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 1hg1_1_C DATA FIRST_RESID 4 DATA SEQUENCE LPNIVILATG GTIAGXXXXX XXXXXXXXXX LGVDTLINAV PEVKKLANVK DATA SEQUENCE GEQFSNMASE NMTGDVVLKL SQRVNELLAR DDVDGVVITH GTDTVEESAY DATA SEQUENCE FLHLTVKSDK PVVFVAAMRP ATAISADGPM NLLEAVRVAG DKQSRGRGVM DATA SEQUENCE VVINDRIGSA RYITKTNAST LDTFRANEEG YLGVIIGNRI YYQNRIDKLH DATA SEQUENCE TTRSVFDVRG LTSLPKVDIL YGYQDDPEYL YDAAIQHGVK GIVYAGMGAG DATA SEQUENCE SVSVRGIAGM RKALEKGVVV MRSTRTGNGI VPPDEELPGL VSDSLNPAHA DATA SEQUENCE RILLMLALTR TSDPKVIQEY FHTY 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.868 176.870 -0.003 0.000 1.165 4 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 4 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 5 P HA 0.166 nan 4.420 nan 0.000 0.274 5 P C -1.395 175.902 177.300 -0.004 0.000 1.231 5 P CA -0.437 62.661 63.100 -0.003 0.000 0.790 5 P CB 0.623 32.322 31.700 -0.001 0.000 0.951 6 N N 2.566 121.263 118.700 -0.005 0.000 2.414 6 N HA 0.253 4.993 4.740 -0.000 0.000 0.256 6 N C -0.289 175.216 175.510 -0.009 0.000 1.029 6 N CA -0.150 52.896 53.050 -0.006 0.000 0.948 6 N CB 0.678 39.162 38.487 -0.005 0.000 1.102 6 N HN 0.308 nan 8.380 nan 0.000 0.496 7 I N 2.468 123.031 120.570 -0.011 0.000 2.436 7 I HA 0.311 4.481 4.170 -0.000 0.000 0.289 7 I C 0.041 176.146 176.117 -0.019 0.000 1.010 7 I CA -0.851 60.439 61.300 -0.017 0.000 1.098 7 I CB 1.750 39.740 38.000 -0.017 0.000 1.266 7 I HN 0.011 nan 8.210 nan 0.000 0.434 8 V N 7.096 126.994 119.914 -0.026 0.000 2.394 8 V HA 0.429 4.549 4.120 -0.000 0.000 0.282 8 V C 0.313 176.382 176.094 -0.041 0.000 1.031 8 V CA -0.515 61.769 62.300 -0.027 0.000 0.881 8 V CB 1.937 33.746 31.823 -0.024 0.000 0.982 8 V HN 0.418 nan 8.190 nan 0.000 0.451 9 I N 6.165 126.715 120.570 -0.033 0.000 2.307 9 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 9 I C -0.418 175.679 176.117 -0.034 0.000 1.021 9 I CA -0.244 61.031 61.300 -0.043 0.000 1.224 9 I CB 1.102 39.085 38.000 -0.028 0.000 1.376 9 I HN 0.352 nan 8.210 nan 0.000 0.470 10 L N 6.452 127.638 121.223 -0.062 0.000 2.257 10 L HA 0.548 4.888 4.340 -0.000 0.000 0.290 10 L C 0.424 177.285 176.870 -0.014 0.000 1.044 10 L CA -0.390 54.431 54.840 -0.032 0.000 0.810 10 L CB 1.337 43.337 42.059 -0.098 0.000 1.193 10 L HN 0.641 nan 8.230 nan 0.000 0.425 11 A N 1.844 124.690 122.820 0.045 0.000 2.301 11 A HA 0.546 4.866 4.320 -0.000 0.000 0.298 11 A C 0.742 178.392 177.584 0.110 0.000 1.185 11 A CA -0.120 51.948 52.037 0.052 0.000 0.830 11 A CB 0.737 19.760 19.000 0.038 0.000 1.112 11 A HN 0.815 nan 8.150 nan 0.000 0.508 12 T N -0.833 113.776 114.554 0.091 0.000 2.958 12 T HA 0.550 4.900 4.350 -0.000 0.000 0.256 12 T C 0.875 175.583 174.700 0.013 0.000 0.983 12 T CA 0.956 63.125 62.100 0.115 0.000 0.924 12 T CB -0.026 68.910 68.868 0.114 0.000 1.136 12 T HN 2.429 nan 8.240 nan 0.000 0.506 13 G N -0.417 108.379 108.800 -0.007 0.000 2.293 13 G HA2 0.486 4.446 3.960 -0.000 0.000 0.282 13 G HA3 0.486 4.446 3.960 -0.000 0.000 0.282 13 G C -0.094 174.791 174.900 -0.026 0.000 1.299 13 G CA -0.131 44.953 45.100 -0.027 0.000 1.018 13 G HN 1.834 nan 8.290 nan 0.000 0.478 14 G N -2.996 105.792 108.800 -0.020 0.000 2.570 14 G HA2 0.382 4.342 3.960 -0.000 0.000 0.686 14 G HA3 0.382 4.342 3.960 -0.000 0.000 0.686 14 G C 0.693 175.611 174.900 0.030 0.000 1.257 14 G CA 0.537 45.645 45.100 0.014 0.000 0.846 14 G HN 1.794 nan 8.290 nan 0.000 0.627 15 T N 0.743 115.325 114.554 0.046 0.000 2.897 15 T HA -0.135 4.215 4.350 -0.000 0.000 0.271 15 T C 2.355 177.079 174.700 0.040 0.000 1.084 15 T CA 1.516 63.642 62.100 0.042 0.000 1.123 15 T CB -0.163 68.737 68.868 0.053 0.000 0.865 15 T HN 0.635 nan 8.240 nan 0.000 0.496 16 I N 0.310 120.908 120.570 0.046 0.000 3.010 16 I HA -0.035 4.135 4.170 -0.000 0.000 0.271 16 I C 1.465 177.597 176.117 0.026 0.000 1.293 16 I CA 0.650 61.973 61.300 0.039 0.000 1.452 16 I CB -0.120 37.906 38.000 0.044 0.000 1.082 16 I HN 0.182 nan 8.210 nan 0.000 0.484 17 A N -0.197 122.636 122.820 0.023 0.000 2.592 17 A HA 0.553 4.873 4.320 -0.000 0.000 0.290 17 A C 0.565 178.157 177.584 0.012 0.000 0.998 17 A CA 0.069 52.115 52.037 0.015 0.000 0.983 17 A CB -0.339 18.668 19.000 0.013 0.000 1.240 17 A HN 0.366 nan 8.150 nan 0.000 0.535 35 G N 0.229 109.030 108.800 0.002 0.000 2.634 35 G HA2 0.345 4.305 3.960 -0.000 0.000 0.255 35 G HA3 0.345 4.305 3.960 -0.000 0.000 0.255 35 G C 0.866 175.769 174.900 0.004 0.000 1.205 35 G CA 0.133 45.235 45.100 0.002 0.000 0.884 35 G HN 0.480 nan 8.290 nan 0.000 0.549 36 V N -0.146 119.771 119.914 0.006 0.000 2.515 36 V HA -0.102 4.018 4.120 -0.000 0.000 0.250 36 V C 2.073 178.169 176.094 0.003 0.000 1.058 36 V CA 2.536 64.840 62.300 0.007 0.000 1.064 36 V CB -0.480 31.349 31.823 0.010 0.000 0.675 36 V HN 0.703 nan 8.190 nan 0.000 0.461 37 D N -0.434 119.967 120.400 0.002 0.000 2.103 37 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 37 D C 2.152 178.452 176.300 0.001 0.000 0.978 37 D CA 1.937 55.937 54.000 0.001 0.000 0.829 37 D CB -0.343 40.457 40.800 0.000 0.000 0.981 37 D HN 0.444 nan 8.370 nan 0.000 0.464 38 T N 2.282 116.837 114.554 0.001 0.000 2.881 38 