 0.617 192 A CB -1.331 17.619 19.000 -0.083 0.000 0.827 192 A HN 0.488 nan 8.150 nan 0.000 0.443 193 I N -0.423 120.124 120.570 -0.038 0.000 2.286 193 I HA -0.208 3.707 4.170 -0.426 0.000 0.248 193 I C 2.510 178.595 176.117 -0.053 0.000 1.115 193 I CA 1.715 62.985 61.300 -0.051 0.000 1.392 193 I CB -0.398 37.549 38.000 -0.089 0.000 1.065 193 I HN 0.256 nan 8.210 nan 0.000 0.418 194 T N 0.137 114.692 114.554 0.002 0.000 2.857 194 T HA -0.073 4.021 4.350 -0.426 0.000 0.266 194 T C 1.457 176.003 174.700 -0.257 0.000 1.048 194 T CA 1.459 63.507 62.100 -0.086 0.000 1.139 194 T CB -0.204 68.656 68.868 -0.013 0.000 0.874 194 T HN 0.159 nan 8.240 nan 0.000 0.455 195 F N 0.797 120.715 119.950 -0.054 0.000 2.656 195 F HA 0.216 4.488 4.527 -0.425 0.000 0.291 195 F C 1.998 177.724 175.800 -0.123 0.000 1.122 195 F CA -0.202 57.752 58.000 -0.077 0.000 1.427 195 F CB -0.219 38.731 39.000 -0.083 0.000 1.125 195 F HN 0.090 nan 8.300 nan 0.000 0.583 196 D N 1.097 121.486 120.400 -0.018 0.000 2.158 196 D HA -0.245 4.140 4.640 -0.426 0.000 0.197 196 D C 1.919 178.183 176.300 -0.059 0.000 0.995 196 D CA 1.715 55.680 54.000 -0.059 0.000 0.846 196 D CB -0.131 40.624 40.800 -0.075 0.000 0.941 196 D HN 0.532 nan 8.370 nan 0.000 0.456 197 E N -0.276 119.881 120.200 -0.073 0.000 2.481 197 E HA 0.001 4.095 4.350 -0.426 0.000 0.195 197 E C 0.560 177.122 176.600 -0.062 0.000 1.047 197 E CA -0.076 56.281 56.400 -0.072 0.000 0.867 197 E CB -0.101 29.546 29.700 -0.089 0.000 0.858 197 E HN 0.338 nan 8.360 nan 0.000 0.513 198 L N 1.377 122.562 121.223 -0.062 0.000 2.456 198 L HA 0.137 4.221 4.340 -0.426 0.000 0.257 198 L C 0.605 177.457 176.870 -0.029 0.000 1.162 198 L CA -0.567 54.243 54.840 -0.050 0.000 0.808 198 L CB 0.398 42.430 42.059 -0.044 0.000 1.136 198 L HN -0.064 nan 8.230 nan 0.000 0.466 199 D N 1.442 121.823 120.400 -0.031 0.000 2.982 199 D HA 0.190 4.574 4.640 -0.426 0.000 0.238 199 D C -0.060 176.218 176.300 -0.038 0.000 1.168 199 D CA -0.046 53.933 54.000 -0.035 0.000 0.947 199 D CB -0.527 40.251 40.800 -0.037 0.000 1.147 199 D HN 0.322 nan 8.370 nan 0.000 0.450 200 I N -3.626 116.922 120.570 -0.036 0.000 3.062 200 I HA 0.449 4.363 4.170 -0.426 0.000 0.316 200 I C 0.532 176.562 176.117 -0.145 0.000 1.041 200 I CA -0.712 60.545 61.300 -0.072 0.000 1.069 200 I CB 1.559 39.556 38.000 -0.005 0.000 1.300 200 I HN -0.283 nan 8.210 nan 0.000 0.518 201 D N 1.359 121.581 120.400 -0.296 0.000 2.422 201 D HA 0.318 4.703 4.640 -0.426 0.000 0.218 201 D C 0.367 176.581 176.300 -0.144 0.000 1.047 201 D CA 0.481 54.255 54.000 -0.375 0.000 0.885 201 D CB 1.302 41.418 40.800 -1.139 0.000 1.035 201 D HN 0.673 nan 8.370 nan 0.000 0.502 202 A N 0.488 123.242 122.820 -0.110 0.000 2.587 202 A HA 0.611 4.676 4.320 -0.426 0.000 0.293 202 A C -1.778 175.871 177.584 0.108 0.000 1.087 202 A CA -0.494 51.619 52.037 0.126 0.000 0.692 202 A CB 1.498 20.681 19.000 0.306 0.000 1.291 202 A HN 0.005 nan 8.150 nan 0.000 0.407 203 L N 0.279 121.583 121.223 0.136 0.000 2.354 203 L HA 0.936 5.020 4.340 -0.426 0.000 0.264 203 L C 0.682 177.706 176.870 0.257 0.000 1.008 203 L CA 0.403 55.318 54.840 0.125 0.000 0.819 203 L CB 2.290 44.244 42.059 -0.175 0.000 1.339 203 L HN 1.273 nan 8.230 nan 0.000 0.420 204 G N 0.894 109.912 108.800 0.363 0.000 2.548 204 G HA2 0.736 4.440 3.960 -0.426 0.000 0.301 204 G HA3 0.736 4.440 3.960 -0.426 0.000 0.301 204 G C -1.917 172.883 174.900 -0.167 0.000 1.349 204 G CA -0.460 44.664 45.100 0.039 0.000 0.792 204 G HN 0.400 nan 8.290 nan 0.000 0.481 205 I N 1.584 121.926 120.570 -0.380 0.000 2.619 205 I HA 0.439 4.354 4.170 -0.426 0.000 0.292 205 I C -1.164 174.837 176.117 -0.193 0.000 1.100 205 I CA -0.987 60.250 61.300 -0.106 0.000 1.043 205 I CB 2.563 40.719 38.000 0.260 0.000 1.239 205 I HN 0.710 nan 8.210 nan 0.000 0.420 206 N N 4.521 123.216 118.700 -0.008 0.000 2.494 206 N HA 0.465 4.950 4.740 -0.426 0.000 0.270 206 N C -0.504 175.041 175.510 0.058 0.000 1.285 206 N CA -0.342 52.740 53.050 0.054 0.000 0.812 206 N CB 2.123 40.730 38.487 0.200 0.000 1.557 206 N HN 0.849 nan 8.380 nan 0.000 0.487 207 C N -0.061 119.255 119.300 0.027 0.000 0.168 207 C HA -0.253 3.952 4.460 -0.426 0.000 0.017 207 C C 1.962 176.978 174.990 0.042 0.000 0.171 207 C CA 1.406 60.438 59.018 0.024 0.000 0.499 207 C CB -1.787 25.961 27.740 0.013 0.000 3.212 207 C HN 1.304 nan 8.230 nan 0.000 1.118 208 S N -1.749 113.978 115.700 0.044 0.000 1.998 208 S HA -0.286 3.929 4.470 -0.426 0.000 0.225 208 S C -0.173 174.462 174.600 0.058 0.000 1.062 208 S CA 2.108 60.339 58.200 0.053 0.000 1.630 208 S CB -1.005 62.228 63.200 0.055 0.000 2.147 208 S HN 1.014 nan 8.310 nan 0.000 0.569 209 L N -0.530 120.725 121.223 0.054 0.000 2.359 209 L HA 0.748 4.833 4.340 -0.426 0.000 0.256 209 L C 0.708 177.577 176.870 -0.002 0.000 1.026 209 L CA -0.566 54.297 54.840 0.038 0.000 0.828 209 L CB 1.528 43.617 42.059 0.051 0.000 1.406 209 L HN 0.253 nan 8.230 nan 0.000 0.413 210 G N -0.306 108.470 108.800 -0.040 0.000 2.580 210 G HA2 0.389 4.093 3.960 -0.426 0.000 0.278 210 G HA3 0.389 4.093 3.960 -0.426 0.000 0.278 210 G C -2.148 172.597 174.900 -0.258 0.000 1.212 210 G CA -0.968 44.039 45.100 -0.154 0.000 0.939 210 G HN 0.414 nan 8.290 nan 0.000 0.513 211 P HA -0.108 nan 4.420 nan 0.000 0.215 211 P C 1.531 178.665 177.300 -0.277 0.000 1.157 211 P CA 1.282 64.106 63.100 -0.460 0.000 0.868 211 P CB 0.307 31.467 31.700 -0.899 0.000 0.788 212 E N 0.241 120.181 120.200 -0.434 0.000 2.038 212 E HA -0.226 3.868 4.350 -0.426 0.000 0.195 212 E C 1.877 178.456 176.600 -0.035 0.000 1.000 212 E CA 1.631 57.959 56.400 -0.120 0.000 0.803 212 E CB -0.792 28.907 29.700 -0.002 0.000 0.750 212 E HN 0.069 nan 8.360 nan 0.000 0.448 213 E N -0.035 120.143 120.200 -0.037 0.000 2.110 213 E HA -0.090 4.005 4.350 -0.426 0.000 0.193 213 E C 2.023 178.646 176.600 0.038 0.000 0.988 213 E CA 1.016 57.420 56.400 0.006 0.000 0.804 213 E CB -0.182 29.524 29.700 0.010 0.000 0.745 213 E HN 0.407 nan 8.360 nan 0.000 0.458 214 I N 0.037 120.645 120.570 0.062 0.000 2.830 214 I HA -0.168 3.747 4.170 -0.426 0.000 0.263 214 I C 1.743 177.969 176.117 0.181 0.000 1.230 214 I CA -0.005 61.381 61.300 0.144 0.000 1.480 214 I CB -0.012 38.095 38.000 0.178 0.000 1.095 214 I HN 0.143 nan 8.210 nan 0.000 0.455 215 L N 2.365 123.636 121.223 0.080 0.000 1.978 215 L HA -0.173 3.911 4.340 -0.426 0.000 0.218 215 L C -0.216 176.675 176.870 0.036 0.000 1.075 215 L CA 2.624 57.430 54.840 -0.056 0.000 0.767 215 L CB -1.678 40.288 42.059 -0.155 0.000 0.890 215 L HN 0.147 nan 8.230 nan 0.000 0.434 216 P HA -0.139 nan 4.420 nan 0.000 0.221 216 P C 2.052 179.367 177.300 0.025 0.000 1.150 216 P CA 1.563 64.676 63.100 0.023 0.000 0.800 216 P CB 0.029 31.734 31.700 0.008 0.000 0.787 217 I N -1.478 119.112 120.570 0.032 0.000 2.233 217 I HA -0.186 3.729 4.170 -0.426 0.000 0.243 217 I C 2.515 178.634 176.117 0.002 0.000 1.093 217 I CA 1.169 62.439 61.300 -0.050 0.000 1.380 217 I CB -0.717 37.232 38.000 -0.085 0.000 1.067 217 I HN -0.180 nan 8.210 nan 0.000 0.413 218 F N 1.649 121.609 119.950 0.017 0.000 2.171 218 F HA -0.272 4.000 4.527 -0.425 0.000 0.300 218 F C 2.673 178.504 175.800 0.051 0.000 1.090 218 F CA 1.836 59.890 58.000 0.091 0.000 1.293 218 F CB -0.261 38.894 39.000 0.259 0.000 1.013 218 F HN 0.047 nan 8.300 nan 0.000 0.486 219 Q N 0.352 120.235 119.800 0.138 0.000 2.084 219 Q HA -0.282 3.802 4.340 -0.426 0.000 0.202 219 Q C 2.300 178.267 176.000 -0.055 0.000 0.978 219 Q CA 2.036 57.858 55.803 0.033 0.000 0.844 219 Q CB -0.430 28.333 28.738 0.042 0.000 0.898 219 Q HN 0.661 nan 8.270 nan 0.000 0.426 220 E N -0.122 120.062 120.200 -0.027 0.000 2.077 220 E HA -0.220 3.874 4.350 -0.426 0.000 0.193 220 E C 2.073 178.697 176.600 0.040 0.000 0.989 220 E CA 1.124 57.542 56.400 0.030 0.000 0.800 220 E CB -0.132 29.576 29.700 0.014 0.000 0.746 220 E HN 0.389 nan 8.360 nan 0.000 0.452 221 L N 1.046 122.212 121.223 -0.094 0.000 2.042 221 L HA -0.188 3.896 4.340 -0.426 0.000 0.210 221 L C 2.410 179.162 176.870 -0.197 0.000 1.076 221 L CA 2.547 57.311 54.840 -0.127 0.000 0.749 221 L CB -0.857 41.084 42.059 -0.198 0.000 0.893 221 L HN 0.220 nan 8.230 nan 0.000 0.432 222 S N -1.367 114.124 115.700 -0.349 0.000 2.419 222 S HA -0.248 3.967 4.470 -0.426 0.000 0.233 222 S C 1.816 176.293 174.600 -0.206 0.000 1.016 222 S CA 1.244 59.258 58.200 -0.310 0.000 0.974 222 S CB -0.724 62.289 63.200 -0.311 0.000 0.786 222 S HN 0.732 nan 8.310 nan 0.000 0.492 223 Q N -0.651 119.021 119.800 -0.213 0.000 2.369 223 Q HA 0.058 4.142 4.340 -0.426 0.000 0.206 223 Q C 0.609 176.256 176.000 -0.589 0.000 0.963 223 Q CA 0.991 56.561 55.803 -0.389 0.000 0.894 223 Q CB -0.160 28.293 28.738 -0.477 0.000 0.965 223 Q HN 0.798 nan 8.270 nan 0.000 0.475 224 Y N -1.022 119.209 120.300 -0.114 0.000 2.531 224 Y HA 0.246 4.540 4.550 -0.426 0.000 0.249 224 Y C 0.334 176.161 175.900 -0.121 0.000 1.168 224 Y CA -0.041 57.997 58.100 -0.103 0.000 1.226 224 Y CB 1.409 39.816 38.460 -0.088 0.000 1.177 224 Y HN -0.197 nan 8.280 nan 0.000 0.527 225 T N -0.852 113.668 114.554 -0.057 0.000 2.933 225 T HA 0.267 4.361 4.350 -0.426 0.000 0.305 225 T C -0.450 174.182 174.700 -0.114 0.000 1.092 225 T CA -0.543 61.504 62.100 -0.089 0.000 1.008 225 T CB 1.228 70.024 68.868 -0.121 0.000 1.102 225 T HN -0.046 nan 8.240 nan 0.000 0.469 226 D N 2.192 122.520 120.400 -0.119 0.000 2.395 226 D HA 0.242 4.627 4.640 -0.426 0.000 0.213 226 D C 0.570 176.754 176.300 -0.193 0.000 1.110 226 D CA 0.076 53.994 54.000 -0.138 0.000 0.835 226 D CB 0.594 41.318 40.800 -0.127 0.000 0.965 226 D HN 0.439 nan 8.370 nan 0.000 0.505 227 K N 0.059 120.352 120.400 -0.178 0.000 2.118 227 K HA 0.211 4.275 4.320 -0.426 0.000 0.240 227 K C 0.218 176.712 176.600 -0.177 0.000 1.035 227 K CA -0.543 55.605 56.287 -0.231 0.000 0.899 227 K CB 0.550 32.975 32.500 -0.125 0.000 1.085 227 K HN -0.191 nan 8.250 nan 0.000 0.498 228 F N 1.116 121.113 119.950 0.079 0.000 2.553 228 F HA 0.065 4.337 4.527 -0.426 0.000 0.356 228 F C 0.682 176.576 175.800 0.156 0.000 1.142 228 F CA 0.114 58.207 58.000 0.155 0.000 1.322 228 F CB 0.063 39.224 39.000 0.270 0.000 1.126 228 F HN 0.088 nan 8.300 nan 0.000 0.599 229 L N 3.074 124.542 121.223 0.408 0.000 2.346 229 L HA 0.729 4.814 4.340 -0.426 0.000 0.274 229 L C -0.837 176.301 176.870 0.447 0.000 1.007 229 L CA -0.915 54.145 54.840 0.368 0.000 0.818 229 L CB 1.884 44.159 42.059 0.360 0.000 1.284 229 L HN 0.262 nan 8.230 nan 0.000 0.424 230 V N 2.941 123.116 119.914 0.435 0.000 2.876 230 V HA 0.650 4.514 4.120 -0.426 0.000 0.312 230 V C -0.778 175.448 176.094 0.219 0.000 1.085 230 V CA -0.732 61.782 62.300 0.357 0.000 0.945 230 V CB 2.849 34.972 31.823 0.501 0.000 1.017 230 V HN 0.463 nan 8.190 nan 0.000 0.428 231 V N 2.940 122.846 119.914 -0.013 0.000 2.932 231 V HA 0.642 4.507 4.120 -0.426 0.000 0.307 231 V C -1.419 174.403 176.094 -0.454 0.000 1.147 231 V CA -0.175 61.964 62.300 -0.268 0.000 0.951 231 V CB 2.423 33.889 31.823 -0.594 0.000 1.031 231 V HN 1.053 nan 8.190 nan 0.000 0.426 232 E N 6.584 126.583 120.200 -0.335 0.000 2.768 232 E HA 0.345 4.439 4.350 -0.426 0.000 0.290 232 E C -2.867 173.624 176.600 -0.182 0.000 1.100 232 E CA -1.532 54.682 56.400 -0.311 0.000 0.768 232 E CB 2.015 31.645 29.700 -0.117 0.000 1.501 232 E HN 0.460 nan 8.360 nan 0.000 0.384 233 P HA 0.057 nan 4.420 nan 0.000 0.274 233 P C -0.356 177.006 177.300 0.104 0.000 1.237 233 P CA -0.445 62.605 63.100 -0.084 0.000 0.793 233 P CB 0.729 32.251 31.700 -0.298 0.000 0.977 234 N N 0.285 119.025 118.700 0.068 0.000 2.364 234 N HA 0.307 4.791 4.740 -0.426 0.000 0.264 234 N C 0.435 176.094 175.510 0.249 0.000 1.263 234 N CA -0.335 52.779 53.050 0.107 0.000 0.959 234 N CB -0.044 38.505 38.487 0.104 0.000 1.204 234 N HN 0.316 nan 8.380 nan 0.000 0.550 235 A N -0.526 122.430 122.820 0.227 