T HA -0.099 4.251 4.350 -0.000 0.000 0.270 38 T C 1.811 176.512 174.700 0.002 0.000 1.068 38 T CA 0.227 62.328 62.100 0.001 0.000 1.131 38 T CB -0.094 68.775 68.868 0.001 0.000 0.871 38 T HN 0.098 nan 8.240 nan 0.000 0.479 39 L N 0.990 122.215 121.223 0.003 0.000 2.093 39 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 39 L C 2.044 178.915 176.870 0.001 0.000 1.085 39 L CA 1.784 56.626 54.840 0.003 0.000 0.755 39 L CB -0.830 41.232 42.059 0.005 0.000 0.904 39 L HN 0.310 nan 8.230 nan 0.000 0.435 40 I N 0.238 120.808 120.570 -0.000 0.000 2.286 40 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 40 I C 2.090 178.207 176.117 -0.001 0.000 1.104 40 I CA 1.343 62.642 61.300 -0.002 0.000 1.397 40 I CB -0.417 37.582 38.000 -0.003 0.000 1.072 40 I HN 0.365 nan 8.210 nan 0.000 0.417 41 N N 1.098 119.798 118.700 -0.001 0.000 2.289 41 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 41 N C 1.889 177.399 175.510 -0.000 0.000 1.016 41 N CA 0.955 54.005 53.050 -0.001 0.000 0.872 41 N CB -0.123 38.363 38.487 -0.000 0.000 0.973 41 N HN 0.326 nan 8.380 nan 0.000 0.433 42 A N 0.566 123.387 122.820 0.001 0.000 2.067 42 A HA -0.000 4.320 4.320 -0.000 0.000 0.219 42 A C 1.237 178.822 177.584 0.001 0.000 1.158 42 A CA 0.818 52.855 52.037 0.001 0.000 0.661 42 A CB 0.221 19.223 19.000 0.003 0.000 0.801 42 A HN 0.176 nan 8.150 nan 0.000 0.452 43 V N 0.383 120.297 119.914 -0.000 0.000 2.384 43 V HA 0.310 4.430 4.120 -0.000 0.000 0.257 43 V C -2.425 173.668 176.094 -0.002 0.000 0.969 43 V CA -1.378 60.921 62.300 -0.001 0.000 0.910 43 V CB 1.351 33.173 31.823 -0.002 0.000 1.150 43 V HN 0.171 nan 8.190 nan 0.000 0.481 44 P HA -0.129 nan 4.420 nan 0.000 0.220 44 P C 1.209 178.507 177.300 -0.003 0.000 1.144 44 P CA 1.191 64.290 63.100 -0.003 0.000 0.800 44 P CB 0.387 32.086 31.700 -0.002 0.000 0.772 45 E N -0.599 119.599 120.200 -0.004 0.000 2.209 45 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 45 E C 1.900 178.496 176.600 -0.006 0.000 0.993 45 E CA 1.235 57.633 56.400 -0.004 0.000 0.819 45 E CB -1.240 28.457 29.700 -0.004 0.000 0.745 45 E HN 0.249 nan 8.360 nan 0.000 0.477 46 V N -0.678 119.232 119.914 -0.006 0.000 2.490 46 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 46 V C 1.682 177.772 176.094 -0.007 0.000 1.061 46 V CA 1.617 63.912 62.300 -0.007 0.000 1.064 46 V CB -0.420 31.398 31.823 -0.008 0.000 0.670 46 V HN 0.095 nan 8.190 nan 0.000 0.461 47 K N 0.521 120.918 120.400 -0.006 0.000 2.442 47 K HA -0.064 4.255 4.320 -0.000 0.000 0.198 47 K C 2.030 178.627 176.600 -0.005 0.000 1.044 47 K CA 1.316 57.600 56.287 -0.005 0.000 0.948 47 K CB -0.178 32.319 32.500 -0.004 0.000 0.762 47 K HN 0.567 nan 8.250 nan 0.000 0.472 48 K N 0.202 120.599 120.400 -0.005 0.000 2.361 48 K HA 0.081 4.401 4.320 -0.000 0.000 0.196 48 K C 1.643 178.239 176.600 -0.006 0.000 1.039 48 K CA 0.391 56.675 56.287 -0.005 0.000 1.001 48 K CB 0.314 32.811 32.500 -0.005 0.000 0.795 48 K HN 0.078 nan 8.250 nan 0.000 0.495 49 L N 0.073 121.291 121.223 -0.007 0.000 2.416 49 L HA 0.189 4.529 4.340 -0.000 0.000 0.216 49 L C 0.669 177.535 176.870 -0.007 0.000 1.098 49 L CA -0.173 54.662 54.840 -0.008 0.000 0.840 49 L CB 0.313 42.367 42.059 -0.009 0.000 0.981 49 L HN 0.044 nan 8.230 nan 0.000 0.462 50 A N -0.800 122.016 122.820 -0.007 0.000 2.515 50 A HA 0.390 4.710 4.320 -0.000 0.000 0.292 50 A C -1.417 176.163 177.584 -0.006 0.000 1.065 50 A CA -0.657 51.376 52.037 -0.006 0.000 0.641 50 A CB 0.489 19.485 19.000 -0.007 0.000 1.306 50 A HN 0.006 nan 8.150 nan 0.000 0.441 51 N N 0.393 119.090 118.700 -0.006 0.000 2.602 51 N HA 0.434 5.174 4.740 -0.000 0.000 0.238 51 N C -0.246 175.260 175.510 -0.007 0.000 1.084 51 N CA 0.071 53.118 53.050 -0.005 0.000 0.952 51 N CB 0.958 39.442 38.487 -0.004 0.000 1.244 51 N HN 0.853 nan 8.380 nan 0.000 0.512 52 V N 0.345 120.255 119.914 -0.007 0.000 2.607 52 V HA 0.583 4.703 4.120 -0.000 0.000 0.289 52 V C -0.279 175.810 176.094 -0.007 0.000 1.053 52 V CA -0.448 61.846 62.300 -0.009 0.000 0.996 52 V CB 1.478 33.295 31.823 -0.010 0.000 0.995 52 V HN 0.259 nan 8.190 nan 0.000 0.476 53 K N 3.892 124.288 120.400 -0.008 0.000 2.502 53 K HA 0.555 4.875 4.320 -0.000 0.000 0.254 53 K C 0.066 176.664 176.600 -0.004 0.000 0.947 53 K CA -0.017 56.268 56.287 -0.004 0.000 0.834 53 K CB 1.817 34.315 32.500 -0.003 0.000 1.112 53 K HN 1.094 nan 8.250 nan 0.000 0.427 54 G N 1.500 110.300 108.800 -0.001 0.000 2.415 54 G HA2 0.357 4.317 3.960 -0.000 0.000 0.269 54 G HA3 0.357 4.317 3.960 -0.000 0.000 0.269 54 G C -0.770 174.135 174.900 0.009 0.000 1.209 54 G CA -0.128 44.973 45.100 0.002 0.000 0.835 54 G HN 0.586 nan 8.290 nan 0.000 0.534 55 E N 0.957 121.167 120.200 0.017 0.000 2.307 55 E HA 0.228 4.578 4.350 -0.000 0.000 0.280 55 E C -1.176 175.456 176.600 0.053 0.000 0.900 55 E CA -0.720 55.699 56.400 0.033 0.000 0.790 55 E CB 1.613 31.338 29.700 0.042 0.000 1.261 55 E HN 0.305 nan 8.360 nan 0.000 0.405 56 Q N 4.568 124.395 119.800 0.044 0.000 2.389 56 Q HA 0.199 4.539 4.340 -0.000 0.000 0.244 56 Q C -0.383 175.658 176.000 0.070 0.000 1.056 56 Q CA -0.017 55.816 55.803 0.049 0.000 0.908 56 Q CB 0.300 