0.000 2.577 235 A HA 0.560 4.625 4.320 -0.426 0.000 0.280 235 A C 0.738 178.570 177.584 0.414 0.000 1.331 235 A CA 0.349 52.594 52.037 0.347 0.000 0.935 235 A CB -1.053 18.021 19.000 0.123 0.000 1.082 235 A HN 0.865 nan 8.150 nan 0.000 0.525 236 G N -0.314 108.664 108.800 0.297 0.000 2.712 236 G HA2 -0.108 3.597 3.960 -0.426 0.000 0.683 236 G HA3 -0.108 3.597 3.960 -0.426 0.000 0.683 236 G C -0.369 174.617 174.900 0.142 0.000 1.320 236 G CA -0.446 44.774 45.100 0.199 0.000 0.847 236 G HN 0.558 nan 8.290 nan 0.000 0.553 237 K N 2.124 122.531 120.400 0.012 0.000 2.412 237 K HA 0.353 4.417 4.320 -0.426 0.000 0.284 237 K C -0.263 176.145 176.600 -0.321 0.000 1.046 237 K CA -0.732 55.503 56.287 -0.087 0.000 0.999 237 K CB 0.768 33.237 32.500 -0.052 0.000 0.941 237 K HN 0.256 nan 8.250 nan 0.000 0.474 238 P HA -0.343 nan 4.420 nan 0.000 0.233 238 P C 0.563 177.487 177.300 -0.626 0.000 1.141 238 P CA 1.579 64.051 63.100 -1.046 0.000 0.951 238 P CB -0.075 31.354 31.700 -0.451 0.000 0.778 246 V N 2.406 122.363 119.914 0.072 0.000 2.443 246 V HA 0.719 4.583 4.120 -0.426 0.000 0.293 246 V C -1.524 174.614 176.094 0.074 0.000 1.021 246 V CA -0.710 61.654 62.300 0.108 0.000 0.848 246 V CB 1.114 32.977 31.823 0.067 0.000 0.998 246 V HN 0.355 nan 8.190 nan 0.000 0.424 247 Y N 8.296 128.636 120.300 0.067 0.000 2.310 247 Y HA 0.488 4.782 4.550 -0.426 0.000 0.326 247 Y C -1.044 174.917 175.900 0.102 0.000 1.151 247 Y CA -1.343 56.805 58.100 0.079 0.000 1.195 247 Y CB 2.039 40.549 38.460 0.085 0.000 1.210 247 Y HN 0.526 nan 8.280 nan 0.000 0.483 248 P HA -0.078 nan 4.420 nan 0.000 0.218 248 P C -0.226 177.206 177.300 0.220 0.000 1.152 248 P CA 1.083 64.285 63.100 0.169 0.000 0.826 248 P CB 0.586 32.349 31.700 0.106 0.000 0.790 249 L N 1.095 122.497 121.223 0.298 0.000 2.342 249 L HA 0.178 4.262 4.340 -0.426 0.000 0.285 249 L C 0.895 178.059 176.870 0.490 0.000 1.095 249 L CA -0.478 54.578 54.840 0.360 0.000 0.843 249 L CB 0.091 42.376 42.059 0.377 0.000 1.201 249 L HN -0.139 nan 8.230 nan 0.000 0.445 250 K N 3.905 124.500 120.400 0.324 0.000 2.102 250 K HA 0.270 4.334 4.320 -0.426 0.000 0.244 250 K C -1.474 175.164 176.600 0.063 0.000 1.021 250 K CA -2.130 54.254 56.287 0.161 0.000 0.913 250 K CB 0.357 32.914 32.500 0.095 0.000 1.062 250 K HN 0.051 nan 8.250 nan 0.000 0.485 251 P HA -0.201 nan 4.420 nan 0.000 0.215 251 P C 1.199 178.586 177.300 0.146 0.000 1.157 251 P CA 1.561 64.464 63.100 -0.328 0.000 0.874 251 P CB 0.068 31.518 31.700 -0.416 0.000 0.790 252 H N -0.309 118.783 119.070 0.037 0.000 2.293 252 H HA -0.131 4.169 4.556 -0.426 0.000 0.300 252 H C 1.723 177.163 175.328 0.187 0.000 1.082 252 H CA 2.039 58.145 56.048 0.097 0.000 1.308 252 H CB -0.932 28.861 29.762 0.051 0.000 1.375 252 H HN 0.031 nan 8.280 nan 0.000 0.495 253 D N -1.019 119.522 120.400 0.234 0.000 2.144 253 D HA -0.146 4.238 4.640 -0.426 0.000 0.200 253 D C 2.086 178.659 176.300 0.454 0.000 0.978 253 D CA 0.714 54.834 54.000 0.199 0.000 0.833 253 D CB -0.302 40.600 40.800 0.171 0.000 0.961 253 D HN 0.238 nan 8.370 nan 0.000 0.470 254 F N 1.229 121.405 119.950 0.376 0.000 2.069 254 F HA -0.116 4.155 4.527 -0.426 0.000 0.298 254 F C 2.221 178.337 175.800 0.527 0.000 1.113 254 F CA 1.655 59.938 58.000 0.472 0.000 1.214 254 F CB -0.817 38.533 39.000 0.583 0.000 0.978 254 F HN 0.017 nan 8.300 nan 0.000 0.474 255 A N -0.079 123.247 122.820 0.844 0.000 1.978 255 A HA -0.178 3.887 4.320 -0.426 0.000 0.220 255 A C 2.176 179.957 177.584 0.328 0.000 1.170 255 A CA 2.099 54.505 52.037 0.615 0.000 0.636 255 A CB -1.700 17.612 19.000 0.520 0.000 0.810 255 A HN 0.495 nan 8.150 nan 0.000 0.448 256 V N -3.397 116.689 119.914 0.287 0.000 3.305 256 V HA -0.124 3.740 4.120 -0.426 0.000 0.269 256 V C 1.654 177.747 176.094 -0.002 0.000 1.157 256 V CA 2.062 64.418 62.300 0.094 0.000 1.157 256 V CB -1.598 30.218 31.823 -0.011 0.000 0.772 256 V HN 0.622 nan 8.190 nan 0.000 0.498 257 H N -0.378 118.751 119.070 0.100 0.000 2.548 257 H HA 0.354 4.654 4.556 -0.426 0.000 0.265 257 H C 1.975 177.361 175.328 0.097 0.000 0.969 257 H CA 0.867 56.971 56.048 0.094 0.000 1.155 257 H CB -0.075 29.784 29.762 0.161 0.000 1.394 257 H HN 0.391 nan 8.280 nan 0.000 0.570 258 I N 0.416 121.004 120.570 0.030 0.000 2.208 258 I HA -0.296 3.618 4.170 -0.426 0.000 0.245 258 I C 1.358 177.470 176.117 -0.009 0.000 1.097 258 I CA 1.634 62.803 61.300 -0.218 0.000 1.363 258 I CB -0.085 37.646 38.000 -0.448 0.000 1.051 258 I HN 0.305 nan 8.210 nan 0.000 0.413 259 D N 0.187 120.596 120.400 0.015 0.000 2.144 259 D HA -0.151 4.233 4.640 -0.426 0.000 0.199 259 D C 2.301 178.666 176.300 0.110 0.000 0.984 259 D CA 1.239 55.285 54.000 0.077 0.000 0.834 259 D CB -0.057 40.762 40.800 0.033 0.000 0.955 259 D HN 0.144 nan 8.370 nan 0.000 0.465 260 S N -0.446 115.275 115.700 0.034 0.000 2.368 260 S HA -0.164 4.051 4.470 -0.426 0.000 0.225 260 S C 1.652 176.202 174.600 -0.082 0.000 1.030 260 S CA 0.812 58.980 58.200 -0.054 0.000 0.999 260 S CB -0.349 62.762 63.200 -0.147 0.000 0.844 260 S HN 0.325 nan 8.310 nan 0.000 0.459 261 Y N -0.137 120.176 120.300 0.022 0.000 2.293 261 Y HA -0.082 4.212 4.550 -0.426 0.000 0.291 261 Y C 2.166 178.100 175.900 0.057 0.000 1.137 261 Y CA 0.971 59.043 58.100 -0.048 0.000 1.202 261 Y CB -0.623 37.776 38.460 -0.103 0.000 0.990 261 Y HN 0.364 nan 8.280 nan 0.000 0.537 262 Y N 1.207 121.579 120.300 0.120 0.000 2.181 262 Y HA -0.239 4.056 4.550 -0.426 0.000 0.288 262 Y C 2.134 178.095 175.900 0.101 0.000 1.146 262 Y CA 1.621 59.779 58.100 0.097 0.000 1.164 262 Y CB 0.007 38.489 38.460 0.037 0.000 0.982 262 Y HN 0.014 nan 8.280 nan 0.000 0.515 263 E N 0.532 120.713 120.200 -0.031 0.000 2.204 263 E HA -0.170 3.924 4.350 -0.426 0.000 0.195 263 E C 1.985 178.548 176.600 -0.062 0.000 0.990 263 E CA 1.147 57.490 56.400 -0.096 0.000 0.821 263 E CB -0.396 29.304 29.700 0.000 0.000 0.750 263 E HN 0.576 nan 8.360 nan 0.000 0.477 264 L N -0.361 120.889 121.223 0.046 0.000 2.599 264 L HA 0.111 4.196 4.340 -0.426 0.000 0.230 264 L C 1.229 178.217 176.870 0.196 0.000 1.141 264 L CA 0.486 55.419 54.840 0.156 0.000 0.877 264 L CB -0.066 42.202 42.059 0.347 0.000 1.009 264 L HN 0.234 nan 8.230 nan 0.000 0.447 265 G N -0.063 108.796 108.800 0.098 0.000 2.134 265 G HA2 -0.239 3.465 3.960 -0.426 0.000 0.209 265 G HA3 -0.239 3.465 3.960 -0.426 0.000 0.209 265 G C 0.190 175.249 174.900 0.265 0.000 0.993 265 G CA 0.043 45.201 45.100 0.098 0.000 0.669 265 G HN 0.086 nan 8.290 nan 0.000 0.519 266 V N 0.039 120.174 119.914 0.369 0.000 2.872 266 V HA 0.359 4.223 4.120 -0.426 0.000 0.307 266 V C 1.246 177.543 176.094 0.338 0.000 1.072 266 V CA 1.638 64.198 62.300 0.432 0.000 1.148 266 V CB 0.867 32.868 31.823 0.297 0.000 0.954 266 V HN 0.454 nan 8.190 nan 0.000 0.490 267 N N 4.241 123.151 118.700 0.350 0.000 2.397 267 N HA 0.421 4.905 4.740 -0.426 0.000 0.190 267 N C -0.620 175.025 175.510 0.225 0.000 1.099 267 N CA 0.044 53.274 53.050 0.300 0.000 0.876 267 N CB 0.569 39.283 38.487 0.378 0.000 1.143 267 N HN 0.573 nan 8.380 nan 0.000 0.468 268 I N 0.383 121.096 120.570 0.240 0.000 2.571 268 I HA 0.296 4.211 4.170 -0.426 0.000 0.289 268 I C -1.750 174.475 176.117 0.180 0.000 1.115 268 I CA -0.792 60.620 61.300 0.187 0.000 1.045 268 I CB 2.271 40.384 38.000 0.188 0.000 1.238 268 I HN -0.117 nan 8.210 nan 0.000 0.424 269 F N 5.033 124.969 119.950 -0.022 0.000 2.507 269 F HA 0.864 5.135 4.527 -0.426 0.000 0.325 269 F C 0.052 175.765 175.800 -0.144 0.000 1.116 269 F CA -0.118 57.795 58.000 -0.145 0.000 0.930 269 F CB 1.800 40.670 39.000 -0.215 0.000 1.146 269 F HN 0.470 nan 8.300 nan 0.000 0.447 270 G N 2.226 110.654 108.800 -0.620 0.000 2.782 270 G HA2 0.612 4.317 3.960 -0.426 0.000 0.304 270 G HA3 0.612 4.317 3.960 -0.426 0.000 0.304 270 G C -1.400 173.231 174.900 -0.448 0.000 1.315 270 G CA -0.480 44.435 45.100 -0.308 0.000 0.791 270 G HN 0.984 nan 8.290 nan 0.000 0.519 271 G N -1.952 106.741 108.800 -0.179 0.000 2.533 271 G HA2 0.552 4.257 3.960 -0.426 0.000 0.304 271 G HA3 0.552 4.257 3.960 -0.426 0.000 0.304 271 G C -0.970 173.812 174.900 -0.197 0.000 1.263 271 G CA -0.179 44.806 45.100 -0.191 0.000 0.964 271 G HN 0.858 nan 8.290 nan 0.000 0.479 272 C N -0.815 118.395 119.300 -0.149 0.000 3.156 272 C HA 0.606 4.810 4.460 -0.426 0.000 0.376 272 C C 1.037 175.891 174.990 -0.227 0.000 2.688 272 C CA -0.436 58.487 59.018 -0.159 0.000 1.735 272 C CB 0.745 28.431 27.740 -0.089 0.000 2.823 272 C HN 0.889 nan 8.230 nan 0.000 0.483 273 C N 2.255 121.429 119.300 -0.210 0.000 2.211 273 C HA 0.391 4.595 4.460 -0.426 0.000 0.393 273 C C 1.591 176.249 174.990 -0.552 0.000 1.531 273 C CA 1.734 60.581 59.018 -0.285 0.000 1.465 273 C CB -1.493 26.178 27.740 -0.115 0.000 2.534 273 C HN 1.366 nan 8.230 nan 0.000 0.592 274 G N 2.919 111.182 108.800 -0.896 0.000 2.258 274 G HA2 -0.216 3.489 3.960 -0.426 0.000 0.233 274 G HA3 -0.216 3.489 3.960 -0.426 0.000 0.233 274 G C 0.160 174.624 174.900 -0.726 0.000 1.006 274 G CA 0.424 44.666 45.100 -1.430 0.000 0.620 274 G HN 1.101 nan 8.290 nan 0.000 0.511 275 T N 0.082 114.250 114.554 -0.643 0.000 2.868 275 T HA 0.640 4.735 4.350 -0.426 0.000 0.292 275 T C 0.390 174.843 174.700 -0.412 0.000 1.028 275 T CA 1.004 62.596 62.100 -0.847 0.000 1.059 275 T CB 1.863 70.228 68.868 -0.838 0.000 0.991 275 T HN 1.568 nan 8.240 nan 0.000 0.531 276 T N -2.051 112.409 114.554 -0.155 0.000 2.812 276 T HA 0.539 4.633 4.350 -0.426 0.000 0.294 276 T C -2.454 172.298 174.700 0.087 0.000 1.159 276 T CA -1.851 60.258 62.100 0.015 0.000 1.008 276 T CB 1.278 70.179 68.868 0.054 0.000 1.289 276 T HN 0.230 nan 8.240 nan 0.000 0.514 277 P HA -0.067 nan 4.420 nan 0.000 0.216 277 P C 1.375 178.611 177.300 -0.107 0.000 1.150 277 P CA 1.116 64.132 63.100 -0.140 0.000 0.837 277 P CB 0.119 31.612 31.700 -0.345 0.000 0.786 278 E N -1.259 118.873 120.200 -0.113 0.000 2.153 278 E HA -0.221 3.873 4.350 -0.426 0.000 0.194 278 E C 1.695 178.135 176.600 -0.266 0.000 0.988 278 E CA 1.478 57.780 56.400 -0.163 0.000 0.811 278 E CB -0.646 28.963 29.700 -0.152 0.000 0.746 278 E HN 0.360 nan 8.360 nan 0.000 0.466 279 H N -1.171 117.681 119.070 -0.365 0.000 2.321 279 H HA -0.060 4.240 4.556 -0.426 0.000 0.300 279 H C 2.017 176.602 175.328 -1.239 0.000 1.087 279 H CA 1.722 57.362 56.048 -0.679 0.000 1.319 279 H CB -0.178 29.135 29.762 -0.749 0.000 1.379 279 H HN 0.034 nan 8.280 nan 0.000 0.501 280 V N 0.990 120.424 119.914 -0.800 0.000 2.490 280 V HA -0.255 3.609 4.120 -0.426 0.000 0.250 280 V C 2.045 177.943 176.094 -0.327 0.000 1.061 280 V CA 1.726 63.629 62.300 -0.661 0.000 1.064 280 V CB -0.367 31.376 31.823 -0.134 0.000 0.670 280 V HN 0.418 nan 8.190 nan 0.000 0.461 281 K N -0.335 119.923 120.400 -0.237 0.000 2.063 281 K HA -0.143 3.921 4.320 -0.426 0.000 0.208 281 K C 2.085 178.617 176.600 -0.113 0.000 1.048 281 K CA 1.203 57.411 56.287 -0.133 0.000 0.928 281 K CB -0.269 32.158 32.500 -0.122 0.000 0.713 281 K HN 0.257 nan 8.250 nan 0.000 0.442 282 L N 0.115 121.238 121.223 -0.166 0.000 2.141 282 L HA -0.110 3.974 4.340 -0.426 0.000 0.209 282 L C 2.257 179.196 176.870 0.115 0.000 1.094 282 L CA 1.515 56.325 54.840 -0.050 0.000 0.763 282 L CB -0.908 41.126 42.059 -0.041 0.000 0.908 282 L HN 0.095 nan 8.230 nan 0.000 0.437 283 F N 0.403 120.375 119.950 0.038 0.000 2.134 283 F HA -0.182 4.090 4.527 -0.426 0.000 0.299 283 F C 2.787 178.578 175.800 -0.015 0.000 1.097 283 F CA 0.975 58.989 58.000 0.024 0.000 1.264 283 F CB -1.120 37.942 39.000 0.103 0.000 1.001 283 F HN 0.082 nan 8.300 nan 0.000 0.479 284 R N 0.911 121.511 120.500 0.167 0.000 2.081 284 R HA -0.159 3.925 4.340 -0.426 0.000 0.235 284 R C 2.160 178.480 176.300 0.034 0.000 1.131 284 R CA 1.494 57.640 56.100 0.078 0.000 0.960 284 R CB -0.413 29.911 30.300 0.039 0.000 0.856 284 R HN 0.015 nan 8.270 nan 0.000 0.436 285 K N -0.429 119.985 120.400 0.024 0.000 2.025 285 K HA -0.024 4.040 4.320 -0.426 0.000 0.207 285 K C 1.792 178.392 176.600 -0.000 0.000 1.049 285 K CA 1.829 58.115 56.287 -0.001 0.000 0.933 285 K CB -0.509 31.980 32.500 -0.019 0.000 0.714 285 K HN 0.074 nan 8.250 nan 0.000 0.438 286 V N 0.912 120.840 119.914 0.023 0.000 2.307 286 V HA -0.187 3.678 4.120 -0.426 0.000 0.245 286 V C 2.318 178.384 176.094 -0.047 0.000 1.045 286 V CA 1.730 64.033 62.300 0.005 0.000 1.024 286 V CB -0.524 31.323 31.823 0.040 0.000 0.651 286 V HN 0.323 nan 8.190 nan 0.000 0.449 287 L N 0.264 121.457 121.223 -0.051 0.000 2.005 287 L HA 0.229 4.313 4.340 -0.426 0.000 0.207 287 L C 1.498 178.310 176.870 -0.097 0.000 1.072 287 L CA 2.161 56.939 54.840 -0.103 0.000 0.744 287 L CB -1.030 40.983 42.059 -0.075 0.000 0.895 287 L HN 0.514 nan 8.230 nan 0.000 0.433 288 G N -0.547 108.224 108.800 -0.049 0.000 2.564 288 G HA2 -0.325 3.380 3.960 -0.426 0.000 0.273 288 G HA3 -0.325 3.380 3.960 -0.426 0.000 0.273 288 G C -0.233 174.639 174.900 -0.047 0.000 1.242 288 G CA 0.179 45.251 45.100 -0.046 0.000 0.951 288 G HN 0.533 nan 8.290 nan 0.000 0.564 289 N N 1.943 120.615 118.700 -0.047 0.000 2.444 289 N HA 0.543 5.027 4.740 -0.426 0.000 0.262 289 N C 0.020 175.501 175.510 -0.048 0.000 0.974 289 N CA -0.166 52.864 53.050 -0.034 0.000 0.933 289 N CB 1.395 39.871 38.487 -0.018 0.000 1.137 289 N HN 0.609 nan 8.380 nan 0.000 0.498 290 R N 0.666 121.141 120.500 -0.042 0.000 2.725 290 R HA 0.364 4.449 4.340 -0.426 0.000 0.277 290 R C -0.602 175.748 176.300 0.083 0.000 0.987 290 R CA -0.989 55.088 56.100 -0.037 0.000 0.901 290 R CB 2.204 32.362 30.300 -0.238 0.000 1.207 290 R HN 0.285 nan 8.270 nan 0.000 0.463 291 K N 3.234 123.717 120.400 0.138 0.000 2.234 291 K HA 0.252 4.316 4.320 -0.426 0.000 0.282 291 K C -2.195 174.576 176.600 0.284 0.000 1.039 291 K CA -1.724 54.664 56.287 0.169 0.000 0.928 291 K CB 0.775 33.354 32.500 0.131 0.000 1.039 291 K HN 0.230 nan 8.250 nan 0.000 0.470 292 P HA -0.034 nan 4.420 nan 0.000 0.269 292 P C -0.611 176.750 177.300 0.102 0.000 1.209 292 P CA -0.447 62.792 63.100 0.233 0.000 0.776 292 P CB 0.610 32.447 31.700 0.227 0.000 0.876 293 L N 1.781 122.955 121.223 -0.081 0.000 2.472 293 L HA 0.175 4.259 4.340 -0.426 0.000 0.260 293 L C 1.006 177.859 176.870 -0.030 0.000 1.209 293 L CA 0.416 55.187 54.840 -0.114 0.000 0.817 293 L CB -0.364 41.525 42.059 -0.283 0.000 1.106 293 L HN 0.441 nan 8.230 nan 0.000 0.479 294 Q N 2.341 122.125 119.800 -0.027 0.000 2.245 294 Q HA 0.507 4.591 4.340 -0.426 0.000 0.256 294 Q C -1.053 174.924 176.000 -0.038 0.000 0.942 294 Q CA -0.673 55.120 55.803 -0.018 0.000 0.896 294 Q CB 1.680 30.413 28.738 -0.008 0.000 1.272 294 Q HN 0.737 nan 8.270 nan 0.000 0.442 295 R N 0.782 121.255 120.500 -0.046 0.000 2.836 295 R HA 0.695 4.779 4.340 -0.426 0.000 0.269 295 R C -1.402 174.855 176.300 -0.071 0.000 1.010 295 R CA -1.121 54.942 56.100 -0.061 0.000 0.930 295 R CB 1.319 31.580 30.300 -0.066 0.000 1.218 295 R HN 0.162 nan 8.270 nan 0.000 0.473 296 K N 1.705 122.056 120.400 -0.081 0.000 2.502 296 K HA 0.231 4.295 4.320 -0.426 0.000 0.254 296 K C -1.159 175.370 176.600 -0.117 0.000 0.947 296 K CA -0.745 55.490 56.287 -0.087 0.000 0.834 296 K CB 1.544 34.002 32.500 -0.071 0.000 1.112 296 K HN 0.641 nan 8.250 nan 0.000 0.427 297 K N 2.165 122.488 120.400 -0.128 0.000 2.258 297 K HA 0.218 4.282 4.320 -0.426 0.000 0.264 297 K C -0.538 175.953 176.600 -0.182 0.000 1.007 297 K CA -0.353 55.828 56.287 -0.177 0.000 0.941 297 K CB 0.800 33.216 32.500 -0.139 0.000 0.966 297 K HN 0.250 nan 8.250 nan 0.000 0.480 298 K N 1.783 122.003 120.400 -0.300 0.000 2.295 298 K HA 0.096 4.160 4.320 -0.426 0.000 0.270 298 K C -0.188 176.361 176.600 -0.085 0.000 1.011 298 K CA -0.278 55.871 56.287 -0.229 0.000 0.953 298 K CB 0.751 33.019 32.500 -0.387 0.000 0.956 298 K HN 0.469 nan 8.250 nan 0.000 0.477 299 R N 2.630 123.122 120.500 -0.013 0.000 2.534 299 R HA 0.502 4.586 4.340 -0.426 0.000 0.301 299 R C -0.814 175.531 176.300 0.075 0.000 0.961 299 R CA -0.503 55.614 56.100 0.028 0.000 0.871 299 R CB 0.760 31.056 30.300 -0.006 0.000 1.170 299 R HN 0.727 nan 8.270 nan 0.000 0.446 300 I N -0.829 119.799 120.570 0.097 0.000 3.102 300 I HA 0.520 4.435 4.170 -0.426 0.000 0.310 300 I C -1.519 174.661 176.117 0.105 0.000 1.246 300 I CA -1.149 60.226 61.300 0.125 0.000 0.979 300 I CB 2.098 40.192 38.000 0.157 0.000 1.267 300 I HN 0.465 nan 8.210 nan 0.000 0.451 301 F N 3.142 123.108 119.950 0.027 0.000 2.361 301 F HA 0.847 5.118 4.527 -0.427 0.000 0.364 301 F C -0.097 175.747 175.800 0.073 0.000 1.120 301 F CA -0.140 57.847 58.000 -0.022 0.000 1.102 301 F CB 0.936 39.881 39.000 -0.091 0.000 1.183 301 F HN 0.807 nan 8.300 nan 0.000 0.476 302 A N 4.919 127.610 122.820 -0.215 0.000 2.587 302 A HA 0.814 4.878 4.320 -0.426 0.000 0.293 302 A C -1.504 176.011 177.584 -0.114 0.000 1.087 302 A CA -0.437 51.609 52.037 0.015 0.000 0.692 302 A CB 1.434 20.452 19.000 0.029 0.000 1.291 302 A HN 0.979 nan 8.150 nan 0.000 0.407 303 V N -1.015 118.937 119.914 0.064 0.000 3.074 303 V HA 1.014 4.879 4.120 -0.426 0.000 0.314 303 V C -0.122 176.016 176.094 0.073 0.000 1.117 303 V CA -0.109 62.212 62.300 0.034 0.000 1.014 303 V CB 1.386 33.264 31.823 0.092 0.000 1.057 303 V HN 1.966 nan 8.190 nan 0.000 0.438 304 S N 0.466 116.226 115.700 0.101 0.000 2.625 304 S HA 0.906 5.120 4.470 -0.426 0.000 0.271 304 S C -0.523 174.160 174.600 0.138 0.000 1.161 304 S CA -0.021 58.238 58.200 0.098 0.000 0.820 304 S CB 1.553 64.787 63.200 0.057 0.000 1.137 304 S HN 2.283 nan 8.310 nan 0.000 0.470 305 S N -0.533 115.188 115.700 0.036 0.000 2.740 305 S HA 0.748 4.962 4.470 -0.426 0.000 0.300 305 S C -2.597 171.926 174.600 -0.128 0.000 1.147 305 S CA -1.614 56.537 58.200 -0.082 0.000 0.871 305 S CB 0.916 64.073 63.200 -0.071 0.000 1.173 305 S HN 0.415 nan 8.310 nan 0.000 0.510 306 P HA -0.058 nan 4.420 nan 0.000 0.216 306 P C 1.281 178.542 177.300 -0.065 0.000 1.150 306 P CA 1.746 64.738 63.100 -0.180 0.000 0.837 306 P CB -0.031 31.442 31.700 -0.377 0.000 0.786 307 S N -3.336 112.320 115.700 -0.073 0.000 2.523 307 S HA 0.205 4.419 4.470 -0.426 0.000 0.217 307 S C 0.584 175.185 174.600 0.001 0.000 0.996 307 S CA -0.172 58.021 58.200 -0.012 0.000 0.921 307 S CB -0.170 63.028 63.200 -0.004 0.000 0.829 307 S HN -0.005 nan 8.310 nan 0.000 0.495 308 K N 0.871 121.267 120.400 -0.006 0.000 2.427 308 K HA 0.530 4.594 4.320 -0.426 0.000 0.252 308 K C -2.056 174.556 176.600 0.020 0.000 0.931 308 K CA -0.732 55.560 56.287 0.009 0.000 0.793 308 K CB 2.267 34.773 32.500 0.010 0.000 1.211 308 K HN 0.135 nan 8.250 nan 0.000 0.426 309 L N 3.235 124.468 121.223 0.017 0.000 2.298 309 L HA 0.340 4.425 4.340 -0.426 0.000 0.284 309 L C -1.264 175.628 176.870 0.037 0.000 1.013 309 L CA -0.597 54.254 54.840 0.019 0.000 0.824 309 L CB 1.652 43.701 42.059 -0.017 0.000 1.221 309 L HN 0.353 nan 8.230 nan 0.000 0.418 310 V N 4.459 124.415 119.914 0.070 0.000 2.333 310 V HA 0.445 4.310 4.120 -0.426 0.000 0.274 310 V C 0.271 176.461 176.094 0.160 0.000 1.028 310 V CA -0.388 61.967 62.300 0.092 0.000 0.851 310 V CB 1.223 33.078 31.823 0.054 0.000 1.000 310 V HN 0.830 nan 8.190 nan 0.000 0.456 311 T N 5.395 120.056 114.554 0.177 0.000 2.837 311 T HA 0.451 4.545 4.350 -0.426 0.000 0.285 311 T C 0.083 174.927 174.700 0.240 0.000 0.984 311 T CA -0.077 62.173 62.100 0.251 0.000 1.049 311 T CB 0.616 69.594 68.868 0.182 0.000 0.947 311 T HN 0.387 nan 8.240 nan 0.000 0.472 312 F N 3.299 123.331 119.950 0.136 0.000 2.666 312 F HA 0.147 4.417 4.527 -0.428 0.000 0.362 312 F C 1.067 176.894 175.800 0.044 0.000 1.190 312 F CA -0.650 57.363 58.000 0.022 0.000 1.328 312 F CB -0.073 38.952 39.000 0.042 0.000 1.682 312 F HN 0.556 nan 8.300 nan 0.000 0.623 313 D N -0.939 119.579 120.400 0.197 0.000 2.538 313 D HA 0.052 4.437 4.640 -0.426 0.000 0.231 313 D C 0.095 176.537 176.300 0.237 0.000 1.229 313 D CA -0.022 54.098 54.000 0.200 0.000 0.828 313 D CB -0.227 40.686 40.800 0.189 0.000 1.035 313 D HN 0.408 nan 8.370 nan 0.000 0.495 314 H N -2.754 116.318 119.070 0.003 0.000 2.950 314 H HA 0.266 4.568 4.556 -0.425 0.000 0.307 314 H C -1.602 173.719 175.328 -0.011 0.000 1.403 314 H CA -1.163 54.895 56.048 0.017 0.000 1.145 314 H CB -0.157 29.607 29.762 0.004 0.000 1.844 314 H HN -0.127 nan 8.280 nan 0.000 0.515 315 F N 2.153 122.018 119.950 -0.142 0.000 2.571 315 F HA 0.313 4.583 4.527 -0.429 0.000 0.384 315 F C -0.400 175.184 175.800 -0.360 0.000 1.058 315 F CA -0.010 57.870 58.000 -0.201 0.000 1.200 315 F CB 0.312 39.275 39.000 -0.062 0.000 1.077 315 F HN 0.314 nan 8.300 nan 0.000 0.558 316 V N 7.736 126.939 119.914 -1.186 0.000 2.350 316 V HA 0.215 4.080 4.120 -0.426 0.000 0.276 316 V C -0.312 175.305 176.094 -0.796 0.000 1.028 316 V CA -0.865 60.869 62.300 -0.944 0.000 0.860 316 V CB 1.170 32.294 31.823 -1.165 0.000 0.990 316 V HN 0.509 nan 8.190 nan 0.000 0.453 317 V N 7.196 126.911 119.914 -0.332 0.000 2.408 317 V HA 0.345 4.210 4.120 -0.426 0.000 0.267 317 V C 0.137 176.180 176.094 -0.085 0.000 1.047 317 V CA -0.063 62.180 62.300 -0.094 0.000 0.937 317 V CB 0.969 32.840 31.823 0.080 0.000 0.999 317 V HN 0.651 nan 8.190 nan 0.000 0.472 318 I N 4.870 125.402 120.570 -0.063 0.000 2.330 318 I HA 0.382 4.297 4.170 -0.426 0.000 0.286 318 I C 1.153 177.270 176.117 0.000 0.000 1.025 318 I CA -0.221 61.062 61.300 -0.028 0.000 1.197 318 I CB 1.225 39.214 38.000 -0.019 0.000 1.358 318 I HN 0.679 nan 8.210 nan 0.000 0.467 319 G N 4.618 113.420 108.800 0.003 0.000 2.340 319 G HA2 0.047 3.752 3.960 -0.426 0.000 0.245 319 G HA3 0.047 3.752 3.960 -0.426 0.000 0.245 319 G C 0.833 175.732 174.900 -0.002 0.000 1.294 319 G CA -0.287 44.818 45.100 0.009 0.000 0.896 319 G HN 0.908 nan 8.290 nan 0.000 0.522 320 E N 1.827 122.029 120.200 0.003 0.000 2.400 320 E HA -0.010 4.084 4.350 -0.426 0.000 0.195 320 E C 1.875 178.468 176.600 -0.012 0.000 1.012 320 E CA -0.266 56.130 56.400 -0.007 0.000 0.875 320 E CB 0.070 29.773 29.700 0.005 0.000 0.859 320 E HN 0.560 nan 8.360 nan 0.000 0.498 321 R N 0.902 121.400 120.500 -0.004 0.000 2.200 321 R HA 0.023 4.107 4.340 -0.426 0.000 0.234 321 R C 0.854 177.150 176.300 -0.006 0.000 1.127 321 R CA 0.853 56.953 56.100 0.000 0.000 0.989 321 R CB -0.363 29.943 30.300 0.009 0.000 0.869 321 R HN 0.259 nan 8.270 nan 0.000 0.459 322 I N 2.281 122.834 120.570 -0.028 0.000 2.270 322 I HA 0.026 3.941 4.170 -0.426 0.000 0.294 322 I C -0.143 175.926 176.117 -0.080 0.000 1.164 322 I CA -0.066 61.205 61.300 -0.050 0.000 1.680 322 I CB -0.391 37.562 38.000 -0.078 0.000 1.494 322 I HN 0.086 nan 8.210 nan 0.000 0.767 323 N N 5.636 124.319 118.700 -0.028 0.000 2.455 323 N HA 0.293 4.777 4.740 -0.426 0.000 0.285 323 N C -2.419 173.114 175.510 0.038 0.000 1.080 323 N CA -1.478 51.561 53.050 -0.019 0.000 0.932 323 N CB 2.797 41.268 38.487 -0.027 0.000 1.610 323 N HN -0.118 nan 8.380 nan 0.000 0.493 324 P HA 0.118 nan 4.420 nan 0.000 0.231 324 P C -0.029 177.281 177.300 0.018 0.000 1.168 324 P CA 0.275 63.463 63.100 0.146 0.000 0.779 324 P CB 0.078 32.000 31.700 0.370 0.000 0.844 325 A N 0.690 123.489 122.820 -0.035 0.000 2.587 325 A HA 0.328 4.392 4.320 -0.426 0.000 0.235 325 A C 1.711 179.292 177.584 -0.006 0.000 1.044 325 A CA 0.772 52.777 52.037 -0.053 0.000 0.754 325 A CB -1.344 17.641 19.000 -0.025 0.000 0.968 325 A HN 0.385 nan 8.150 nan 0.000 0.509 326 G N 2.218 111.010 108.800 -0.013 0.000 2.225 326 G HA2 -0.321 3.383 3.960 -0.426 0.000 0.272 326 G HA3 -0.321 3.383 3.960 -0.426 0.000 0.272 326 G C 0.468 175.382 174.900 0.023 0.000 0.996 326 G CA 1.118 46.223 45.100 0.010 0.000 0.710 326 G HN 1.001 nan 8.290 nan 0.000 0.522 327 R N -0.515 120.011 120.500 0.044 0.000 2.748 327 R HA 0.331 4.416 4.340 -0.426 0.000 0.283 327 R C 1.366 177.747 176.300 0.136 0.000 1.507 327 R