29.045 28.738 0.012 0.000 1.273 56 Q HN 0.706 nan 8.270 nan 0.000 0.471 57 F N 2.322 122.260 119.950 -0.020 0.000 2.149 57 F HA 0.099 4.626 4.527 -0.000 0.000 0.294 57 F C 0.459 176.248 175.800 -0.018 0.000 1.095 57 F CA 1.079 59.069 58.000 -0.017 0.000 1.276 57 F CB 0.367 39.357 39.000 -0.016 0.000 1.023 57 F HN 0.539 nan 8.300 nan 0.000 0.480 58 S N -0.780 114.933 115.700 0.021 0.000 2.672 58 S HA 0.425 4.895 4.470 -0.000 0.000 0.271 58 S C -1.469 173.132 174.600 0.003 0.000 1.171 58 S CA -0.891 57.263 58.200 -0.076 0.000 0.817 58 S CB 1.554 64.740 63.200 -0.023 0.000 1.150 58 S HN 0.253 nan 8.310 nan 0.000 0.478 59 N N 0.265 118.950 118.700 -0.024 0.000 2.621 59 N HA 0.614 5.354 4.740 -0.000 0.000 0.271 59 N C -1.007 174.488 175.510 -0.025 0.000 1.181 59 N CA -0.261 52.778 53.050 -0.018 0.000 0.805 59 N CB 0.877 39.351 38.487 -0.022 0.000 1.351 59 N HN 0.975 nan 8.380 nan 0.000 0.539 60 M N 0.922 120.504 119.600 -0.030 0.000 2.694 60 M HA 0.676 5.156 4.480 -0.000 0.000 0.276 60 M C -1.401 174.869 176.300 -0.050 0.000 1.167 60 M CA -1.148 54.131 55.300 -0.035 0.000 0.849 60 M CB 1.206 33.787 32.600 -0.032 0.000 1.705 60 M HN 0.194 nan 8.290 nan 0.000 0.504 61 A N 1.355 124.154 122.820 -0.036 0.000 2.462 61 A HA 0.463 4.783 4.320 -0.000 0.000 0.243 61 A C 1.158 178.713 177.584 -0.050 0.000 1.076 61 A CA 0.175 52.193 52.037 -0.032 0.000 0.773 61 A CB 0.159 19.152 19.000 -0.012 0.000 1.010 61 A HN 1.235 nan 8.150 nan 0.000 0.493 62 S N 1.148 116.813 115.700 -0.058 0.000 2.440 62 S HA -0.184 4.286 4.470 -0.000 0.000 0.238 62 S C 1.346 175.958 174.600 0.020 0.000 1.010 62 S CA 1.334 59.501 58.200 -0.055 0.000 0.972 62 S CB -0.335 62.896 63.200 0.053 0.000 0.774 62 S HN 0.858 nan 8.310 nan 0.000 0.501 63 E N 1.584 121.795 120.200 0.018 0.000 2.338 63 E HA -0.091 4.259 4.350 -0.000 0.000 0.197 63 E C 0.736 177.341 176.600 0.009 0.000 1.007 63 E CA 0.701 57.113 56.400 0.020 0.000 0.849 63 E CB -0.508 29.199 29.700 0.012 0.000 0.774 63 E HN 0.551 nan 8.360 nan 0.000 0.506 64 N N 0.382 119.081 118.700 -0.002 0.000 2.236 64 N HA 0.074 4.814 4.740 -0.000 0.000 0.196 64 N C 0.022 175.530 175.510 -0.004 0.000 1.114 64 N CA -0.171 52.877 53.050 -0.005 0.000 0.859 64 N CB 0.188 38.668 38.487 -0.011 0.000 0.982 64 N HN 0.172 nan 8.380 nan 0.000 0.493 65 M N 1.937 121.537 119.600 0.001 0.000 2.238 65 M HA 0.042 4.522 4.480 -0.000 0.000 0.350 65 M C 0.188 176.496 176.300 0.014 0.000 1.321 65 M CA -0.019 55.289 55.300 0.014 0.000 1.097 65 M CB 0.258 32.886 32.600 0.046 0.000 1.713 65 M HN 0.092 nan 8.290 nan 0.000 0.455 66 T N 1.676 116.231 114.554 0.003 0.000 2.932 66 T HA 0.667 5.017 4.350 -0.000 0.000 0.289 66 T C 1.055 175.724 174.700 -0.052 0.000 1.039 66 T CA -0.547 61.545 62.100 -0.014 0.000 1.024 66 T CB 1.417 70.280 68.868 -0.009 0.000 1.090 66 T HN 0.717 nan 8.240 nan 0.000 0.496 67 G N 0.729 109.489 108.800 -0.067 0.000 2.469 67 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 67 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 67 G C 1.012 175.817 174.900 -0.159 0.000 1.136 67 G CA 0.753 45.769 45.100 -0.139 0.000 0.759 67 G HN 0.787 nan 8.290 nan 0.000 0.562 68 D N 0.083 120.443 120.400 -0.068 0.000 2.144 68 D HA -0.076 4.564 4.640 -0.000 0.000 0.199 68 D C 2.743 179.025 176.300 -0.030 0.000 0.984 68 D CA 0.704 54.680 54.000 -0.039 0.000 0.834 68 D CB -0.291 40.505 40.800 -0.008 0.000 0.955 68 D HN 0.253 nan 8.370 nan 0.000 0.465 69 V N 0.523 120.429 119.914 -0.013 0.000 2.379 69 V HA -0.152 3.968 4.120 -0.000 0.000 0.245 69 V C 2.631 178.764 176.094 0.065 0.000 1.044 69 V CA 0.775 63.119 62.300 0.074 0.000 1.036 69 V CB -0.324 31.555 31.823 0.092 0.000 0.664 69 V HN 0.044 nan 8.190 nan 0.000 0.453 70 V N 0.045 119.888 119.914 -0.117 0.000 2.407 70 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 70 V C 2.402 178.223 176.094 -0.457 0.000 1.055 70 V CA 2.011 64.131 62.300 -0.300 0.000 1.049 70 V CB -0.589 30.921 31.823 -0.521 0.000 0.662 70 V HN 0.522 nan 8.190 nan 0.000 0.455 71 L N 0.308 121.250 121.223 -0.469 0.000 2.046 71 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 71 L C 2.340 179.215 176.870 0.009 0.000 1.077 71 L CA 1.969 56.677 54.840 -0.220 0.000 0.747 71 L CB -0.688 41.338 42.059 -0.055 0.000 0.896 71 L HN 0.226 nan 8.230 nan 0.000 0.432 72 K N -0.895 119.540 120.400 0.059 0.000 2.097 72 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 72 K C 1.987 178.692 176.600 0.175 0.000 1.050 72 K CA 1.442 57.836 56.287 0.178 0.000 0.938 72 K CB -0.442 32.219 32.500 0.267 0.000 0.718 72 K HN 0.262 nan 8.250 nan 0.000 0.442 73 L N 0.926 122.147 121.223 -0.003 0.000 2.017 73 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 73 L C 2.324 179.068 176.870 -0.211 0.000 1.073 73 L CA 1.804 56.324 54.840 -0.533 0.000 0.745 73 L CB -0.839 40.864 42.059 -0.594 0.000 0.894 73 L HN 0.079 nan 8.230 nan 0.000 0.432 74 S N -1.110 114.574 115.700 -0.027 0.000 2.356 74 S HA -0.255 4.215 4.470 -0.000 0.000 0.223 74 S C 1.954 176.594 174.600 0.067 0.000 1.032 74 S CA 1.659 59.916 58.200 0.094 0.000 1.005 74 S CB -0.266 63.120 63.200 0.310 0.000 0.867 74 S HN 0.708 nan 8.310 nan 