CA -0.273 55.873 56.100 0.076 0.000 1.666 327 R CB 0.585 30.932 30.300 0.079 0.000 1.237 327 R HN 0.242 nan 8.270 nan 0.000 0.633 328 K N 1.450 121.924 120.400 0.124 0.000 2.189 328 K HA -0.291 3.773 4.320 -0.426 0.000 0.207 328 K C 1.820 178.538 176.600 0.197 0.000 1.046 328 K CA 1.762 58.165 56.287 0.194 0.000 0.928 328 K CB 0.221 32.800 32.500 0.131 0.000 0.720 328 K HN 0.002 nan 8.250 nan 0.000 0.458 329 K N 0.973 121.448 120.400 0.125 0.000 1.973 329 K HA -0.166 3.899 4.320 -0.426 0.000 0.212 329 K C 1.931 178.588 176.600 0.095 0.000 1.047 329 K CA 1.503 57.843 56.287 0.088 0.000 0.937 329 K CB -0.666 31.872 32.500 0.062 0.000 0.721 329 K HN 0.141 nan 8.250 nan 0.000 0.440 330 L N 0.799 122.093 121.223 0.117 0.000 2.012 330 L HA -0.154 3.930 4.340 -0.426 0.000 0.210 330 L C 2.206 179.174 176.870 0.163 0.000 1.073 330 L CA 2.120 57.033 54.840 0.123 0.000 0.748 330 L CB -0.868 41.270 42.059 0.130 0.000 0.891 330 L HN 0.559 nan 8.230 nan 0.000 0.431 331 W N 0.370 121.685 121.300 0.025 0.000 2.318 331 W HA -0.317 4.106 4.660 -0.396 0.000 0.313 331 W C 2.101 178.626 176.519 0.011 0.000 1.221 331 W CA 1.897 59.258 57.345 0.026 0.000 1.266 331 W CB -0.219 29.254 29.460 0.023 0.000 1.150 331 W HN 0.389 nan 8.180 nan 0.000 0.496 332 A N 0.576 123.309 122.820 -0.146 0.000 2.015 332 A HA -0.119 3.946 4.320 -0.426 0.000 0.219 332 A C 1.088 178.513 177.584 -0.266 0.000 1.163 332 A CA 1.090 52.962 52.037 -0.274 0.000 0.646 332 A CB -0.555 18.404 19.000 -0.070 0.000 0.806 332 A HN 0.189 nan 8.150 nan 0.000 0.448 336 K N 1.605 121.813 120.400 -0.320 0.000 2.487 336 K HA 0.175 4.239 4.320 -0.426 0.000 0.192 336 K C 0.871 177.326 176.600 -0.242 0.000 1.027 336 K CA 1.290 57.444 56.287 -0.221 0.000 1.054 336 K CB -0.217 32.196 32.500 -0.145 0.000 0.824 336 K HN 0.391 nan 8.250 nan 0.000 0.510 337 G N 1.327 109.857 108.800 -0.451 0.000 2.198 337 G HA2 -0.302 3.402 3.960 -0.426 0.000 0.257 337 G HA3 -0.302 3.402 3.960 -0.426 0.000 0.257 337 G C -0.445 174.421 174.900 -0.056 0.000 1.042 337 G CA 0.185 44.964 45.100 -0.535 0.000 0.791 337 G HN 0.473 nan 8.290 nan 0.000 0.502 338 N N 0.319 118.992 118.700 -0.044 0.000 2.475 338 N HA 0.242 4.726 4.740 -0.426 0.000 0.267 338 N C 1.177 176.873 175.510 0.310 0.000 1.169 338 N CA 0.424 53.541 53.050 0.112 0.000 0.947 338 N CB 0.623 39.137 38.487 0.046 0.000 1.061 338 N HN 0.598 nan 8.380 nan 0.000 0.466 339 E N 2.523 122.884 120.200 0.269 0.000 2.132 339 E HA 0.004 4.098 4.350 -0.426 0.000 0.193 339 E C 0.863 177.549 176.600 0.144 0.000 0.951 339 E CA 0.333 56.874 56.400 0.235 0.000 0.843 339 E CB 0.160 29.977 29.700 0.195 0.000 0.807 339 E HN 0.688 nan 8.360 nan 0.000 0.467 340 E N 0.858 121.125 120.200 0.111 0.000 2.267 340 E HA -0.215 3.879 4.350 -0.426 0.000 0.197 340 E C 1.981 178.624 176.600 0.072 0.000 0.998 340 E CA 0.673 57.118 56.400 0.076 0.000 0.830 340 E CB -0.065 29.671 29.700 0.060 0.000 0.751 340 E HN 0.177 nan 8.360 nan 0.000 0.491 341 I N 0.581 121.202 120.570 0.085 0.000 2.202 341 I HA -0.208 3.707 4.170 -0.426 0.000 0.242 341 I C 2.127 178.290 176.117 0.077 0.000 1.091 341 I CA 1.049 62.394 61.300 0.075 0.000 1.368 341 I CB -0.131 37.915 38.000 0.076 0.000 1.058 341 I HN -0.136 nan 8.210 nan 0.000 0.410 342 V N 1.055 121.032 119.914 0.104 0.000 2.407 342 V HA -0.280 3.585 4.120 -0.426 0.000 0.248 342 V C 2.525 178.656 176.094 0.061 0.000 1.055 342 V CA 2.131 64.484 62.300 0.089 0.000 1.049 342 V CB -0.633 31.262 31.823 0.119 0.000 0.662 342 V HN 0.414 nan 8.190 nan 0.000 0.455 343 I N -0.140 120.468 120.570 0.064 0.000 2.286 343 I HA -0.259 3.656 4.170 -0.426 0.000 0.248 343 I C 2.589 178.730 176.117 0.040 0.000 1.115 343 I CA 1.649 62.979 61.300 0.049 0.000 1.392 343 I CB -0.417 37.610 38.000 0.046 0.000 1.065 343 I HN 0.328 nan 8.210 nan 0.000 0.418 344 K N 1.044 121.470 120.400 0.042 0.000 2.009 344 K HA -0.233 3.832 4.320 -0.426 0.000 0.210 344 K C 2.013 178.632 176.600 0.031 0.000 1.049 344 K CA 1.583 57.891 56.287 0.035 0.000 0.929 344 K CB -0.010 32.512 32.500 0.037 0.000 0.714 344 K HN 0.133 nan 8.250 nan 0.000 0.440 345 E N 0.425 120.645 120.200 0.033 0.000 2.077 345 E HA -0.166 3.929 4.350 -0.426 0.000 0.193 345 E C 1.931 178.545 176.600 0.023 0.000 0.989 345 E CA 1.253 57.670 56.400 0.027 0.000 0.800 345 E CB -0.348 29.369 29.700 0.027 0.000 0.746 345 E HN 0.467 nan 8.360 nan 0.000 0.452 346 A N 1.524 124.359 122.820 0.025 0.000 1.877 346 A HA -0.186 3.878 4.320 -0.426 0.000 0.216 346 A C 2.096 179.695 177.584 0.025 0.000 1.186 346 A CA 1.564 53.616 52.037 0.024 0.000 0.620 346 A CB -0.308 18.709 19.000 0.030 0.000 0.822 346 A HN 0.106 nan 8.150 nan 0.000 0.443 347 K N -0.818 119.598 120.400 0.026 0.000 2.097 347 K HA -0.076 3.989 4.320 -0.426 0.000 0.205 347 K C 2.082 178.695 176.600 0.022 0.000 1.050 347 K CA 1.632 57.933 56.287 0.024 0.000 0.938 347 K CB -0.337 32.177 32.500 0.024 0.000 0.718 347 K HN 0.539 nan 8.250 nan 0.000 0.442 348 T N 1.609 116.176 114.554 0.021 0.000 2.737 348 T HA -0.157 3.937 4.350 -0.426 0.000 0.265 348 T C 1.896 176.607 174.700 0.019 0.000 1.038 348 T CA 1.163 63.275 62.100 0.020 0.000 1.144 348 T CB -0.176 68.703 68.868 0.019 0.000 0.866 348 T HN 0.284 nan 8.240 nan 0.000 0.434 349 Q N 0.353 120.165 119.800 0.019 0.000 2.061 349 Q HA -0.085 3.999 4.340 -0.426 0.000 0.204 349 Q C 2.614 178.626 176.000 0.021 0.000 0.984 349 Q CA 1.260 57.075 55.803 0.019 0.000 0.846 349 Q CB -0.495 28.253 28.738 0.017 0.000 0.902 349 Q HN 0.340 nan 8.270 nan 0.000 0.421 350 V N 1.079 121.006 119.914 0.021 0.000 2.343 350 V HA -0.262 3.602 4.120 -0.426 0.000 0.247 350 V C 2.158 178.265 176.094 0.021 0.000 1.051 350 V CA 2.041 64.354 62.300 0.021 0.000 1.036 350 V CB -0.562 31.274 31.823 0.021 0.000 0.654 350 V HN 0.417 nan 8.190 nan 0.000 0.451 351 E N 0.031 120.242 120.200 0.020 0.000 2.153 351 E HA -0.232 3.862 4.350 -0.426 0.000 0.194 351 E C 1.831 178.443 176.600 0.019 0.000 0.988 351 E CA 0.923 57.334 56.400 0.018 0.000 0.811 351 E CB 0.086 29.796 29.700 0.017 0.000 0.746 351 E HN 0.349 nan 8.360 nan 0.000 0.466 352 K N -0.914 119.499 120.400 0.020 0.000 2.487 352 K HA 0.068 4.132 4.320 -0.426 0.000 0.192 352 K C 1.025 177.642 176.600 0.027 0.000 1.027 352 K CA 0.832 57.132 56.287 0.022 0.000 1.054 352 K CB 0.978 33.490 32.500 0.020 0.000 0.824 352 K HN 0.337 nan 8.250 nan 0.000 0.510 353 G N 0.012 108.829 108.800 0.029 0.000 2.227 353 G HA2 -0.175 3.530 3.960 -0.426 0.000 0.168 353 G HA3 -0.175 3.530 3.960 -0.426 0.000 0.168 353 G C 0.162 175.086 174.900 0.040 0.000 1.006 353 G CA -0.131 44.992 45.100 0.038 0.000 0.684 353 G HN 0.412 nan 8.290 nan 0.000 0.489 354 A N 0.361 123.200 122.820 0.031 0.000 2.488 354 A HA 0.647 4.712 4.320 -0.426 0.000 0.249 354 A C 0.970 178.563 177.584 0.015 0.000 1.083 354 A CA 0.933 52.983 52.037 0.023 0.000 0.768 354 A CB 0.283 19.294 19.000 0.019 0.000 1.017 354 A HN 0.394 nan 8.150 nan 0.000 0.496 355 E N 1.009 121.208 120.200 -0.002 0.000 2.431 355 E HA 0.182 4.277 4.350 -0.426 0.000 0.200 355 E C -0.569 176.028 176.600 -0.005 0.000 0.995 355 E CA 0.389 56.787 56.400 -0.004 0.000 0.915 355 E CB 0.632 30.322 29.700 -0.017 0.000 0.930 355 E HN 0.486 nan 8.360 nan 0.000 0.496 356 V N 1.528 121.435 119.914 -0.012 0.000 2.925 356 V HA 0.361 4.226 4.120 -0.426 0.000 0.311 356 V C -0.854 175.244 176.094 0.007 0.000 1.104 356 V CA -0.750 61.556 62.300 0.010 0.000 0.954 356 V CB 2.362 34.197 31.823 0.020 0.000 1.022 356 V HN 0.041 nan 8.190 nan 0.000 0.427 357 L N 2.495 123.726 121.223 0.013 0.000 2.325 357 L HA 0.544 4.628 4.340 -0.426 0.000 0.281 357 L C -0.601 176.257 176.870 -0.020 0.000 1.004 357 L CA -0.465 54.375 54.840 0.000 0.000 0.823 357 L CB 1.883 43.947 42.059 0.010 0.000 1.236 357 L HN 0.643 nan 8.230 nan 0.000 0.415 358 D N 2.156 122.535 120.400 -0.036 0.000 2.345 358 D HA 0.405 4.790 4.640 -0.426 0.000 0.247 358 D C -0.996 175.248 176.300 -0.094 0.000 1.108 358 D CA 0.076 54.037 54.000 -0.065 0.000 0.894 358 D CB 1.419 42.181 40.800 -0.064 0.000 1.203 358 D HN 0.100 nan 8.370 nan 0.000 0.430 359 V N 5.032 124.867 119.914 -0.132 0.000 2.482 359 V HA 0.383 4.248 4.120 -0.426 0.000 0.295 359 V C -0.361 175.535 176.094 -0.330 0.000 1.026 359 V CA -0.958 61.194 62.300 -0.245 0.000 0.856 359 V CB 1.479 33.178 31.823 -0.206 0.000 1.001 359 V HN 0.652 nan 8.190 nan 0.000 0.424 360 N N 3.486 121.935 118.700 -0.418 0.000 2.225 360 N HA 0.489 4.973 4.740 -0.426 0.000 0.298 360 N C -1.137 174.141 175.510 -0.387 0.000 1.076 360 N CA -0.439 52.446 53.050 -0.276 0.000 0.792 360 N CB 2.251 40.672 38.487 -0.109 0.000 1.498 360 N HN 0.426 nan 8.380 nan 0.000 0.474 361 F N 1.703 121.743 119.950 0.150 0.000 2.772 361 F HA 0.338 4.609 4.527 -0.426 0.000 0.302 361 F C 1.631 177.649 175.800 0.362 0.000 1.136 361 F CA 0.156 58.309 58.000 0.255 0.000 1.322 361 F CB 0.247 39.389 39.000 0.237 0.000 0.967 361 F HN 0.787 nan 8.300 nan 0.000 0.513 362 G N 1.398 110.379 108.800 0.302 0.000 2.651 362 G HA2 -0.366 3.339 3.960 -0.426 0.000 0.315 362 G HA3 -0.366 3.339 3.960 -0.426 0.000 0.315 362 G C 0.004 174.948 174.900 0.075 0.000 1.258 362 G CA 0.030 45.170 45.100 0.068 0.000 1.002 362 G HN 0.120 nan 8.290 nan 0.000 0.551 363 I N 2.455 122.991 120.570 -0.057 0.000 2.349 363 I HA 0.241 4.155 4.170 -0.426 0.000 0.302 363 I C 1.477 177.813 176.117 0.365 0.000 1.180 363 I CA 0.504 61.881 61.300 0.129 0.000 1.405 363 I CB 0.511 38.571 38.000 0.100 0.000 1.474 363 I HN 0.595 nan 8.210 nan 0.000 0.632 364 E N 2.257 122.609 120.200 0.253 0.000 2.147 364 E HA -0.250 3.844 4.350 -0.426 0.000 0.199 364 E C 1.955 178.646 176.600 0.151 0.000 1.005 364 E CA 1.715 58.245 56.400 0.218 0.000 0.810 364 E CB -0.056 29.735 29.700 0.152 0.000 0.736 364 E HN 0.680 nan 8.360 nan 0.000 0.460 365 S N 0.880 116.658 115.700 0.131 0.000 2.402 365 S HA -0.239 3.976 4.470 -0.426 0.000 0.233 365 S C 1.733 176.387 174.600 0.089 0.000 1.030 365 S CA 1.249 59.503 58.200 0.090 0.000 1.003 365 S CB -0.170 63.078 63.200 0.081 0.000 0.813 365 S HN 0.323 nan 8.310 nan 0.000 0.477 366 Q N -0.421 119.470 119.800 0.152 0.000 2.403 366 Q HA 0.232 4.317 4.340 -0.426 0.000 0.203 366 Q C -0.634 175.353 176.000 -0.022 0.000 0.932 366 Q CA 0.164 56.023 55.803 0.093 0.000 0.945 366 Q CB 0.152 29.012 28.738 0.202 0.000 1.045 366 Q HN 0.430 nan 8.270 nan 0.000 0.511 367 I N 0.231 120.808 120.570 0.012 0.000 2.525 367 I HA 0.086 4.001 4.170 -0.426 0.000 0.301 367 I C -0.057 176.032 176.117 -0.047 0.000 0.992 367 I CA -0.877 60.387 61.300 -0.061 0.000 1.162 367 I CB 1.253 39.269 38.000 0.027 0.000 1.332 367 I HN -0.202 nan 8.210 nan 0.000 0.458 368 D N 3.789 124.151 120.400 -0.063 0.000 2.336 368 D HA 0.114 4.498 4.640 -0.426 0.000 0.249 368 D C 1.096 177.386 176.300 -0.017 0.000 1.213 368 D CA 0.048 54.030 54.000 -0.031 0.000 0.870 368 D CB 1.300 42.084 40.800 -0.025 0.000 1.076 368 D HN 0.303 nan 8.370 nan 0.000 0.483 369 V N 5.780 125.664 119.914 -0.051 0.000 2.527 369 V HA -0.307 3.558 4.120 -0.426 0.000 0.255 369 V C 2.350 178.398 176.094 -0.078 0.000 1.081 369 V CA 2.063 64.311 62.300 -0.086 0.000 1.092 369 V CB -0.732 31.048 31.823 -0.072 0.000 0.673 369 V HN 0.649 nan 8.190 nan 0.000 0.470 370 R N -0.767 119.712 120.500 -0.035 0.000 2.236 370 R HA -0.115 3.970 4.340 -0.426 0.000 0.208 370 R C 2.231 178.529 176.300 -0.002 0.000 1.036 370 R CA 1.416 57.498 56.100 -0.030 0.000 1.001 370 R CB -0.665 29.619 30.300 -0.026 0.000 0.896 370 R HN 0.601 nan 8.270 nan 0.000 0.464 371 Y N 2.672 122.910 120.300 -0.103 0.000 2.286 371 Y HA -0.138 4.154 4.550 -0.428 0.000 0.293 371 Y C 2.290 178.137 175.900 -0.089 0.000 1.124 371 Y CA 1.216 59.274 58.100 -0.070 0.000 1.178 371 Y CB 0.152 38.575 38.460 -0.061 0.000 1.010 371 Y HN -0.081 nan 8.280 nan 0.000 0.536 372 V N -1.730 118.038 119.914 -0.243 0.000 2.515 372 V HA -0.167 3.698 4.120 -0.426 0.000 0.250 372 V C 1.752 177.708 176.094 -0.229 0.000 1.058 372 V CA 2.052 64.040 62.300 -0.520 0.000 1.064 372 V CB -0.703 30.595 31.823 -0.874 0.000 0.675 372 V HN 0.421 nan 8.190 nan 0.000 0.461 373 E N 0.510 120.617 120.200 -0.154 0.000 2.106 373 E HA -0.145 3.950 4.350 -0.426 0.000 0.192 373 E C 2.282 178.865 176.600 -0.028 0.000 0.984 373 E CA 1.361 57.715 56.400 -0.077 0.000 0.806 373 E CB -0.119 29.542 29.700 -0.064 0.000 0.750 373 E HN 0.641 nan 8.360 nan 0.000 0.458 374 K N 0.349 120.711 120.400 -0.062 0.000 2.031 374 K HA -0.095 3.969 4.320 -0.426 0.000 0.205 374 K C 2.106 178.734 176.600 0.048 0.000 1.049 374 K CA 0.706 56.997 56.287 0.007 0.000 0.939 374 K CB 0.010 32.491 32.500 -0.032 0.000 0.717 374 K HN 0.061 nan 8.250 nan 0.000 0.438 375 I N 1.157 121.671 120.570 -0.094 0.000 2.127 375 I HA -0.250 3.665 4.170 -0.426 0.000 0.241 375 I C 2.375 178.560 176.117 0.114 0.000 1.075 375 I CA 1.372 62.659 61.300 -0.022 0.000 1.334 375 I CB -1.107 36.875 38.000 -0.030 0.000 1.040 375 I HN -0.073 nan 8.210 nan 0.000 0.405 376 V N 0.639 120.642 119.914 0.149 0.000 2.392 376 V HA -0.301 3.564 4.120 -0.426 0.000 0.249 376 V C 2.573 178.782 176.094 0.192 0.000 1.059 376 V CA 2.118 64.543 62.300 0.209 0.000 1.051 376 V CB -0.758 31.178 31.823 0.187 0.000 0.658 376 V HN 0.549 nan 8.190 nan 0.000 0.455 377 Q N -0.861 119.037 119.800 0.163 0.000 2.212 377 Q HA -0.130 3.954 4.340 -0.426 0.000 0.199 377 Q C 2.131 178.301 176.000 0.283 0.000 0.950 377 Q CA 1.658 57.586 55.803 0.208 0.000 0.863 377 Q CB 0.057 28.938 28.738 0.239 0.000 0.944 377 Q HN 0.651 nan 8.270 nan 0.000 0.465 378 T N 1.420 116.112 114.554 0.230 0.000 2.770 378 T HA -0.025 4.070 4.350 -0.426 0.000 0.258 378 T C 1.841 176.646 174.700 0.174 0.000 1.039 378 T CA 0.942 63.158 62.100 0.193 0.000 1.143 378 T CB -0.219 68.724 68.868 0.125 0.000 0.866 378 T HN 0.212 nan 8.240 nan 0.000 0.428 379 L N 1.006 122.308 121.223 0.132 0.000 2.021 379 L HA -0.120 3.965 4.340 -0.426 0.000 0.215 379 L C -0.554 176.362 176.870 0.076 0.000 1.074 379 L CA 1.649 56.548 54.840 0.099 0.000 0.760 379 L CB -1.775 40.341 42.059 0.095 0.000 0.889 379 L HN 0.219 nan 8.230 nan 0.000 0.433 380 P HA -0.181 nan 4.420 nan 0.000 0.218 380 P C 1.067 178.262 177.300 -0.174 0.000 1.148 380 P CA 1.496 64.541 63.100 -0.092 0.000 0.822 380 P CB -0.008 31.541 31.700 -0.252 0.000 0.784 381 Y N -1.686 118.612 120.300 -0.003 0.000 2.231 381 Y HA -0.055 4.239 4.550 -0.426 0.000 0.294 381 Y C 2.441 178.336 175.900 -0.010 0.000 1.120 381 Y CA 0.765 58.859 58.100 -0.009 0.000 1.141 381 Y CB -1.066 37.382 38.460 -0.019 0.000 1.022 381 Y HN -0.232 nan 8.280 nan 0.000 0.523 382 V N -0.648 119.354 119.914 0.146 0.000 2.407 382 V HA -0.165 3.700 4.120 -0.426 0.000 0.245 382 V C 2.200 178.324 176.094 0.050 0.000 1.041 382 V CA 2.208 64.552 62.300 0.074 0.000 1.040 382 V CB -0.411 31.438 31.823 0.044 0.000 0.671 382 V HN 0.532 nan 8.190 nan 0.000 0.455 383 S N -0.972 114.756 115.700 0.046 0.000 2.478 383 S HA -0.003 4.212 4.470 -0.426 0.000 0.222 383 S C 1.125 175.739 174.600 0.024 0.000 1.008 383 S CA 1.029 59.249 58.200 0.033 0.000 0.928 383 S CB -0.420 62.801 63.200 0.036 0.000 0.781 383 S HN 0.774 nan 8.310 nan 0.000 0.518 384 N N -0.521 118.187 118.700 0.013 0.000 2.951 384 N HA -0.174 4.311 4.740 -0.426 0.000 0.213 384 N C 0.005 175.508 175.510 -0.012 0.000 0.877 384 N CA 1.047 54.092 53.050 -0.008 0.000 1.042 384 N CB -1.748 36.743 38.487 0.007 0.000 1.005 384 N HN 0.721 nan 8.380 nan 0.000 0.604 385 V N -2.635 117.286 119.914 0.011 0.000 2.966 385 V HA 0.802 4.667 4.120 -0.426 0.000 0.317 385 V C -2.373 173.757 176.094 0.060 0.000 1.070 385 V CA -1.894 60.422 62.300 0.027 0.000 1.008 385 V CB 1.593 33.434 31.823 0.029 0.000 1.070 385 V HN -0.198 nan 8.190 nan 0.000 0.457 386 P HA 0.396 nan 4.420 nan 0.000 0.272 386 P C -0.898 176.480 177.300 0.130 0.000 1.230 386 P CA -0.175 63.029 63.100 0.173 0.000 0.788 386 P CB 0.372 32.159 31.700 0.144 0.000 0.949 387 L N 0.436 121.731 121.223 0.121 0.000 2.334 387 L HA 0.496 4.580 4.340 -0.426 0.000 0.273 387 L C 0.454 177.251 176.870 -0.122 0.000 1.013 387 L CA -0.681 54.159 54.840 -0.001 0.000 0.816 387 L CB 1.860 43.951 42.059 0.053 0.000 1.278 387 L HN 0.271 nan 8.230 nan 0.000 0.431 388 S N 3.213 118.866 115.700 -0.080 0.000 2.423 388 S HA 0.498 4.712 4.470 -0.426 0.000 0.317 388 S C -0.463 174.062 174.600 -0.124 0.000 1.065 388 S CA -0.664 57.475 58.200 -0.101 0.000 1.111 388 S CB 0.027 63.185 63.200 -0.070 0.000 0.968 388 S HN 0.444 nan 8.310 nan 0.000 0.474 389 L N 4.670 125.813 121.223 -0.134 0.000 2.342 389 L HA 0.332 4.416 4.340 -0.426 0.000 0.285 389 L C 0.176 176.920 176.870 -0.211 0.000 1.095 389 L CA -0.440 54.364 54.840 -0.060 0.000 0.843 389 L CB 0.402 42.518 42.059 0.095 0.000 1.201 389 L HN 0.573 nan 8.230 nan 0.000 0.445 390 D N 5.723 126.032 120.400 -0.150 0.000 2.500 390 D HA 0.455 4.840 4.640 -0.426 0.000 0.219 390 D C -0.587 175.679 176.300 -0.055 0.000 1.137 390 D CA -0.066 53.812 54.000 -0.203 0.000 0.946 390 D CB 0.316 41.027 40.800 -0.148 0.000 1.022 390 D HN 0.263 nan 8.370 nan 0.000 0.518 391 I N 2.307 122.848 120.570 -0.049 0.000 2.582 391 I HA 0.181 4.095 4.170 -0.426 0.000 0.292 391 I C 1.120 177.346 176.117 0.181 0.000 1.066 391 I CA -0.581 60.818 61.300 0.166 0.000 1.053 391 I CB 2.445 40.635 38.000 0.316 0.000 1.241 391 I HN 0.129 nan 8.210 nan 0.000 0.421 392 Q N 2.112 121.994 119.800 0.137 0.000 2.274 392 Q HA 0.113 4.198 4.340 -0.426 0.000 0.198 392 Q C 0.809 176.871 176.000 0.104 0.000 0.955 392 Q CA 0.197 56.065 55.803 0.107 0.000 0.859 392 Q CB 0.140 28.912 28.738 0.057 0.000 0.956 392 Q HN 0.559 nan 8.270 nan 0.000 0.516 393 N N 1.924 120.677 118.700 0.088 0.000 2.411 393 N HA -0.080 4.404 4.740 -0.426 0.000 0.265 393 N C 0.792 176.328 175.510 0.043 0.000 1.266 393 N CA 0.067 53.150 53.050 0.055 0.000 0.889 393 N CB 1.573 40.087 38.487 0.045 0.000 1.069 393 N HN 0.019 nan 8.380 nan 0.000 0.476 394 V N 4.141 124.065 119.914 0.016 0.000 2.594 394 V HA -0.170 3.695 4.120 -0.426 0.000 0.253 394 V C 1.488 177.560 176.094 -0.036 0.000 1.069 394 V CA 1.755 64.044 62.300 -0.018 0.000 1.082 394 V CB -0.223 31.583 31.823 -0.029 0.000 0.680 394 V HN 0.662 nan 8.190 nan 0.000 0.469 395 D N -0.313 120.072 120.400 -0.024 0.000 2.149 395 D HA -0.110 4.274 4.640 -0.426 0.000 0.201 395 D C 1.917 178.186 176.300 -0.052 0.000 0.972 395 D CA 1.309 55.288 54.000 -0.037 0.000 0.835 395 D CB 0.051 40.836 40.800 -0.026 0.000 0.966 395 D HN 0.452 nan 8.370 nan 0.000 0.476 396 L N 1.101 122.304 121.223 -0.032 0.000 2.156 396 L HA -0.072 4.012 4.340 -0.426 0.000 0.208 396 L C 2.219 179.065 176.870 -0.040 0.000 1.095 396 L CA 1.507 56.322 54.840 -0.042 0.000 0.770 396 L CB -0.729 41.320 42.059 -0.017 0.000 0.914 396 L HN -0.108 nan 8.230 nan 0.000 0.439 397 T N -0.665 113.877 114.554 -0.020 0.000 2.684 397 T HA -0.250 3.845 4.350 -0.426 0.000 0.267 397 T C 1.718 176.316 174.700 -0.170 0.000 1.036 397 T CA 1.775 63.839 62.100 -0.060 0.000 1.148 397 T CB -0.135 68.645 68.868 -0.145 0.000 0.863 397 T HN 0.486 nan 8.240 nan 0.000 0.436 398 E N 0.403 120.505 120.200 -0.164 0.000 2.051 398 E HA -0.198 3.897 4.350 -0.426 0.000 0.192 398 E C 2.448 178.847 176.600 -0.335 0.000 0.991 398 E CA 1.028 57.300 56.400 -0.212 0.000 0.799 398 E CB 0.030 29.667 29.700 -0.105 0.000 0.748 398 E HN 0.080 nan 8.360 nan 0.000 0.449 399 R N 0.208 120.569 120.500 -0.232 0.000 2.091 399 R HA -0.088 3.997 4.340 -0.426 0.000 0.238 399 R C 2.083 178.226 176.300 -0.262 0.000 1.136 399 R CA 1.553 57.507 56.100 -0.242 0.000 0.959 399 R CB -0.754 29.452 30.300 -0.157 0.000 0.856 399 R HN 0.319 nan 8.270 nan 0.000 0.437 400 A N -0.135 122.576 122.820 -0.182 0.000 1.897 400 A HA -0.049 4.015 4.320 -0.426 0.000 0.215 400 A C 2.161 179.662 177.584 -0.138 0.000 1.181 400 A CA 1.021 52.996 52.037 -0.104 0.000 0.620 400 A CB -0.456 18.555 19.000 0.018 0.000 0.821 400 A HN 0.242 nan 8.150 nan 0.000 0.443 401 L N -0.170 120.918 121.223 -0.225 0.000 2.056 401 L HA -0.188 3.896 4.340 -0.426 0.000 0.207 401 L C 2.855 179.477 176.870 -0.412 0.000 1.078 401 L CA 1.700 56.403 54.840 -0.228 0.000 0.749 401 L CB -0.484 41.451 42.059 -0.206 0.000 0.901 401 L HN 0.576 nan 8.230 nan 0.000 0.433 402 R N 0.842 120.823 120.500 -0.866 0.000 2.115 402 R HA -0.080 4.004 4.340 -0.426 0.000 0.230 402 R C 1.817 177.497 176.300 -1.034 0.000 1.111 402 R CA 1.391 56.877 56.100 -1.023 0.000 0.976 402 R CB -0.412 29.160 30.300 -1.213 0.000 0.870 402 R HN 0.236 nan 8.270 nan 0.000 0.445 403 A N 0.308 122.605 122.820 -0.870 0.000 2.275 403 A HA 0.057 4.121 4.320 -0.426 0.000 0.212 403 A C -0.025 177.353 177.584 -0.343 0.000 1.201 403 A CA -0.522 50.960 52.037 -0.925 0.000 0.843 403 A CB -0.268 18.454 19.000 -0.462 0.000 0.873 403 A HN 0.485 nan 8.150 nan 0.000 0.492 404 Y N 2.285 122.408 120.300 -0.295 0.000 2.436 404 Y HA 0.318 4.614 4.550 -0.423 0.000 0.336 404 Y C -2.053 173.815 175.900 -0.054 0.000 1.049 404 Y CA -2.228 55.805 58.100 -0.111 0.000 1.294 404 Y CB 0.947 39.358 38.460 -0.082 0.000 1.179 404 Y HN 0.103 nan 8.280 nan 0.000 0.520 405 P HA 0.256 nan 4.420 nan 0.000 0.230 405 P C 0.004 176.906 177.300 -0.664 0.000 1.791 405 P CA 0.821 63.610 63.100 -0.520 0.000 1.020 405 P CB -0.118 31.395 31.700 -0.312 0.000 1.977 406 G N 1.175 109.731 108.800 -0.407 0.000 2.332 406 G HA2 0.030 3.735 3.960 -0.426 0.000 0.265 406 G HA3 0.030 3.735 3.960 -0.426 0.000 0.265 406 G C -1.674 173.348 174.900 0.202 0.000 1.329 406 G CA -0.948 44.100 45.100 -0.087 0.000 0.949 406 G HN 0.398 nan 8.290 nan 0.000 0.476 407 R N 0.734 121.377 120.500 0.239 0.000 2.239 407 R HA 0.596 4.681 4.340 -0.426 0.000 0.332 407 R C 0.676 177.036 176.300 0.100 0.000 0.988 407 R CA 0.250 56.422 56.100 0.120 0.000 0.859 407 R CB 0.709 30.995 30.300 -0.023 0.000 1.148 407 R HN 0.900 nan 8.270 nan 0.000 0.482 408 S N 3.627 119.268 115.700 -0.099 0.000 2.707 408 S HA 0.388 4.602 4.470 -0.426 0.000 0.276 408 S C -0.363 174.137 174.600 -0.166 0.000 1.179 408 S CA -0.906 57.061 58.200 -0.387 0.000 0.992 408 S CB 1.296 63.929 63.200 -0.945 0.000 1.030 408 S HN 0.459 nan 8.310 nan 0.000 0.554 409 L N 1.360 122.502 121.223 -0.135 0.000 2.296 409 L HA 0.629 4.713 4.340 -0.426 0.000 0.286 409 L C -1.166 175.696 176.870 -0.013 0.000 1.023 409 L CA -0.829 53.989 54.840 -0.036 0.000 0.812 409 L CB 0.920 42.978 42.059 -0.001 0.000 1.223 409 L HN 0.741 nan 8.230 nan 0.000 0.421 410 F N 5.238 125.144 119.950 -0.073 0.000 2.405 410 F HA 0.406 4.682 4.527 -0.420 0.000 0.355 410 F C 0.319 176.092 175.800 -0.046 0.000 1.121 410 F CA -0.521 57.439 58.000 -0.067 0.000 1.112 410 F CB 0.548 39.519 39.000 -0.049 0.000 1.126 410 F HN 0.591 nan 8.300 nan 0.000 0.481 411 N N 4.782 122.913 118.700 -0.949 0.000 2.399 411 N HA 0.174 4.658 4.740 -0.426 0.000 0.259 411 N C -1.053 174.036 175.510 -0.702 0.000 1.160 411 N CA 0.808 53.473 53.050 -0.643 0.000 0.946 411 N CB -0.021 38.219 38.487 -0.412 0.000 1.156 411 N HN 0.768 nan 8.380 nan 0.000 0.489 412 S N 1.072 116.560 115.700 -0.354 0.000 3.088 412 S HA -0.033 4.181 4.470 -0.426 0.000 0.857 412 S C -0.658 173.936 174.600 -0.011 0.000 1.010 412 S CA -0.142 57.965 58.200 -0.154 0.000 1.289 412 S CB -1.584 61.539 63.200 -0.127 0.000 0.917 412 S HN 0.972 nan 8.310 nan 0.000 0.254 413 A N 3.616 126.442 122.820 0.010 0.000 2.381 413 A HA 0.744 4.808 4.320 -0.426 0.000 0.299 413 A C 0.015 177.576 177.584 -0.039 0.000 1.049 413 A CA -0.998 51.048 52.037 0.016 0.000 0.715 413 A CB 1.215 20.224 19.000 0.014 0.000 1.222 413 A HN 0.826 nan 8.150 nan 0.000 0.428 414 K N 0.534 120.897 120.400 -0.061 0.000 2.179 414 K HA 0.480 4.545 4.320 -0.426 0.000 0.238 414 K C -0.258 176.258 176.600 -0.140 0.000 1.033 414 K CA -0.671 55.550 56.287 -0.109 0.000 0.926 