0.000 0.449 75 Q N 0.022 119.871 119.800 0.081 0.000 2.124 75 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 75 Q C 2.376 178.408 176.000 0.053 0.000 0.977 75 Q CA 1.519 57.366 55.803 0.073 0.000 0.850 75 Q CB -0.213 28.576 28.738 0.086 0.000 0.901 75 Q HN 0.345 nan 8.270 nan 0.000 0.429 76 R N 0.711 121.241 120.500 0.049 0.000 2.075 76 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 76 R C 1.903 178.203 176.300 0.001 0.000 1.126 76 R CA 1.344 57.473 56.100 0.049 0.000 0.963 76 R CB -0.730 29.629 30.300 0.098 0.000 0.858 76 R HN 0.105 nan 8.270 nan 0.000 0.435 77 V N 1.611 121.500 119.914 -0.042 0.000 2.407 77 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 77 V C 2.074 178.161 176.094 -0.011 0.000 1.055 77 V CA 2.008 64.281 62.300 -0.046 0.000 1.049 77 V CB -0.685 31.099 31.823 -0.065 0.000 0.662 77 V HN 0.413 nan 8.190 nan 0.000 0.455 78 N N 0.121 118.826 118.700 0.008 0.000 2.104 78 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 78 N C 1.875 177.392 175.510 0.012 0.000 1.024 78 N CA 1.680 54.739 53.050 0.015 0.000 0.853 78 N CB -0.115 38.388 38.487 0.026 0.000 1.008 78 N HN 0.620 nan 8.380 nan 0.000 0.424 79 E N 0.762 120.972 120.200 0.017 0.000 2.031 79 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 79 E C 2.253 178.859 176.600 0.011 0.000 0.994 79 E CA 0.778 57.189 56.400 0.017 0.000 0.800 79 E CB -0.186 29.530 29.700 0.026 0.000 0.752 79 E HN 0.281 nan 8.360 nan 0.000 0.447 80 L N 0.761 121.988 121.223 0.007 0.000 2.013 80 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 80 L C 2.491 179.360 176.870 -0.003 0.000 1.073 80 L CA 1.089 55.929 54.840 0.000 0.000 0.753 80 L CB -0.456 41.598 42.059 -0.008 0.000 0.890 80 L HN 0.195 nan 8.230 nan 0.000 0.432 81 L N -0.536 120.684 121.223 -0.005 0.000 2.456 81 L HA -0.115 4.225 4.340 -0.000 0.000 0.224 81 L C 2.580 179.449 176.870 -0.001 0.000 1.148 81 L CA 0.534 55.371 54.840 -0.004 0.000 0.825 81 L CB -0.633 41.423 42.059 -0.004 0.000 0.937 81 L HN 0.243 nan 8.230 nan 0.000 0.450 82 A N -0.003 122.818 122.820 0.002 0.000 2.119 82 A HA 0.000 4.320 4.320 -0.000 0.000 0.216 82 A C 1.160 178.746 177.584 0.002 0.000 1.152 82 A CA 0.182 52.220 52.037 0.003 0.000 0.708 82 A CB -0.160 18.843 19.000 0.005 0.000 0.805 82 A HN 0.286 nan 8.150 nan 0.000 0.460 83 R N 0.536 121.037 120.500 0.002 0.000 2.441 83 R HA 0.236 4.576 4.340 -0.000 0.000 0.284 83 R C -0.436 175.864 176.300 -0.000 0.000 1.070 83 R CA -0.346 55.755 56.100 0.001 0.000 1.047 83 R CB 0.518 30.819 30.300 0.002 0.000 1.016 83 R HN 0.181 nan 8.270 nan 0.000 0.477 84 D N 1.274 121.674 120.400 -0.000 0.000 2.277 84 D HA -0.117 4.523 4.640 -0.000 0.000 0.208 84 D C 0.707 177.006 176.300 -0.001 0.000 0.962 84 D CA 1.129 55.128 54.000 -0.001 0.000 0.865 84 D CB 0.086 40.886 40.800 -0.001 0.000 0.939 84 D HN 0.586 nan 8.370 nan 0.000 0.510 85 D N 0.383 120.782 120.400 -0.001 0.000 2.370 85 D HA -0.017 4.623 4.640 -0.000 0.000 0.230 85 D C -0.033 176.266 176.300 -0.003 0.000 1.143 85 D CA -0.113 53.886 54.000 -0.002 0.000 0.834 85 D CB 0.161 40.961 40.800 -0.001 0.000 0.944 85 D HN -0.126 nan 8.370 nan 0.000 0.504 86 V N 1.277 121.189 119.914 -0.003 0.000 2.488 86 V HA 0.123 4.243 4.120 -0.000 0.000 0.293 86 V C -0.038 176.053 176.094 -0.006 0.000 1.027 86 V CA -0.687 61.610 62.300 -0.006 0.000 0.862 86 V CB 2.036 33.855 31.823 -0.007 0.000 1.008 86 V HN -0.066 nan 8.190 nan 0.000 0.428 87 D N 3.272 123.669 120.400 -0.006 0.000 2.366 87 D HA 0.301 4.941 4.640 -0.000 0.000 0.205 87 D C 0.829 177.126 176.300 -0.006 0.000 1.022 87 D CA 1.050 55.047 54.000 -0.005 0.000 0.868 87 D CB 1.674 42.472 40.800 -0.003 0.000 0.953 87 D HN 0.729 nan 8.370 nan 0.000 0.514 88 G N -0.443 108.350 108.800 -0.011 0.000 2.466 88 G HA2 0.435 4.395 3.960 -0.000 0.000 0.291 88 G HA3 0.435 4.395 3.960 -0.000 0.000 0.291 88 G C -1.854 173.028 174.900 -0.031 0.000 1.460 88 G CA -0.508 44.582 45.100 -0.016 0.000 0.791 88 G HN -0.065 nan 8.290 nan 0.000 0.505 89 V N -0.391 119.494 119.914 -0.048 0.000 2.789 89 V HA 0.726 4.846 4.120 -0.000 0.000 0.311 89 V C -0.475 175.552 176.094 -0.112 0.000 1.073 89 V CA -0.768 61.484 62.300 -0.080 0.000 0.921 89 V CB 1.936 33.698 31.823 -0.103 0.000 1.009 89 V HN 0.728 nan 8.190 nan 0.000 0.426 90 V N 5.241 125.081 119.914 -0.123 0.000 2.495 90 V HA 0.564 4.684 4.120 -0.000 0.000 0.298 90 V C -0.499 175.470 176.094 -0.208 0.000 1.031 90 V CA -0.398 61.816 62.300 -0.144 0.000 0.871 90 V CB 1.887 33.661 31.823 -0.082 0.000 0.988 90 V HN 0.693 nan 8.190 nan 0.000 0.432 91 I N 4.204 124.574 120.570 -0.333 0.000 2.411 91 I HA 0.330 4.500 4.170 -0.000 0.000 0.284 91 I C 0.459 176.471 176.117 -0.176 0.000 1.012 91 I CA -0.417 60.656 61.300 -0.380 0.000 1.119 91 I CB 2.092 39.561 38.000 -0.885 0.000 1.261 91 I HN 0.680 nan 8.210 nan 0.000 0.448 92 T N 2.203 116.729 114.554 -0.047 0.000 2.884 92 T HA 0.343 4.693 4.350 -0.000 0.000 0.298 92 T C -0.374 174.419 174.700 0.154 0.000 0.998 92 T CA -0.229 61.898 62.100 0.045 0.000 1.124 92 T CB 1.227 70.111 68.868 0.028 0.000 0.931 92 T HN 0.577 nan 8.240 nan 0.000 0.531 93 H N 0.521 119.637 119.070 0.076 0.000 