414 K CB 0.994 33.421 32.500 -0.123 0.000 1.151 414 K HN 0.341 nan 8.250 nan 0.000 0.492 415 V N 2.177 121.948 119.914 -0.239 0.000 2.071 415 V HA 0.013 3.877 4.120 -0.426 0.000 0.254 415 V C -0.274 175.707 176.094 -0.188 0.000 1.456 415 V CA 0.172 62.334 62.300 -0.230 0.000 1.383 415 V CB -0.951 30.664 31.823 -0.347 0.000 1.433 415 V HN 0.616 nan 8.190 nan 0.000 0.499 416 D N 2.067 122.392 120.400 -0.125 0.000 2.542 416 D HA 0.186 4.570 4.640 -0.426 0.000 0.252 416 D C 0.895 177.150 176.300 -0.076 0.000 1.222 416 D CA -0.409 53.540 54.000 -0.085 0.000 0.895 416 D CB 1.752 42.507 40.800 -0.075 0.000 1.207 416 D HN 0.345 nan 8.370 nan 0.000 0.558 417 E N 2.216 122.383 120.200 -0.056 0.000 2.108 417 E HA -0.246 3.849 4.350 -0.426 0.000 0.203 417 E C 1.137 177.699 176.600 -0.063 0.000 1.022 417 E CA 1.565 57.932 56.400 -0.054 0.000 0.823 417 E CB 0.349 30.040 29.700 -0.016 0.000 0.744 417 E HN 0.650 nan 8.360 nan 0.000 0.456 418 E N 0.288 120.460 120.200 -0.046 0.000 2.072 418 E HA -0.193 3.902 4.350 -0.426 0.000 0.191 418 E C 2.162 178.724 176.600 -0.064 0.000 0.985 418 E CA 0.707 57.080 56.400 -0.044 0.000 0.801 418 E CB -0.095 29.587 29.700 -0.030 0.000 0.750 418 E HN 0.294 nan 8.360 nan 0.000 0.452 419 E N 0.852 121.011 120.200 -0.067 0.000 2.106 419 E HA -0.168 3.926 4.350 -0.426 0.000 0.192 419 E C 2.190 178.726 176.600 -0.106 0.000 0.984 419 E CA 0.520 56.878 56.400 -0.071 0.000 0.806 419 E CB 0.096 29.762 29.700 -0.057 0.000 0.750 419 E HN 0.193 nan 8.360 nan 0.000 0.458 420 L N 0.899 122.040 121.223 -0.137 0.000 2.044 420 L HA -0.069 4.015 4.340 -0.426 0.000 0.205 420 L C 1.894 178.587 176.870 -0.295 0.000 1.075 420 L CA 0.640 55.356 54.840 -0.208 0.000 0.747 420 L CB -0.364 41.564 42.059 -0.218 0.000 0.903 420 L HN 0.232 nan 8.230 nan 0.000 0.435 424 I N 2.147 122.450 120.570 -0.446 0.000 2.252 424 I HA -0.241 3.674 4.170 -0.426 0.000 0.245 424 I C 1.535 177.383 176.117 -0.448 0.000 1.102 424 I CA 1.212 62.061 61.300 -0.753 0.000 1.385 424 I CB -0.221 37.258 38.000 -0.869 0.000 1.064 424 I HN 0.236 nan 8.210 nan 0.000 0.414 425 N N 0.937 119.478 118.700 -0.265 0.000 2.166 425 N HA -0.123 4.361 4.740 -0.426 0.000 0.186 425 N C 1.965 177.382 175.510 -0.155 0.000 1.019 425 N CA 1.217 54.172 53.050 -0.158 0.000 0.856 425 N CB -0.352 38.071 38.487 -0.106 0.000 0.993 425 N HN 0.330 nan 8.380 nan 0.000 0.426 426 L N 0.561 121.689 121.223 -0.157 0.000 2.046 426 L HA -0.096 3.988 4.340 -0.426 0.000 0.208 426 L C 2.146 178.980 176.870 -0.060 0.000 1.077 426 L CA 0.825 55.612 54.840 -0.089 0.000 0.747 426 L CB -0.349 41.642 42.059 -0.113 0.000 0.896 426 L HN 0.128 nan 8.230 nan 0.000 0.432 427 L N -0.625 120.537 121.223 -0.102 0.000 2.141 427 L HA -0.193 3.891 4.340 -0.426 0.000 0.209 427 L C 2.543 179.447 176.870 0.056 0.000 1.094 427 L CA 1.154 56.003 54.840 0.015 0.000 0.763 427 L CB -0.401 41.730 42.059 0.119 0.000 0.908 427 L HN 0.181 nan 8.230 nan 0.000 0.437 428 K N 0.105 120.514 120.400 0.015 0.000 2.097 428 K HA -0.212 3.852 4.320 -0.426 0.000 0.206 428 K C 2.154 178.704 176.600 -0.082 0.000 1.049 428 K CA 1.225 57.530 56.287 0.029 0.000 0.933 428 K CB -0.023 32.485 32.500 0.013 0.000 0.717 428 K HN 0.191 nan 8.250 nan 0.000 0.442 429 K N 0.004 120.283 120.400 -0.201 0.000 2.044 429 K HA -0.099 3.965 4.320 -0.426 0.000 0.204 429 K C 1.252 177.555 176.600 -0.496 0.000 1.049 429 K CA 1.235 57.274 56.287 -0.414 0.000 0.945 429 K CB 0.101 32.195 32.500 -0.677 0.000 0.724 429 K HN 0.072 nan 8.250 nan 0.000 0.440 430 Y N 0.052 120.324 120.300 -0.047 0.000 2.457 430 Y HA 0.298 4.592 4.550 -0.426 0.000 0.263 430 Y C 0.708 176.570 175.900 -0.065 0.000 1.164 430 Y CA 0.251 58.316 58.100 -0.057 0.000 1.274 430 Y CB 0.779 39.189 38.460 -0.083 0.000 1.097 430 Y HN 0.320 nan 8.280 nan 0.000 0.523 431 G N -0.387 108.435 108.800 0.037 0.000 2.730 431 G HA2 0.382 4.086 3.960 -0.426 0.000 0.686 431 G HA3 0.382 4.086 3.960 -0.426 0.000 0.686 431 G C -0.140 174.776 174.900 0.028 0.000 1.343 431 G CA -0.326 44.775 45.100 0.001 0.000 0.826 431 G HN 1.055 nan 8.290 nan 0.000 0.582 432 G N -1.413 107.380 108.800 -0.011 0.000 2.357 432 G HA2 0.622 4.326 3.960 -0.426 0.000 0.643 432 G HA3 0.622 4.326 3.960 -0.426 0.000 0.643 432 G C -0.135 174.752 174.900 -0.022 0.000 1.358 432 G CA 0.521 45.610 45.100 -0.018 0.000 0.986 432 G HN 2.836 nan 8.290 nan 0.000 0.620 433 T N -2.191 112.332 114.554 -0.052 0.000 2.950 433 T HA 0.821 4.916 4.350 -0.426 0.000 0.288 433 T C -0.579 174.199 174.700 0.129 0.000 1.035 433 T CA -0.696 61.373 62.100 -0.050 0.000 1.028 433 T CB 2.178 70.900 68.868 -0.243 0.000 1.109 433 T HN 1.786 nan 8.240 nan 0.000 0.514 434 L N 0.886 122.220 121.223 0.186 0.000 2.410 434 L HA 0.654 4.739 4.340 -0.426 0.000 0.270 434 L C -1.170 175.726 176.870 0.043 0.000 0.983 434 L CA -1.017 53.936 54.840 0.187 0.000 0.822 434 L CB 1.502 43.737 42.059 0.294 0.000 1.285 434 L HN 0.782 nan 8.230 nan 0.000 0.409 435 I N 5.391 125.956 120.570 -0.008 0.000 2.352 435 I HA 0.275 4.189 4.170 -0.426 0.000 0.290 435 I C -0.593 175.466 176.117 -0.097 0.000 1.036 435 I CA -0.511 60.737 61.300 -0.087 0.000 1.336 435 I CB 1.355 39.300 38.000 -0.091 0.000 1.407 435 I HN 0.294 nan 8.210 nan 0.000 0.497 436 V N 7.850 127.655 119.914 -0.182 0.000 2.328 436 V HA 0.198 4.063 4.120 -0.426 0.000 0.278 436 V C -0.084 176.024 176.094 0.023 0.000 1.021 436 V CA -0.660 61.565 62.300 -0.125 0.000 0.838 436 V CB 1.511 33.174 31.823 -0.267 0.000 0.999 436 V HN 0.392 nan 8.190 nan 0.000 0.447 437 L N 7.229 128.461 121.223 0.015 0.000 2.315 437 L HA 0.426 4.510 4.340 -0.426 0.000 0.283 437 L C 0.026 176.921 176.870 0.041 0.000 1.089 437 L CA 0.593 55.456 54.840 0.038 0.000 0.833 437 L CB 0.322 42.373 42.059 -0.014 0.000 1.170 437 L HN 0.469 nan 8.230 nan 0.000 0.442 447 F N 2.747 122.660 119.950 -0.062 0.000 2.187 447 F HA 0.294 4.564 4.527 -0.429 0.000 0.295 447 F C 1.726 177.442 175.800 -0.139 0.000 1.091 447 F CA 1.931 59.879 58.000 -0.086 0.000 1.308 447 F CB -0.363 38.586 39.000 -0.085 0.000 1.030 447 F HN 0.711 nan 8.300 nan 0.000 0.487 448 E N 0.709 120.589 120.200 -0.533 0.000 2.150 448 E HA -0.156 3.939 4.350 -0.426 0.000 0.193 448 E C 2.097 178.418 176.600 -0.466 0.000 0.985 448 E CA 1.566 57.586 56.400 -0.632 0.000 0.814 448 E CB -0.294 29.206 29.700 -0.332 0.000 0.752 448 E HN 0.571 nan 8.360 nan 0.000 0.466 449 E N 0.181 120.185 120.200 -0.328 0.000 2.047 449 E HA -0.120 3.974 4.350 -0.426 0.000 0.191 449 E C 2.145 178.548 176.600 -0.328 0.000 0.987 449 E CA 0.742 56.944 56.400 -0.331 0.000 0.799 449 E CB -0.108 29.430 29.700 -0.270 0.000 0.752 449 E HN 0.138 nan 8.360 nan 0.000 0.449 450 R N 1.066 121.450 120.500 -0.194 0.000 2.105 450 R HA -0.139 3.946 4.340 -0.426 0.000 0.239 450 R C 2.384 178.659 176.300 -0.042 0.000 1.135 450 R CA 1.301 57.387 56.100 -0.024 0.000 0.967 450 R CB -0.166 30.167 30.300 0.056 0.000 0.861 450 R HN 0.021 nan 8.270 nan 0.000 0.442 451 K N 1.481 121.705 120.400 -0.293 0.000 2.097 451 K HA -0.179 3.886 4.320 -0.426 0.000 0.205 451 K C 1.969 178.525 176.600 -0.072 0.000 1.050 451 K CA 1.679 57.794 56.287 -0.287 0.000 0.938 451 K CB 0.093 32.101 32.500 -0.820 0.000 0.718 451 K HN 0.334 nan 8.250 nan 0.000 0.442 452 E N -0.605 119.498 120.200 -0.161 0.000 2.106 452 E HA -0.222 3.873 4.350 -0.426 0.000 0.192 452 E C 1.735 178.365 176.600 0.051 0.000 0.984 452 E CA 1.006 57.351 56.400 -0.091 0.000 0.806 452 E CB -0.602 28.991 29.700 -0.179 0.000 0.750 452 E HN 0.500 nan 8.360 nan 0.000 0.458 453 Y N -0.363 119.923 120.300 -0.024 0.000 2.242 453 Y HA -0.178 4.114 4.550 -0.429 0.000 0.291 453 Y C 2.206 178.116 175.900 0.018 0.000 1.137 453 Y CA 0.611 58.713 58.100 0.004 0.000 1.181 453 Y CB -0.064 38.410 38.460 0.023 0.000 0.989 453 Y HN 0.109 nan 8.280 nan 0.000 0.527 454 F N 1.504 121.477 119.950 0.038 0.000 2.075 454 F HA -0.219 4.051 4.527 -0.428 0.000 0.297 454 F C 2.093 177.829 175.800 -0.107 0.000 1.113 454 F CA 1.835 59.747 58.000 -0.147 0.000 1.218 454 F CB -0.356 38.532 39.000 -0.186 0.000 0.984 454 F HN -0.119 nan 8.300 nan 0.000 0.472 455 E N 0.596 120.737 120.200 -0.099 0.000 2.110 455 E HA -0.189 3.905 4.350 -0.426 0.000 0.193 455 E C 2.190 178.714 176.600 -0.127 0.000 0.988 455 E CA 1.263 57.568 56.400 -0.158 0.000 0.804 455 E CB -0.299 29.412 29.700 0.019 0.000 0.745 455 E HN 0.470 nan 8.360 nan 0.000 0.458 456 K N 0.009 120.387 120.400 -0.036 0.000 1.973 456 K HA -0.133 3.931 4.320 -0.426 0.000 0.212 456 K C 2.088 178.666 176.600 -0.037 0.000 1.047 456 K CA 1.475 57.763 56.287 0.000 0.000 0.937 456 K CB -0.318 32.233 32.500 0.085 0.000 0.721 456 K HN 0.115 nan 8.250 nan 0.000 0.440 457 A N 1.277 124.073 122.820 -0.039 0.000 1.986 457 A HA -0.190 3.874 4.320 -0.426 0.000 0.220 457 A C 2.088 179.636 177.584 -0.060 0.000 1.171 457 A CA 1.549 53.572 52.037 -0.023 0.000 0.640 457 A CB -0.675 18.376 19.000 0.084 0.000 0.811 457 A HN 0.422 nan 8.150 nan 0.000 0.451 458 L N -0.318 120.778 121.223 -0.212 0.000 2.017 458 L HA -0.158 3.927 4.340 -0.426 0.000 0.208 458 L C 2.375 179.205 176.870 -0.067 0.000 1.073 458 L CA 2.218 56.921 54.840 -0.229 0.000 0.745 458 L CB -0.417 41.363 42.059 -0.465 0.000 0.894 458 L HN 0.355 nan 8.230 nan 0.000 0.432 459 K N -0.748 119.621 120.400 -0.051 0.000 2.057 459 K HA -0.147 3.918 4.320 -0.426 0.000 0.207 459 K C 2.077 178.704 176.600 0.044 0.000 1.049 459 K CA 1.683 57.973 56.287 0.004 0.000 0.931 459 K CB -0.281 32.221 32.500 0.004 0.000 0.714 459 K HN 0.306 nan 8.250 nan 0.000 0.440 460 I N 0.877 121.466 120.570 0.032 0.000 2.099 460 I HA -0.311 3.604 4.170 -0.426 0.000 0.239 460 I C 2.008 178.188 176.117 0.104 0.000 1.066 460 I CA 1.052 62.387 61.300 0.057 0.000 1.324 460 I CB -0.305 37.680 38.000 -0.026 0.000 1.037 460 I HN 0.053 nan 8.210 nan 0.000 0.401 461 L N 0.455 121.713 121.223 0.058 0.000 2.129 461 L HA -0.232 3.852 4.340 -0.426 0.000 0.212 461 L C 2.494 179.479 176.870 0.191 0.000 1.087 461 L CA 1.731 56.646 54.840 0.125 0.000 0.757 461 L CB -1.001 41.140 42.059 0.137 0.000 0.896 461 L HN 0.271 nan 8.230 nan 0.000 0.434 462 E N -0.514 119.773 120.200 0.145 0.000 2.072 462 E HA -0.138 3.956 4.350 -0.426 0.000 0.190 462 E C 2.333 179.013 176.600 0.134 0.000 0.982 462 E CA 0.694 57.171 56.400 0.129 0.000 0.803 462 E CB -0.195 29.557 29.700 0.086 0.000 0.755 462 E HN 0.493 nan 8.360 nan 0.000 0.453 463 R N 0.168 120.763 120.500 0.159 0.000 2.127 463 R HA -0.141 3.944 4.340 -0.426 0.000 0.238 463 R C 1.158 177.470 176.300 0.020 0.000 1.134 463 R CA 1.222 57.379 56.100 0.095 0.000 0.975 463 R CB -0.285 30.089 30.300 0.124 0.000 0.865 463 R HN 0.299 nan 8.270 nan 0.000 0.447 464 H N -0.567 118.532 119.070 0.047 0.000 2.505 464 H HA 0.088 4.390 4.556 -0.424 0.000 0.286 464 H C -0.442 174.960 175.328 0.123 0.000 1.072 464 H CA -0.603 55.480 56.048 0.058 0.000 1.141 464 H CB 0.028 29.800 29.762 0.018 0.000 1.550 464 H HN 0.030 nan 8.280 nan 0.000 0.547 465 D N -0.023 120.499 120.400 0.204 0.000 2.720 465 D HA -0.287 4.097 4.640 -0.426 0.000 0.229 465 D C -0.103 176.332 176.300 0.225 0.000 1.198 465 D CA 0.433 54.530 54.000 0.161 0.000 0.639 465 D CB -1.484 39.374 40.800 0.096 0.000 1.003 465 D HN 0.530 nan 8.370 nan 0.000 0.411 466 F N -0.584 119.414 119.950 0.080 0.000 2.746 466 F HA 0.219 4.490 4.527 -0.427 0.000 0.320 466 F C 1.971 177.815 175.800 0.073 0.000 1.097 466 F CA 0.132 58.165 58.000 0.054 0.000 1.195 466 F CB 0.360 39.376 39.000 0.027 0.000 1.056 466 F HN 0.019 nan 8.300 nan 0.000 0.562 467 S N 0.558 116.358 115.700 0.166 0.000 2.380 467 S HA -0.250 3.964 4.470 -0.426 0.000 0.229 467 S C 1.522 176.235 174.600 0.188 0.000 1.043 467 S CA 1.965 60.293 58.200 0.214 0.000 1.038 467 S CB -0.397 62.948 63.200 0.242 0.000 0.872 467 S HN 0.657 nan 8.310 nan 0.000 0.456 468 D N 0.256 120.677 120.400 0.035 0.000 