3.042 93 H HA 0.446 5.002 4.556 -0.000 0.000 0.346 93 H C 0.160 175.549 175.328 0.101 0.000 1.294 93 H CA -0.324 55.797 56.048 0.123 0.000 1.141 93 H CB 1.686 31.602 29.762 0.257 0.000 1.872 93 H HN 1.023 nan 8.280 nan 0.000 0.541 94 G N 0.369 109.242 108.800 0.122 0.000 2.544 94 G HA2 0.168 4.128 3.960 -0.000 0.000 0.242 94 G HA3 0.168 4.128 3.960 -0.000 0.000 0.242 94 G C 1.132 176.242 174.900 0.350 0.000 1.247 94 G CA 0.325 45.530 45.100 0.174 0.000 0.840 94 G HN 0.672 nan 8.290 nan 0.000 0.578 95 T N -1.056 113.662 114.554 0.272 0.000 2.904 95 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 95 T C 1.542 176.456 174.700 0.356 0.000 1.059 95 T CA 1.533 63.866 62.100 0.388 0.000 1.137 95 T CB -0.149 68.972 68.868 0.421 0.000 0.879 95 T HN 0.364 nan 8.240 nan 0.000 0.467 96 D N 2.444 122.972 120.400 0.213 0.000 2.133 96 D HA -0.092 4.548 4.640 -0.000 0.000 0.195 96 D C 2.025 178.409 176.300 0.141 0.000 0.997 96 D CA 2.184 56.266 54.000 0.136 0.000 0.840 96 D CB -0.498 40.353 40.800 0.085 0.000 0.947 96 D HN 0.735 nan 8.370 nan 0.000 0.452 97 T N -2.689 111.979 114.554 0.190 0.000 3.231 97 T HA 0.213 4.563 4.350 -0.000 0.000 0.292 97 T C 1.407 176.148 174.700 0.069 0.000 1.001 97 T CA -0.210 61.974 62.100 0.140 0.000 0.920 97 T CB 0.170 69.121 68.868 0.138 0.000 1.140 97 T HN -0.062 nan 8.240 nan 0.000 0.525 98 V N 2.605 122.538 119.914 0.031 0.000 2.469 98 V HA -0.194 3.926 4.120 -0.000 0.000 0.251 98 V C 2.585 178.427 176.094 -0.419 0.000 1.064 98 V CA 2.663 64.709 62.300 -0.424 0.000 1.066 98 V CB -0.413 31.270 31.823 -0.233 0.000 0.667 98 V HN 0.815 nan 8.190 nan 0.000 0.461 99 E N -0.800 119.312 120.200 -0.147 0.000 2.204 99 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 99 E C 1.879 178.262 176.600 -0.361 0.000 0.989 99 E CA 1.681 57.968 56.400 -0.188 0.000 0.824 99 E CB -0.342 29.365 29.700 0.012 0.000 0.756 99 E HN 0.758 nan 8.360 nan 0.000 0.477 100 E N 1.008 121.051 120.200 -0.261 0.000 2.028 100 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 100 E C 2.271 178.779 176.600 -0.155 0.000 0.984 100 E CA 1.317 57.604 56.400 -0.187 0.000 0.800 100 E CB 0.082 29.735 29.700 -0.078 0.000 0.758 100 E HN 0.162 nan 8.360 nan 0.000 0.448 101 S N 0.883 116.434 115.700 -0.248 0.000 2.356 101 S HA -0.184 4.286 4.470 -0.000 0.000 0.223 101 S C 2.137 176.457 174.600 -0.467 0.000 1.032 101 S CA 1.014 59.054 58.200 -0.267 0.000 1.005 101 S CB -0.282 62.759 63.200 -0.267 0.000 0.867 101 S HN 0.375 nan 8.310 nan 0.000 0.449 102 A N 0.636 122.876 122.820 -0.966 0.000 1.908 102 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 102 A C 2.014 179.456 177.584 -0.238 0.000 1.181 102 A CA 1.679 53.097 52.037 -1.032 0.000 0.627 102 A CB -0.950 17.481 19.000 -0.949 0.000 0.818 102 A HN 0.556 nan 8.150 nan 0.000 0.445 103 Y N -0.998 119.127 120.300 -0.292 0.000 2.293 103 Y HA -0.122 4.428 4.550 0.000 0.000 0.291 103 Y C 1.898 177.782 175.900 -0.025 0.000 1.137 103 Y CA 0.959 58.976 58.100 -0.139 0.000 1.202 103 Y CB -0.649 37.683 38.460 -0.214 0.000 0.990 103 Y HN 0.349 nan 8.280 nan 0.000 0.537 104 F N -0.124 119.701 119.950 -0.207 0.000 2.069 104 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 104 F C 1.850 177.555 175.800 -0.159 0.000 1.113 104 F CA 1.756 59.614 58.000 -0.237 0.000 1.214 104 F CB -0.606 38.306 39.000 -0.145 0.000 0.978 104 F HN 0.026 nan 8.300 nan 0.000 0.474 105 L N -0.233 121.125 121.223 0.224 0.000 2.201 105 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 105 L C 2.300 179.221 176.870 0.086 0.000 1.105 105 L CA 1.726 56.681 54.840 0.193 0.000 0.775 105 L CB -1.333 40.913 42.059 0.312 0.000 0.913 105 L HN 0.258 nan 8.230 nan 0.000 0.440 106 H N -0.508 118.536 119.070 -0.043 0.000 2.387 106 H HA -0.126 4.430 4.556 0.000 0.000 0.299 106 H C 1.875 177.169 175.328 -0.057 0.000 1.099 106 H CA 1.748 57.775 56.048 -0.034 0.000 1.315 106 H CB 0.076 29.846 29.762 0.014 0.000 1.380 106 H HN 0.280 nan 8.280 nan 0.000 0.513 107 L N -0.835 120.265 121.223 -0.205 0.000 2.477 107 L HA 0.090 4.430 4.340 -0.000 0.000 0.220 107 L C 1.913 178.685 176.870 -0.164 0.000 1.106 107 L CA 1.038 55.743 54.840 -0.224 0.000 0.851 107 L CB 0.174 41.916 42.059 -0.529 0.000 0.994 107 L HN 0.418 nan 8.230 nan 0.000 0.462 108 T N -4.777 109.655 114.554 -0.204 0.000 2.971 108 T HA 0.187 4.537 4.350 -0.000 0.000 0.252 108 T C 0.606 175.289 174.700 -0.029 0.000 1.022 108 T CA -0.105 61.915 62.100 -0.133 0.000 0.980 108 T CB 0.089 68.823 68.868 -0.222 0.000 1.044 108 T HN -0.096 nan 8.240 nan 0.000 0.501 109 V N 3.649 123.561 119.914 -0.004 0.000 2.389 109 V HA 0.289 4.409 4.120 -0.000 0.000 0.264 109 V C 0.149 176.247 176.094 0.007 0.000 1.049 109 V CA -0.663 61.648 62.300 0.019 0.000 0.932 109 V CB 0.505 32.352 31.823 0.040 0.000 1.011 109 V HN 0.293 nan 8.190 nan 0.000 0.475 110 K N 3.751 124.153 120.400 0.004 0.000 2.307 110 K HA 0.389 4.709 4.320 -0.000 0.000 0.240 110 K C 0.019 176.620 176.600 0.001 0.000 1.214 110 K CA 0.193 56.478 56.287 -0.002 0.000 1.149 110 K CB 0.557 33.053 32.500 -0.008 0.000 1.668 110 K HN 0.629 nan 8.250 nan 0.000 0.314 111 S N 0.361 116.065 115.700 0.007 0.000 2.552 111 S HA 0.251 4.721 4.470 -0.000 0.000 0.272 111 S C -0.673 173.936 174.600 0.016 0.000 1.150 111 S CA -0.625 57.579 58.200 0.008 0.000 0.849 111 S CB 1.255 64.458 63.200 0.006 0.000 1.113 111 S HN 0.307 nan 8.310 nan 0.000 0.458 112 D N 1.493 121.900 120.400 0.012 0.000 2.360 112 D HA 0.185 4.825 4.640 -0.000 0.000 0.210 112 D C -0.077 176.229 176.300 0.011 0.000 1.047 112 D CA 0.322 54.333 54.000 0.018 0.000 0.854 112 D CB 0.304 41.110 40.800 0.010 0.000 0.936 112 D HN 0.429 nan 8.370 nan 0.000 0.514 113 K N 1.800 122.204 120.400 0.007 0.000 2.382 113 K HA 0.155 4.475 4.320 -0.000 0.000 0.275 113 K C -2.477 174.127 176.600 0.007 0.000 1.009 113 K CA -1.345 54.944 56.287 0.004 0.000 0.970 113 K CB 0.300 32.800 32.500 -0.000 0.000 0.934 113 K HN -0.130 nan 8.250 nan 0.000 0.479 114 P HA -0.044 nan 4.420 nan 0.000 0.264 114 P C -1.029 176.274 177.300 0.005 0.000 1.193 114 P CA 0.030 63.139 63.100 0.015 0.000 0.763 114 P CB 0.518 32.233 31.700 0.024 0.000 0.810 115 V N 5.446 125.371 119.914 0.019 0.000 2.376 115 V HA 0.249 4.369 4.120 -0.000 0.000 0.287 115 V C -0.110 176.003 176.094 0.031 0.000 1.015 115 V CA -0.498 61.803 62.300 0.001 0.000 0.834 115 V CB 1.957 33.807 31.823 0.045 0.000 1.001 115 V HN 0.192 nan 8.190 nan 0.000 0.428 116 V N 5.684 125.576 119.914 -0.036 0.000 2.407 116 V HA 0.489 4.609 4.120 -0.000 0.000 0.291 116 V C -0.457 175.595 176.094 -0.070 0.000 1.018 116 V CA -0.552 61.752 62.300 0.006 0.000 0.842 116 V CB 1.447 33.272 31.823 0.003 0.000 0.996 116 V HN 0.619 nan 8.190 nan 0.000 0.426 117 F N 3.773 123.687 119.950 -0.060 0.000 2.399 117 F HA 0.622 5.149 4.527 -0.000 0.000 0.342 117 F C 0.306 176.048 175.800 -0.096 0.000 1.106 117 F CA -0.006 57.943 58.000 -0.085 0.000 1.196 117 F CB 1.681 40.596 39.000 -0.142 0.000 1.163 117 F HN 0.309 nan 8.300 nan 0.000 0.547 118 V N 2.596 122.549 119.914 0.065 0.000 3.007 118 V HA 0.952 5.072 4.120 -0.000 0.000 0.311 118 V C -1.111 175.005 176.094 0.038 0.000 1.120 118 V CA -0.354 61.952 62.300 0.011 0.000 0.980 118 V CB 1.748 33.565 31.823 -0.010 0.000 1.033 118 V HN 1.015 nan 8.190 nan 0.000 0.429 119 A N 3.904 126.725 122.820 0.003 0.000 2.529 119 A HA 1.082 5.402 4.320 -0.000 0.000 0.296 119 A C -0.923 176.692 177.584 0.051 0.000 1.205 119 A CA -0.259 51.808 52.037 0.050 0.000 0.671 119 A CB 1.550 20.591 19.000 0.069 0.000 1.301 119 A HN 2.329 nan 8.150 nan 0.000 0.450 120 A N -0.709 122.163 122.820 0.087 0.000 2.488 120 A HA 0.598 4.918 4.320 -0.000 0.000 0.298 120 A C -0.042 177.607 177.584 0.109 0.000 1.044 120 A CA -0.423 51.665 52.037 0.085 0.000 0.693 120 A CB 0.969 20.003 19.000 0.056 0.000 1.272 120 A HN 0.696 nan 8.150 nan 0.000 0.402 121 M N 0.645 120.313 119.600 0.113 0.000 2.506 121 M HA 0.121 4.601 4.480 -0.000 0.000 0.260 121 M C 0.677 177.015 176.300 0.064 0.000 1.104 121 M CA 1.133 56.495 55.300 0.103 0.000 1.112 121 M CB -0.695 31.968 32.600 0.104 0.000 1.401 121 M HN 0.684 nan 8.290 nan 0.000 0.473 122 R N 0.687 121.219 120.500 0.054 0.000 2.637 122 R HA 0.405 4.745 4.340 -0.000 0.000 0.291 122 R C -2.333 173.987 176.300 0.034 0.000 0.963 122 R CA -1.749 54.373 56.100 0.037 0.000 0.901 122 R CB 1.248 31.566 30.300 0.030 0.000 1.160 122 R HN -0.047 nan 8.270 nan 0.000 0.457 123 P HA -0.054 nan 4.420 nan 0.000 0.269 123 P C -0.007 177.304 177.300 0.020 0.000 1.215 123 P CA 0.195 63.308 63.100 0.023 0.000 0.780 123 P CB 0.822 32.532 31.700 0.017 0.000 0.898 124 A N 2.797 125.628 122.820 0.018 0.000 2.024 124 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 124 A C 1.811 179.401 177.584 0.011 0.000 1.164 124 A CA 2.303 54.348 52.037 0.015 0.000 0.643 124 A CB -1.671 17.337 19.000 0.013 0.000 0.806 124 A HN 0.686 nan 8.150 nan 0.000 0.451 125 T N -3.081 111.479 114.554 0.010 0.000 3.107 125 T HA 0.568 4.918 4.350 -0.000 0.000 0.249 125 T C 0.729 175.434 174.700 0.008 0.000 1.096 125 T CA 0.392 62.497 62.100 0.008 0.000 1.012 125 T CB -0.315 68.557 68.868 0.007 0.000 0.977 125 T HN 0.578 nan 8.240 nan 0.000 0.527 126 A N 1.986 124.812 122.820 0.010 0.000 2.332 126 A HA 0.577 4.897 4.320 -0.000 0.000 0.258 126 A C 0.509 178.098 177.584 0.009 0.000 1.087 126 A CA -0.746 51.297 52.037 0.010 0.000 0.802 126 A CB 0.027 19.034 19.000 0.013 0.000 1.042 126 A HN 0.392 nan 8.150 nan 0.000 0.489 127 I N 1.198 121.772 120.570 0.008 0.000 2.618 127 I HA 0.024 4.194 4.170 -0.000 0.000 0.284 127 I C 0.931 177.053 176.117 0.009 0.000 1.146 127 I CA 1.061 62.365 61.300 0.007 0.000 1.425 127 I CB 0.010 38.013 38.000 0.006 0.000 1.383 127 I HN 0.833 nan 8.210 nan 0.000 0.562 128 S N 3.150 118.855 115.700 0.008 0.000 3.641 128 S HA -0.182 4.288 4.470 -0.000 0.000 0.346 128 S C 0.621 175.228 174.600 0.012 0.000 1.074 128 S CA 0.622 58.827 58.200 0.009 0.000 1.026 128 S CB -1.249 61.956 63.200 0.009 0.000 0.908 128 S HN 0.964 nan 8.310 nan 0.000 0.479 129 A N 1.421 124.249 122.820 0.013 0.000 2.540 129 A HA 0.324 4.644 4.320 -0.000 0.000 0.239 129 A C 1.307 178.901 177.584 0.017 0.000 1.061 129 A CA 0.421 52.467 52.037 0.016 0.000 0.758 129 A CB 0.248 19.257 19.000 0.015 0.000 0.991 129 A HN 0.582 nan 8.150 nan 0.000 