2.336 468 D HA -0.036 4.349 4.640 -0.426 0.000 0.229 468 D C 0.797 177.085 176.300 -0.019 0.000 1.061 468 D CA 0.186 54.196 54.000 0.017 0.000 0.875 468 D CB -0.233 40.549 40.800 -0.030 0.000 0.904 468 D HN 0.287 nan 8.370 nan 0.000 0.525 469 R N 0.304 120.683 120.500 -0.201 0.000 2.700 469 R HA 0.275 4.360 4.340 -0.426 0.000 0.399 469 R C -0.374 175.921 176.300 -0.009 0.000 1.115 469 R CA -0.294 55.617 56.100 -0.315 0.000 1.058 469 R CB 1.424 31.096 30.300 -1.047 0.000 1.389 469 R HN 0.143 nan 8.270 nan 0.000 0.582 470 V N -2.612 117.400 119.914 0.164 0.000 2.962 470 V HA 0.680 4.544 4.120 -0.426 0.000 0.313 470 V C -0.504 175.432 176.094 -0.264 0.000 1.099 470 V CA -1.049 61.233 62.300 -0.030 0.000 0.971 470 V CB 2.535 34.205 31.823 -0.255 0.000 1.028 470 V HN 0.028 nan 8.190 nan 0.000 0.430 471 I N 2.896 123.244 120.570 -0.370 0.000 2.509 471 I HA 0.537 4.451 4.170 -0.426 0.000 0.293 471 I C -1.056 174.857 176.117 -0.341 0.000 1.020 471 I CA -0.348 60.721 61.300 -0.386 0.000 1.088 471 I CB 2.123 39.896 38.000 -0.379 0.000 1.267 471 I HN 0.574 nan 8.210 nan 0.000 0.430 472 F N 3.449 123.395 119.950 -0.006 0.000 2.404 472 F HA 0.289 4.558 4.527 -0.429 0.000 0.339 472 F C 0.407 176.232 175.800 0.042 0.000 1.105 472 F CA -0.329 57.693 58.000 0.037 0.000 1.087 472 F CB 0.895 39.950 39.000 0.092 0.000 1.143 472 F HN 0.340 nan 8.300 nan 0.000 0.491 473 D N 5.188 125.720 120.400 0.220 0.000 2.414 473 D HA 0.235 4.619 4.640 -0.426 0.000 0.232 473 D C -1.768 174.640 176.300 0.180 0.000 1.070 473 D CA -2.558 51.532 54.000 0.150 0.000 0.839 473 D CB 1.890 42.733 40.800 0.071 0.000 1.079 473 D HN 0.141 nan 8.370 nan 0.000 0.521 474 P HA 0.022 nan 4.420 nan 0.000 0.220 474 P C 0.482 177.864 177.300 0.137 0.000 1.148 474 P CA 0.816 64.019 63.100 0.171 0.000 0.803 474 P CB 0.240 32.046 31.700 0.177 0.000 0.782 475 G N -0.380 108.479 108.800 0.100 0.000 2.858 475 G HA2 -0.103 3.602 3.960 -0.426 0.000 0.272 475 G HA3 -0.103 3.602 3.960 -0.426 0.000 0.272 475 G C -0.473 174.440 174.900 0.022 0.000 1.003 475 G CA -0.668 44.465 45.100 0.056 0.000 1.241 475 G HN 0.186 nan 8.290 nan 0.000 0.569 476 V N 3.206 123.105 119.914 -0.025 0.000 2.470 476 V HA 0.447 4.311 4.120 -0.426 0.000 0.276 476 V C 1.157 177.184 176.094 -0.111 0.000 1.040 476 V CA 0.030 62.262 62.300 -0.114 0.000 1.008 476 V CB 1.037 32.723 31.823 -0.229 0.000 0.990 476 V HN 0.556 nan 8.190 nan 0.000 0.477 477 L N 6.982 128.143 121.223 -0.102 0.000 2.334 477 L HA 0.507 4.592 4.340 -0.426 0.000 0.272 477 L C -2.400 174.409 176.870 -0.101 0.000 1.020 477 L CA -2.177 52.610 54.840 -0.089 0.000 0.812 477 L CB 1.868 43.894 42.059 -0.054 0.000 1.264 477 L HN 0.381 nan 8.230 nan 0.000 0.439 478 P HA 0.010 nan 4.420 nan 0.000 0.265 478 P C 0.924 178.187 177.300 -0.062 0.000 1.222 478 P CA -0.110 62.957 63.100 -0.056 0.000 0.767 478 P CB 0.364 32.061 31.700 -0.006 0.000 0.801 479 L N 1.919 123.090 121.223 -0.086 0.000 2.191 479 L HA 0.014 4.098 4.340 -0.426 0.000 0.212 479 L C 1.625 178.457 176.870 -0.065 0.000 1.103 479 L CA 1.744 56.544 54.840 -0.067 0.000 0.769 479 L CB -1.307 40.712 42.059 -0.067 0.000 0.908 479 L HN 0.329 nan 8.230 nan 0.000 0.438 480 G N 0.078 108.830 108.800 -0.081 0.000 3.186 480 G HA2 0.338 4.042 3.960 -0.426 0.000 0.214 480 G HA3 0.338 4.042 3.960 -0.426 0.000 0.214 480 G C 0.640 175.527 174.900 -0.021 0.000 1.222 480 G CA 0.386 45.451 45.100 -0.058 0.000 0.921 480 G HN 0.629 nan 8.290 nan 0.000 0.504 481 A N -0.015 122.792 122.820 -0.023 0.000 3.214 481 A HA 0.533 4.598 4.320 -0.426 0.000 0.203 481 A C 0.696 178.269 177.584 -0.019 0.000 0.960 481 A CA -0.042 51.985 52.037 -0.017 0.000 1.113 481 A CB 0.182 19.172 19.000 -0.018 0.000 1.280 481 A HN 0.101 nan 8.150 nan 0.000 0.573 482 E N -1.464 118.727 120.200 -0.014 0.000 3.286 482 E HA -0.239 3.855 4.350 -0.426 0.000 0.292 482 E C 1.278 177.874 176.600 -0.008 0.000 0.928 482 E CA 1.128 57.523 56.400 -0.008 0.000 0.982 482 E CB -1.948 27.747 29.700 -0.008 0.000 1.500 482 E HN 1.092 nan 8.360 nan 0.000 0.441 483 G N 1.180 109.970 108.800 -0.018 0.000 2.556 483 G HA2 -0.336 3.368 3.960 -0.426 0.000 0.220 483 G HA3 -0.336 3.368 3.960 -0.426 0.000 0.220 483 G C 0.626 175.528 174.900 0.004 0.000 1.156 483 G CA 1.274 46.361 45.100 -0.021 0.000 0.766 483 G HN 0.371 nan 8.290 nan 0.000 0.583 484 K N -0.802 119.611 120.400 0.021 0.000 3.393 484 K HA -0.159 3.905 4.320 -0.426 0.000 0.272 484 K C -1.778 174.869 176.600 0.079 0.000 1.004 484 K CA 0.372 56.687 56.287 0.046 0.000 0.764 484 K CB -0.984 31.541 32.500 0.041 0.000 1.373 484 K HN 0.319 nan 8.250 nan 0.000 0.458 485 P HA -0.205 nan 4.420 nan 0.000 0.218 485 P C 1.355 178.814 177.300 0.264 0.000 1.146 485 P CA 0.775 64.013 63.100 0.229 0.000 0.813 485 P CB 0.237 32.124 31.700 0.312 0.000 0.778 486 V N 0.243 120.246 119.914 0.148 0.000 2.332 486 V HA -0.237 3.628 4.120 -0.426 0.000 0.248 486 V C 2.348 178.474 176.094 0.054 0.000 1.055 486 V CA 1.840 64.188 62.300 0.080 0.000 1.038 486 V CB -0.916 30.933 31.823 0.043 0.000 0.651 486 V HN 0.153 nan 8.190 nan 0.000 0.450 487 E N -0.115 120.134 120.200 0.081 0.000 2.110 487 E HA -0.148 3.947 4.350 -0.426 0.000 0.193 487 E C 2.266 178.943 176.600 0.129 0.000 0.988 487 E CA 1.213 57.673 56.400 0.101 0.000 0.804 487 E CB -0.523 29.250 29.700 0.121 0.000 0.745 487 E HN 0.512 nan 8.360 nan 0.000 0.458 488 V N 1.554 121.566 119.914 0.163 0.000 2.358 488 V HA -0.209 3.655 4.120 -0.426 0.000 0.246 488 V C 2.545 178.745 176.094 0.176 0.000 1.047 488 V CA 1.211 63.638 62.300 0.211 0.000 1.035 488 V CB -0.573 31.427 31.823 0.294 0.000 0.658 488 V HN 0.172 nan 8.190 nan 0.000 0.452 489 L N -0.378 120.921 121.223 0.128 0.000 2.042 489 L HA -0.210 3.874 4.340 -0.426 0.000 0.210 489 L C 2.624 179.445 176.870 -0.081 0.000 1.076 489 L CA 1.725 56.552 54.840 -0.022 0.000 0.749 489 L CB -0.660 41.339 42.059 -0.100 0.000 0.893 489 L HN 0.300 nan 8.230 nan 0.000 0.432 490 K N -0.578 119.728 120.400 -0.158 0.000 2.057 490 K HA -0.131 3.933 4.320 -0.426 0.000 0.207 490 K C 2.079 178.482 176.600 -0.328 0.000 1.049 490 K CA 1.808 57.843 56.287 -0.419 0.000 0.931 490 K CB -0.339 31.645 32.500 -0.860 0.000 0.714 490 K HN 0.302 nan 8.250 nan 0.000 0.440 491 T N 1.869 116.415 114.554 -0.012 0.000 2.746 491 T HA -0.094 4.001 4.350 -0.426 0.000 0.267 491 T C 1.946 176.727 174.700 0.137 0.000 1.039 491 T CA 1.066 63.313 62.100 0.244 0.000 1.142 491 T CB -0.192 68.836 68.868 0.267 0.000 0.866 491 T HN 0.133 nan 8.240 nan 0.000 0.444 492 I N 0.872 121.490 120.570 0.080 0.000 2.208 492 I HA -0.195 3.719 4.170 -0.426 0.000 0.245 492 I C 2.748 178.879 176.117 0.024 0.000 1.097 492 I CA 1.449 62.785 61.300 0.060 0.000 1.363 492 I CB -0.330 37.703 38.000 0.054 0.000 1.051 492 I HN 0.327 nan 8.210 nan 0.000 0.413 493 E N 0.763 120.961 120.200 -0.004 0.000 2.051 493 E HA -0.283 3.812 4.350 -0.426 0.000 0.192 493 E C 2.187 178.796 176.600 0.014 0.000 0.991 493 E CA 1.522 57.912 56.400 -0.016 0.000 0.799 493 E CB -0.159 29.508 29.700 -0.055 0.000 0.748 493 E HN 0.367 nan 8.360 nan 0.000 0.449 494 F N 1.306 121.199 119.950 -0.095 0.000 2.069 494 F HA -0.211 4.059 4.527 -0.427 0.000 0.298 494 F C 1.996 177.685 175.800 -0.186 0.000 1.113 494 F CA 1.719 59.670 58.000 -0.082 0.000 1.214 494 F CB -0.257 38.768 39.000 0.042 0.000 0.978 494 F HN 0.034 nan 8.300 nan 0.000 0.474 495 I N -0.656 119.760 120.570 -0.257 0.000 2.226 495 I HA -0.329 3.586 4.170 -0.426 0.000 0.245 495 I C 2.401 178.435 176.117 -0.139 0.000 1.100 495 I CA 1.486 62.533 61.300 -0.421 0.000 1.374 495 I CB -0.747 37.080 38.000 -0.289 0.000 1.057 495 I HN 0.086 nan 8.210 nan 0.000 0.413 496 S N 0.665 116.328 115.700 -0.063 0.000 2.382 496 S HA -0.184 4.030 4.470 -0.426 0.000 0.228 496 S C 2.165 176.732 174.600 -0.056 0.000 1.027 496 S CA 1.673 59.865 58.200 -0.013 0.000 0.991 496 S CB -0.430 62.770 63.200 -0.000 0.000 0.823 496 S HN 0.641 nan 8.310 nan 0.000 0.469 497 S N 1.548 117.175 115.700 -0.122 0.000 2.419 497 S HA -0.032 4.182 4.470 -0.426 0.000 0.233 497 S C 1.464 175.980 174.600 -0.141 0.000 1.016 497 S CA 0.781 58.903 58.200 -0.131 0.000 0.974 497 S CB -0.247 62.860 63.200 -0.155 0.000 0.786 497 S HN 0.230 nan 8.310 nan 0.000 0.492 498 K N 0.855 121.155 120.400 -0.166 0.000 2.444 498 K HA 0.257 4.322 4.320 -0.426 0.000 0.193 498 K C 1.426 178.044 176.600 0.029 0.000 1.024 498 K CA 0.631 56.904 56.287 -0.023 0.000 1.077 498 K CB -0.371 32.176 32.500 0.079 0.000 0.833 498 K HN 0.636 nan 8.250 nan 0.000 0.517 499 G N 1.156 109.940 108.800 -0.026 0.000 2.157 499 G HA2 -0.246 3.459 3.960 -0.426 0.000 0.239 499 G HA3 -0.246 3.459 3.960 -0.426 0.000 0.239 499 G C -0.137 174.628 174.900 -0.225 0.000 0.982 499 G CA -0.320 44.694 45.100 -0.144 0.000 0.650 499 G HN 0.197 nan 8.290 nan 0.000 0.527 500 F N 1.065 121.037 119.950 0.038 0.000 2.425 500 F HA 0.536 4.808 4.527 -0.424 0.000 0.331 500 F C 0.864 176.674 175.800 0.016 0.000 1.085 500 F CA -1.147 56.901 58.000 0.079 0.000 1.028 500 F CB 0.852 40.041 39.000 0.314 0.000 1.177 500 F HN -0.115 nan 8.300 nan 0.000 0.487 501 N N 0.549 119.298 118.700 0.082 0.000 2.444 501 N HA 0.337 4.821 4.740 -0.426 0.000 0.255 501 N C -0.373 175.169 175.510 0.054 0.000 1.255 501 N CA 0.282 53.299 53.050 -0.055 0.000 0.933 501 N CB 1.277 39.505 38.487 -0.432 0.000 1.143 501 N HN 0.719 nan 8.380 nan 0.000 0.453 502 T N -2.887 111.705 114.554 0.065 0.000 2.883 502 T HA 0.627 4.721 4.350 -0.426 0.000 0.296 502 T C -0.236 174.524 174.700 0.100 0.000 1.117 502 T CA -0.784 61.385 62.100 0.116 0.000 1.006 502 T CB 2.220 71.176 68.868 0.146 0.000 1.191 502 T HN 0.380 nan 8.240 nan 0.000 0.508 503 T N -0.123 114.498 114.554 0.112 0.000 2.769 503 T HA 0.730 4.824 4.350 -0.426 0.000 0.306 503 T C -1.680 173.096 174.700 0.127 0.000 1.400 503 T CA -0.162 62.002 62.100 0.106 0.000 1.007 503 T CB 1.493 70.399 68.868 0.064 0.000 1.392 503 T HN 1.647 nan 8.240 nan 0.000 0.500 504 V N -0.720 119.271 119.914 0.129 0.000 3.178 504 V HA 0.957 4.821 4.120 -0.426 0.000 0.302 504 V C 0.020 176.159 176.094 0.074 0.000 1.262 504 V CA -0.626 61.744 62.300 0.116 0.000 1.030 504 V CB 1.690 33.626 31.823 0.189 0.000 1.074 504 V HN 1.181 nan 8.190 nan 0.000 0.438 505 G N 1.229 110.046 108.800 0.028 0.000 2.807 505 G HA2 0.452 4.156 3.960 -0.426 0.000 0.316 505 G HA3 0.452 4.156 3.960 -0.426 0.000 0.316 505 G C 0.326 175.224 174.900 -0.003 0.000 0.900 505 G CA -0.132 44.972 45.100 0.007 0.000 1.499 505 G HN 1.050 nan 8.290 nan 0.000 0.484 506 L N 2.841 124.087 121.223 0.039 0.000 1.990 506 L HA -0.168 3.917 4.340 -0.426 0.000 0.213 506 L C 2.751 179.618 176.870 -0.004 0.000 1.072 506 L CA 2.410 57.272 54.840 0.037 0.000 0.755 506 L CB -0.354 41.775 42.059 0.116 0.000 0.889 506 L HN 0.390 nan 8.230 nan 0.000 0.432 507 S N -0.452 115.261 115.700 0.021 0.000 2.440 507 S HA -0.188 4.027 4.470 -0.426 0.000 0.238 507 S C 1.724 176.346 174.600 0.038 0.000 1.010 507 S CA 1.175 59.393 58.200 0.031 0.000 0.972 507 S CB -0.721 62.504 63.200 0.042 0.000 0.774 507 S HN 0.579 nan 8.310 nan 0.000 0.501 508 N N 1.483 120.183 118.700 -0.000 0.000 2.309 508 N HA -0.038 4.446 4.740 -0.426 0.000 0.182 508 N C 1.528 177.023 175.510 -0.026 0.000 1.018 508 N CA 0.489 53.535 53.050 -0.007 0.000 0.876 508 N CB -0.389 38.052 38.487 -0.076 0.000 0.972 508 N HN 0.343 nan 8.380 nan 0.000 0.434 509 L N 0.334 121.496 121.223 -0.101 0.000 2.013 509 L HA -0.130 3.954 4.340 -0.426 0.000 0.212 509 L C 1.618 178.437 176.870 -0.084 0.000 1.073 509 L CA 2.092 56.840 54.840 -0.155 0.000 0.753 509 L CB -0.745 41.155 42.059 -0.264 0.000 0.890 509 L HN 0.306 nan 8.230 nan 0.000 0.432 510 S N -1.624 114.058 115.700 -0.029 0.000 2.614 510 S HA 0.107 4.321 4.470 -0.426 0.000 0.230 510 S C 0.464 175.057 174.600 -0.012 0.000 0.952 510 S CA -0.735 57.431 58.200 -0.056 0.000 0.949 