0.502 130 D N 2.690 123.104 120.400 0.023 0.000 2.305 130 D HA -0.028 4.612 4.640 -0.000 0.000 0.206 130 D C 1.547 177.859 176.300 0.020 0.000 0.974 130 D CA 1.006 55.020 54.000 0.023 0.000 0.871 130 D CB -0.801 40.019 40.800 0.034 0.000 0.947 130 D HN 0.570 nan 8.370 nan 0.000 0.516 131 G N 2.160 110.974 108.800 0.023 0.000 2.513 131 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 131 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 131 G C -0.571 174.335 174.900 0.011 0.000 1.160 131 G CA 0.924 46.036 45.100 0.020 0.000 0.767 131 G HN 0.339 nan 8.290 nan 0.000 0.571 132 P HA -0.157 nan 4.420 nan 0.000 0.213 132 P C 2.038 179.338 177.300 0.000 0.000 1.170 132 P CA 1.547 64.650 63.100 0.004 0.000 0.902 132 P CB -0.122 31.580 31.700 0.004 0.000 0.789 133 M N -0.883 118.717 119.600 0.000 0.000 2.175 133 M HA -0.112 4.368 4.480 -0.000 0.000 0.264 133 M C 1.438 177.733 176.300 -0.008 0.000 1.063 133 M CA 1.766 57.063 55.300 -0.004 0.000 1.119 133 M CB -1.034 31.564 32.600 -0.004 0.000 1.377 133 M HN -0.209 nan 8.290 nan 0.000 0.415 134 N N 0.260 118.957 118.700 -0.005 0.000 2.120 134 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 134 N C 1.614 177.116 175.510 -0.013 0.000 1.024 134 N CA 1.513 54.557 53.050 -0.011 0.000 0.852 134 N CB -0.759 37.726 38.487 -0.003 0.000 1.003 134 N HN 0.359 nan 8.380 nan 0.000 0.424 135 L N 0.616 121.835 121.223 -0.008 0.000 2.056 135 L HA -0.001 4.339 4.340 -0.000 0.000 0.207 135 L C 1.988 178.851 176.870 -0.013 0.000 1.078 135 L CA 1.172 56.006 54.840 -0.010 0.000 0.749 135 L CB -0.829 41.227 42.059 -0.005 0.000 0.901 135 L HN 0.089 nan 8.230 nan 0.000 0.433 136 L N -0.274 120.943 121.223 -0.011 0.000 2.046 136 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 136 L C 2.380 179.240 176.870 -0.016 0.000 1.077 136 L CA 1.829 56.661 54.840 -0.012 0.000 0.747 136 L CB -0.698 41.355 42.059 -0.010 0.000 0.896 136 L HN 0.408 nan 8.230 nan 0.000 0.432 137 E N -0.670 119.518 120.200 -0.020 0.000 2.072 137 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 137 E C 2.187 178.772 176.600 -0.024 0.000 0.985 137 E CA 1.025 57.409 56.400 -0.026 0.000 0.801 137 E CB -0.295 29.384 29.700 -0.034 0.000 0.750 137 E HN 0.641 nan 8.360 nan 0.000 0.452 138 A N 0.932 123.739 122.820 -0.021 0.000 1.902 138 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 138 A C 2.486 180.061 177.584 -0.014 0.000 1.181 138 A CA 1.238 53.265 52.037 -0.017 0.000 0.623 138 A CB -0.655 18.332 19.000 -0.022 0.000 0.818 138 A HN 0.121 nan 8.150 nan 0.000 0.443 139 V N 0.086 119.990 119.914 -0.017 0.000 2.358 139 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 139 V C 2.642 178.731 176.094 -0.009 0.000 1.047 139 V CA 2.226 64.517 62.300 -0.014 0.000 1.035 139 V CB -0.839 30.976 31.823 -0.015 0.000 0.658 139 V HN 0.716 nan 8.190 nan 0.000 0.452 140 R N 0.080 120.573 120.500 -0.012 0.000 2.083 140 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 140 R C 2.189 178.489 176.300 -0.001 0.000 1.137 140 R CA 1.942 58.035 56.100 -0.012 0.000 0.951 140 R CB -0.405 29.881 30.300 -0.023 0.000 0.851 140 R HN 0.363 nan 8.270 nan 0.000 0.434 141 V N 1.168 121.083 119.914 0.003 0.000 2.295 141 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 141 V C 2.525 178.654 176.094 0.058 0.000 1.049 141 V CA 1.940 64.263 62.300 0.039 0.000 1.024 141 V CB -0.771 31.075 31.823 0.039 0.000 0.648 141 V HN 0.593 nan 8.190 nan 0.000 0.447 142 A N 0.337 123.174 122.820 0.028 0.000 1.972 142 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 142 A C 2.263 179.857 177.584 0.017 0.000 1.169 142 A CA 1.837 53.886 52.037 0.019 0.000 0.635 142 A CB -0.883 18.114 19.000 -0.005 0.000 0.810 142 A HN 0.565 nan 8.150 nan 0.000 0.446 143 G N -1.353 107.456 108.800 0.014 0.000 2.880 143 G HA2 0.063 4.023 3.960 -0.000 0.000 0.209 143 G HA3 0.063 4.023 3.960 -0.000 0.000 0.209 143 G C 0.266 175.177 174.900 0.018 0.000 1.157 143 G CA 0.311 45.418 45.100 0.010 0.000 0.779 143 G HN 0.436 nan 8.290 nan 0.000 0.539 144 D N 0.614 121.035 120.400 0.035 0.000 2.317 144 D HA 0.147 4.787 4.640 -0.000 0.000 0.252 144 D C 0.933 177.262 176.300 0.049 0.000 1.174 144 D CA -0.363 53.664 54.000 0.046 0.000 0.866 144 D CB 0.988 41.834 40.800 0.077 0.000 1.127 144 D HN -0.139 nan 8.370 nan 0.000 0.467 145 K N 2.771 123.189 120.400 0.030 0.000 2.280 145 K HA -0.157 4.163 4.320 -0.000 0.000 0.202 145 K C 1.445 178.054 176.600 0.014 0.000 1.047 145 K CA 0.693 56.990 56.287 0.017 0.000 0.942 145 K CB 0.122 32.627 32.500 0.009 0.000 0.739 145 K HN 0.430 nan 8.250 nan 0.000 0.457 146 Q N 0.187 120.010 119.800 0.040 0.000 2.436 146 Q HA 0.060 4.400 4.340 -0.000 0.000 0.209 146 Q C 1.288 177.256 176.000 -0.054 0.000 0.965 146 Q CA 0.746 56.565 55.803 0.027 0.000 0.910 146 Q CB 0.108 28.913 28.738 0.110 0.000 0.980 146 Q HN 0.080 nan 8.270 nan 0.000 0.491 147 S N -0.313 115.400 115.700 0.022 0.000 2.603 147 S HA 0.124 4.594 4.470 -0.000 0.000 0.220 147 S C 0.292 174.848 174.600 -0.074 0.000 0.967 147 S CA -0.044 58.140 58.200 -0.027 0.000 0.920 147 S CB 0.100 63.390 63.200 0.150 0.000 0.773 147 S HN 0.267 nan 8.310 nan 0.000 0.529 