510 S CB -1.111 62.107 63.200 0.029 0.000 0.786 510 S HN 0.258 nan 8.310 nan 0.000 0.478 511 F N 3.058 122.951 119.950 -0.096 0.000 2.578 511 F HA 0.453 4.950 4.527 -0.051 0.000 0.381 511 F C 1.440 177.193 175.800 -0.078 0.000 1.069 511 F CA 1.141 59.097 58.000 -0.074 0.000 1.231 511 F CB -0.062 38.896 39.000 -0.071 0.000 1.086 511 F HN 0.394 nan 8.300 nan 0.000 0.564 512 G N 4.929 113.374 108.800 -0.591 0.000 2.253 512 G HA2 -0.263 3.442 3.960 -0.426 0.000 0.251 512 G HA3 -0.263 3.442 3.960 -0.426 0.000 0.251 512 G C -0.047 174.747 174.900 -0.176 0.000 0.998 512 G CA 0.180 45.071 45.100 -0.348 0.000 0.621 512 G HN 0.724 nan 8.290 nan 0.000 0.524 513 L N 2.445 123.579 121.223 -0.149 0.000 2.375 513 L HA 0.571 4.656 4.340 -0.426 0.000 0.268 513 L C -1.275 175.575 176.870 -0.035 0.000 1.058 513 L CA -2.122 52.655 54.840 -0.106 0.000 0.803 513 L CB 1.170 43.097 42.059 -0.219 0.000 1.212 513 L HN 0.039 nan 8.230 nan 0.000 0.451 514 P HA 0.141 nan 4.420 nan 0.000 0.278 514 P C -0.848 176.566 177.300 0.191 0.000 1.258 514 P CA -0.238 62.909 63.100 0.078 0.000 0.811 514 P CB 0.791 32.535 31.700 0.072 0.000 1.063 515 D N -0.269 120.246 120.400 0.191 0.000 2.811 515 D HA -0.188 4.197 4.640 -0.426 0.000 0.231 515 D C 1.445 177.926 176.300 0.301 0.000 1.157 515 D CA 0.997 55.182 54.000 0.308 0.000 0.716 515 D CB -0.879 40.166 40.800 0.407 0.000 1.077 515 D HN 0.621 nan 8.370 nan 0.000 0.428 516 R N -0.088 120.518 120.500 0.177 0.000 2.117 516 R HA -0.157 3.927 4.340 -0.426 0.000 0.243 516 R C 2.086 178.433 176.300 0.079 0.000 1.143 516 R CA 1.894 58.094 56.100 0.167 0.000 0.968 516 R CB -0.609 29.716 30.300 0.042 0.000 0.863 516 R HN 0.118 nan 8.270 nan 0.000 0.444 517 S N 0.293 115.919 115.700 -0.124 0.000 2.370 517 S HA -0.176 4.039 4.470 -0.426 0.000 0.226 517 S C 1.714 176.120 174.600 -0.324 0.000 1.033 517 S CA 1.117 59.146 58.200 -0.286 0.000 1.011 517 S CB -0.334 62.571 63.200 -0.491 0.000 0.852 517 S HN 0.608 nan 8.310 nan 0.000 0.457 518 Y N -0.652 119.651 120.300 0.006 0.000 2.314 518 Y HA 0.002 4.297 4.550 -0.425 0.000 0.293 518 Y C 2.142 177.980 175.900 -0.102 0.000 1.129 518 Y CA 1.249 59.299 58.100 -0.083 0.000 1.201 518 Y CB -0.535 37.820 38.460 -0.175 0.000 0.999 518 Y HN 0.308 nan 8.280 nan 0.000 0.541 519 Y N 0.301 120.685 120.300 0.140 0.000 2.200 519 Y HA -0.219 4.080 4.550 -0.417 0.000 0.290 519 Y C 2.141 178.110 175.900 0.116 0.000 1.137 519 Y CA 1.112 59.284 58.100 0.119 0.000 1.163 519 Y CB -0.342 38.169 38.460 0.085 0.000 0.988 519 Y HN 0.117 nan 8.280 nan 0.000 0.518 520 N N -0.622 118.209 118.700 0.218 0.000 2.069 520 N HA -0.151 4.334 4.740 -0.426 0.000 0.191 520 N C 1.791 177.394 175.510 0.154 0.000 1.031 520 N CA 2.023 55.170 53.050 0.161 0.000 0.852 520 N CB -0.946 37.590 38.487 0.082 0.000 1.018 520 N HN 0.264 nan 8.380 nan 0.000 0.423 521 T N 0.960 115.565 114.554 0.084 0.000 2.708 521 T HA -0.063 4.032 4.350 -0.426 0.000 0.266 521 T C 1.974 176.711 174.700 0.062 0.000 1.037 521 T CA 1.472 63.603 62.100 0.052 0.000 1.146 521 T CB -0.417 68.465 68.868 0.023 0.000 0.865 521 T HN 0.355 nan 8.240 nan 0.000 0.435 522 A N 0.823 123.695 122.820 0.086 0.000 1.902 522 A HA -0.011 4.054 4.320 -0.426 0.000 0.217 522 A C 2.032 179.659 177.584 0.071 0.000 1.181 522 A CA 1.287 53.361 52.037 0.062 0.000 0.623 522 A CB -0.955 18.080 19.000 0.059 0.000 0.818 522 A HN 0.481 nan 8.150 nan 0.000 0.443 523 F N -0.045 119.934 119.950 0.049 0.000 2.146 523 F HA -0.108 4.174 4.527 -0.409 0.000 0.298 523 F C 1.873 177.687 175.800 0.022 0.000 1.096 523 F CA 1.625 59.654 58.000 0.048 0.000 1.275 523 F CB -0.199 38.846 39.000 0.075 0.000 1.008 523 F HN 0.212 nan 8.300 nan 0.000 0.480 524 L N -0.131 121.171 121.223 0.131 0.000 2.046 524 L HA -0.161 3.923 4.340 -0.426 0.000 0.208 524 L C 2.186 178.973 176.870 -0.140 0.000 1.077 524 L CA 1.636 56.489 54.840 0.021 0.000 0.747 524 L CB -0.919 41.163 42.059 0.037 0.000 0.896 524 L HN 0.061 nan 8.230 nan 0.000 0.432 525 V N -0.434 119.407 119.914 -0.122 0.000 2.295 525 V HA -0.305 3.559 4.120 -0.426 0.000 0.246 525 V C 2.557 178.549 176.094 -0.170 0.000 1.049 525 V CA 2.021 64.236 62.300 -0.141 0.000 1.024 525 V CB -0.572 31.195 31.823 -0.094 0.000 0.648 525 V HN 0.432 nan 8.190 nan 0.000 0.447 526 L N 0.358 121.457 121.223 -0.206 0.000 2.042 526 L HA -0.116 3.968 4.340 -0.426 0.000 0.210 526 L C 2.648 179.334 176.870 -0.307 0.000 1.076 526 L CA 1.834 56.523 54.840 -0.251 0.000 0.749 526 L CB -1.170 40.710 42.059 -0.298 0.000 0.893 526 L HN 0.481 nan 8.230 nan 0.000 0.432 527 G N 0.201 108.743 108.800 -0.430 0.000 2.421 527 G HA2 -0.216 3.488 3.960 -0.426 0.000 0.216 527 G HA3 -0.216 3.488 3.960 -0.426 0.000 0.216 527 G C 1.586 176.408 174.900 -0.131 0.000 1.171 527 G CA 0.647 45.558 45.100 -0.315 0.000 0.775 527 G HN 0.284 nan 8.290 nan 0.000 0.543 528 I N 1.887 122.379 120.570 -0.130 0.000 2.286 528 I HA -0.211 3.703 4.170 -0.426 0.000 0.248 528 I C 3.091 179.163 176.117 -0.074 0.000 1.115 528 I CA 1.486 62.731 61.300 -0.091 0.000 1.392 528 I CB -0.154 37.721 38.000 -0.208 0.000 1.065 528 I HN 0.341 nan 8.210 nan 0.000 0.418 529 S N 0.252 115.892 115.700 -0.101 0.000 2.469 529 S HA -0.138 4.077 4.470 -0.426 0.000 0.238 529 S C 1.807 176.368 174.600 -0.065 0.000 0.998 529 S CA 0.873 59.026 58.200 -0.079 0.000 0.957 529 S CB -0.135 63.012 63.200 -0.089 0.000 0.764 529 S HN 0.218 nan 8.310 nan 0.000 0.514 530 K N 0.652 121.009 120.400 -0.072 0.000 2.367 530 K HA 0.393 4.457 4.320 -0.426 0.000 0.194 530 K C 1.289 177.876 176.600 -0.022 0.000 1.027 530 K CA 0.449 56.702 56.287 -0.057 0.000 1.075 530 K CB 0.110 32.562 32.500 -0.080 0.000 0.845 530 K HN 0.546 nan 8.250 nan 0.000 0.529 531 G N 0.287 109.087 108.800 -0.000 0.000 2.192 531 G HA2 -0.209 3.495 3.960 -0.426 0.000 0.193 531 G HA3 -0.209 3.495 3.960 -0.426 0.000 0.193 531 G C -0.335 174.612 174.900 0.078 0.000 0.999 531 G CA -0.177 44.943 45.100 0.033 0.000 0.659 531 G HN 0.166 nan 8.290 nan 0.000 0.503 532 L N 2.226 123.504 121.223 0.093 0.000 2.640 532 L HA 0.441 4.525 4.340 -0.426 0.000 0.280 532 L C 1.450 178.473 176.870 0.256 0.000 1.229 532 L CA 1.645 56.588 54.840 0.172 0.000 0.919 532 L CB 0.693 42.868 42.059 0.194 0.000 1.168 532 L HN 0.113 nan 8.230 nan 0.000 0.496 533 S N 1.508 117.318 115.700 0.183 0.000 2.478 533 S HA 0.142 4.356 4.470 -0.426 0.000 0.222 533 S C 0.369 174.853 174.600 -0.193 0.000 1.008 533 S CA 0.482 58.745 58.200 0.105 0.000 0.928 533 S CB -0.139 63.138 63.200 0.129 0.000 0.781 533 S HN 0.911 nan 8.310 nan 0.000 0.518 534 S N -0.460 115.110 115.700 -0.216 0.000 2.636 534 S HA 0.806 5.020 4.470 -0.426 0.000 0.266 534 S C -1.593 172.906 174.600 -0.169 0.000 1.147 534 S CA -0.513 57.246 58.200 -0.735 0.000 0.815 534 S CB 1.349 64.364 63.200 -0.307 0.000 1.119 534 S HN 0.549 nan 8.310 nan 0.000 0.470 535 A N 0.334 123.076 122.820 -0.130 0.000 2.566 535 A HA 0.750 4.815 4.320 -0.426 0.000 0.297 535 A C -0.908 176.717 177.584 0.068 0.000 1.059 535 A CA -0.827 51.286 52.037 0.127 0.000 0.691 535 A CB 0.691 19.904 19.000 0.355 0.000 1.282 535 A HN 0.861 nan 8.150 nan 0.000 0.401 539 P HA 0.011 nan 4.420 nan 0.000 0.234 539 P C 0.904 178.216 177.300 0.020 0.000 1.167 539 P CA 0.307 63.426 63.100 0.032 0.000 0.763 539 P CB 0.586 32.306 31.700 0.033 0.000 0.835 540 L N -0.270 120.962 121.223 0.014 0.000 2.592 540 L HA 0.165 4.249 4.340 -0.426 0.000 0.227 540 L C 0.930 177.799 176.870 -0.001 0.000 1.127 540 L CA 0.690 55.534 54.840 0.008 0.000 0.884 540 L CB -0.977 41.087 42.059 0.008 0.000 1.065 540 L HN -0.113 nan 8.230 nan 0.000 0.457 541 D N 0.294 120.691 120.400 -0.005 0.000 2.402 541 D HA -0.037 4.347 4.640 -0.426 0.000 0.235 541 D C 1.254 177.542 176.300 -0.020 0.000 1.226 541 D CA 0.172 54.158 54.000 -0.024 0.000 0.918 541 D CB 0.783 41.562 40.800 -0.034 0.000 1.043 541 D HN 0.264 nan 8.370 nan 0.000 0.506 542 E N 1.724 121.914 120.200 -0.017 0.000 2.070 542 E HA -0.206 3.889 4.350 -0.426 0.000 0.197 542 E C 1.163 177.756 176.600 -0.012 0.000 1.004 542 E CA 1.447 57.842 56.400 -0.008 0.000 0.805 542 E CB 0.393 30.091 29.700 -0.003 0.000 0.744 542 E HN 0.444 nan 8.360 nan 0.000 0.451 543 T N 1.393 115.931 114.554 -0.027 0.000 2.635 543 T HA -0.178 3.917 4.350 -0.426 0.000 0.267 543 T C 0.985 175.669 174.700 -0.026 0.000 1.040 543 T CA 0.846 62.931 62.100 -0.025 0.000 1.156 543 T CB -0.314 68.512 68.868 -0.069 0.000 0.863 543 T HN 0.047 nan 8.240 nan 0.000 0.430 547 T N 3.184 117.728 114.554 -0.017 0.000 2.867 547 T HA -0.077 4.017 4.350 -0.426 0.000 0.268 547 T C 1.821 176.488 174.700 -0.054 0.000 1.057 547 T CA 1.307 63.391 62.100 -0.027 0.000 1.136 547 T CB -0.106 68.751 68.868 -0.018 0.000 0.874 547 T HN 0.050 nan 8.240 nan 0.000 0.466 548 L N 2.467 123.651 121.223 -0.065 0.000 2.017 548 L HA -0.042 4.043 4.340 -0.426 0.000 0.208 548 L C 2.096 178.913 176.870 -0.089 0.000 1.073 548 L CA 1.905 56.674 54.840 -0.119 0.000 0.745 548 L CB -1.049 40.940 42.059 -0.115 0.000 0.894 548 L HN 0.192 nan 8.230 nan 0.000 0.432 549 N N -0.071 118.605 118.700 -0.040 0.000 2.036 549 N HA -0.236 4.248 4.740 -0.426 0.000 0.195 549 N C 1.836 177.329 175.510 -0.028 0.000 1.037 549 N CA 2.169 55.207 53.050 -0.020 0.000 0.855 549 N CB -0.425 38.059 38.487 -0.005 0.000 1.033 549 N HN 0.499 nan 8.380 nan 0.000 0.423 550 A N -0.706 122.096 122.820 -0.030 0.000 1.908 550 A HA -0.146 3.919 4.320 -0.426 0.000 0.218 550 A C 2.354 179.914 177.584 -0.040 0.000 1.181 550 A CA 2.236 54.255 52.037 -0.029 0.000 0.627 550 A CB -1.376 17.609 19.000 -0.025 0.000 0.818 550 A HN 0.485 nan 8.150 nan 0.000 0.445 551 T N 0.591 115.109 114.554 -0.061 0.000 2.720 551 T HA -0.120 3.975 4.350 -0.426 0.000 0.268 551 T C 1.786 176.444 174.700 -0.069 0.000 1.037 551 T CA 1.575 63.629 62.100 -0.077 0.000 1.144 551 T CB -0.404 68.391 68.868 -0.122 0.000 0.864 551 T HN 0.391 nan 8.240 nan 0.000 0.444 552 L N 0.559 121.742 121.223 -0.066 0.000 2.093 552 L HA -0.053 4.032 4.340 -0.426 0.000 0.208 552 L C 2.660 179.520 176.870 -0.016 0.000 1.085 552 L CA 0.755 55.574 54.840 -0.036 0.000 0.755 552 L CB -0.701 41.350 42.059 -0.013 0.000 0.904 552 L HN 0.151 nan 8.230 nan 0.000 0.435 553 V N 0.327 120.231 119.914 -0.017 0.000 2.295 553 V HA -0.284 3.581 4.120 -0.426 0.000 0.246 553 V C 2.342 178.427 176.094 -0.014 0.000 1.049 553 V CA 1.820 64.113 62.300 -0.011 0.000 1.024 553 V CB -0.255 31.561 31.823 -0.011 0.000 0.648 553 V HN 0.297 nan 8.190 nan 0.000 0.447 554 I N -0.392 120.166 120.570 -0.020 0.000 2.226 554 I HA -0.236 3.678 4.170 -0.426 0.000 0.245 554 I C 1.976 178.081 176.117 -0.020 0.000 1.100 554 I CA 1.580 62.867 61.300 -0.021 0.000 1.374 554 I CB -0.202 37.782 38.000 -0.028 0.000 1.057 554 I HN 0.242 nan 8.210 nan 0.000 0.413 555 L N 0.493 121.702 121.223 -0.023 0.000 2.599 555 L HA 0.014 4.098 4.340 -0.426 0.000 0.230 555 L C 0.201 177.066 176.870 -0.008 0.000 1.141 555 L CA 0.313 55.142 54.840 -0.019 0.000 0.877 555 L CB -0.579 41.465 42.059 -0.026 0.000 1.009 555 L HN 0.309 nan 8.230 nan 0.000 0.447 556 E N -0.279 119.918 120.200 -0.005 0.000 2.416 556 E HA -0.253 3.842 4.350 -0.426 0.000 0.249 556 E C 0.402 177.008 176.600 0.009 0.000 1.124 556 E CA 0.333 56.733 56.400 0.001 0.000 0.732 556 E CB -1.343 28.357 29.700 -0.000 0.000 1.286 556 E HN 0.535 nan 8.360 nan 0.000 0.394 557 K N 0.025 120.434 120.400 0.014 0.000 2.402 557 K HA 0.235 4.300 4.320 -0.426 0.000 0.204 557 K C 0.464 177.084 176.600 0.033 0.000 1.056 557 K CA 0.122 56.428 56.287 0.032 0.000 1.069 557 K CB 0.894 33.422 32.500 0.047 0.000 0.888 557 K HN 0.085 nan 8.250 nan 0.000 0.546 558 K N 0.000 120.411 120.400 0.018 0.000 2.780 558 K HA 0.000 4.064 4.320 -0.426 0.000 0.191 558 K CA 0.000 56.295 56.287 0.014 0.000 0.838 558 K CB 0.000 32.512 32.500 0.019 0.000 1.064 558 K HN 0.000 nan 8.250 nan 0.000 0.543