148 R N 0.712 121.177 120.500 -0.058 0.000 2.643 148 R HA 0.347 4.687 4.340 -0.000 0.000 0.270 148 R C 1.274 177.547 176.300 -0.045 0.000 1.061 148 R CA 0.606 56.684 56.100 -0.037 0.000 1.107 148 R CB 0.017 30.304 30.300 -0.021 0.000 0.999 148 R HN 0.264 nan 8.270 nan 0.000 0.460 149 G N 1.741 110.539 108.800 -0.004 0.000 2.225 149 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.267 149 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.267 149 G C 0.554 175.496 174.900 0.070 0.000 1.024 149 G CA 0.514 45.641 45.100 0.044 0.000 0.784 149 G HN 0.673 nan 8.290 nan 0.000 0.507 150 R N -0.220 120.271 120.500 -0.015 0.000 2.397 150 R HA 0.452 4.792 4.340 -0.000 0.000 0.241 150 R C 1.480 177.646 176.300 -0.224 0.000 0.914 150 R CA 0.450 56.510 56.100 -0.066 0.000 1.071 150 R CB 0.479 30.708 30.300 -0.119 0.000 1.116 150 R HN 1.445 nan 8.270 nan 0.000 0.524 151 G N 0.761 109.346 108.800 -0.359 0.000 2.757 151 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.638 151 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.638 151 G C -0.383 174.495 174.900 -0.036 0.000 1.344 151 G CA -0.820 43.947 45.100 -0.556 0.000 0.855 151 G HN -0.006 nan 8.290 nan 0.000 0.537 152 V N 1.120 121.177 119.914 0.238 0.000 2.715 152 V HA 0.505 4.625 4.120 -0.000 0.000 0.299 152 V C 1.109 177.272 176.094 0.115 0.000 1.054 152 V CA 0.736 63.158 62.300 0.204 0.000 1.077 152 V CB 1.112 33.100 31.823 0.276 0.000 0.972 152 V HN 0.693 nan 8.190 nan 0.000 0.484 153 M N 4.054 123.731 119.600 0.129 0.000 2.662 153 M HA 0.606 5.086 4.480 -0.000 0.000 0.310 153 M C -1.229 175.137 176.300 0.109 0.000 1.204 153 M CA -0.779 54.579 55.300 0.097 0.000 0.891 153 M CB 2.445 35.109 32.600 0.107 0.000 1.732 153 M HN 0.284 nan 8.290 nan 0.000 0.467 154 V N 2.556 122.498 119.914 0.047 0.000 2.376 154 V HA 0.422 4.542 4.120 -0.000 0.000 0.287 154 V C -0.723 175.345 176.094 -0.044 0.000 1.015 154 V CA -0.735 61.552 62.300 -0.021 0.000 0.834 154 V CB 1.692 33.429 31.823 -0.144 0.000 1.001 154 V HN 0.614 nan 8.190 nan 0.000 0.428 155 V N 6.798 126.685 119.914 -0.044 0.000 2.398 155 V HA 0.670 4.790 4.120 -0.000 0.000 0.286 155 V C -0.227 175.814 176.094 -0.088 0.000 1.026 155 V CA -0.453 61.815 62.300 -0.054 0.000 0.868 155 V CB 1.592 33.400 31.823 -0.026 0.000 0.982 155 V HN 0.781 nan 8.190 nan 0.000 0.443 156 I N 3.936 124.454 120.570 -0.087 0.000 2.746 156 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 156 I C -0.237 175.857 176.117 -0.038 0.000 1.600 156 I CA -0.382 60.882 61.300 -0.060 0.000 1.019 156 I CB 1.732 39.675 38.000 -0.094 0.000 1.426 156 I HN 0.697 nan 8.210 nan 0.000 0.460 157 N N 4.906 123.596 118.700 -0.015 0.000 2.725 157 N HA -0.199 4.541 4.740 -0.000 0.000 0.251 157 N C -0.068 175.395 175.510 -0.078 0.000 1.031 157 N CA 1.645 54.683 53.050 -0.020 0.000 0.720 157 N CB -0.779 37.721 38.487 0.022 0.000 0.930 157 N HN 0.853 nan 8.380 nan 0.000 0.543 158 D N -3.061 117.290 120.400 -0.082 0.000 3.046 158 D HA -0.233 4.407 4.640 -0.000 0.000 0.210 158 D C -0.342 175.848 176.300 -0.184 0.000 1.124 158 D CA 1.254 55.191 54.000 -0.105 0.000 0.986 158 D CB -0.541 40.206 40.800 -0.087 0.000 1.118 158 D HN 0.559 nan 8.370 nan 0.000 0.416 159 R N 0.055 120.405 120.500 -0.250 0.000 2.778 159 R HA 0.736 5.076 4.340 -0.000 0.000 0.277 159 R C 0.383 176.554 176.300 -0.215 0.000 0.977 159 R CA -0.744 55.097 56.100 -0.432 0.000 0.950 159 R CB 1.240 30.950 30.300 -0.983 0.000 1.165 159 R HN 0.062 nan 8.270 nan 0.000 0.474 160 I N 0.858 121.356 120.570 -0.120 0.000 2.420 160 I HA 0.377 4.547 4.170 -0.000 0.000 0.282 160 I C 0.418 176.657 176.117 0.205 0.000 1.019 160 I CA -0.641 60.686 61.300 0.044 0.000 1.130 160 I CB 2.064 40.100 38.000 0.061 0.000 1.262 160 I HN 0.562 nan 8.210 nan 0.000 0.454 161 G N 3.097 112.023 108.800 0.211 0.000 2.420 161 G HA2 0.428 4.388 3.960 -0.000 0.000 0.331 161 G HA3 0.428 4.388 3.960 -0.000 0.000 0.331 161 G C -0.654 174.324 174.900 0.130 0.000 1.168 161 G CA -0.421 44.838 45.100 0.265 0.000 0.936 161 G HN 0.470 nan 8.290 nan 0.000 0.479 162 S N 0.516 116.274 115.700 0.096 0.000 2.548 162 S HA 0.397 4.867 4.470 -0.000 0.000 0.277 162 S C 1.751 176.261 174.600 -0.150 0.000 1.315 162 S CA 0.221 58.387 58.200 -0.057 0.000 1.050 162 S CB 0.955 64.073 63.200 -0.138 0.000 0.918 162 S HN 1.126 nan 8.310 nan 0.000 0.497 163 A N 4.840 127.511 122.820 -0.248 0.000 1.986 163 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 163 A C 2.062 179.512 177.584 -0.224 0.000 1.171 163 A CA 1.971 53.881 52.037 -0.212 0.000 0.640 163 A CB -0.607 18.276 19.000 -0.195 0.000 0.811 163 A HN 0.882 nan 8.150 nan 0.000 0.451 164 R N -1.967 118.202 120.500 -0.551 0.000 2.189 164 R HA -0.058 4.282 4.340 -0.000 0.000 0.218 164 R C 1.112 177.067 176.300 -0.576 0.000 1.074 164 R CA 1.612 57.329 56.100 -0.639 0.000 0.991 164 R CB -0.427 29.492 30.300 -0.636 0.000 0.883 164 R HN 0.557 nan 8.270 nan 0.000 0.457 165 Y N -1.327 118.811 120.300 -0.269 0.000 2.607 165 Y HA 0.334 4.884 4.550 -0.000 0.000 0.276 165 Y C 0.571 176.354 175.900 -0.195 0.000 1.117 165 Y CA -1.475 56.469 58.100 -0.261 0.000 1.273 165 Y CB -0.376 37.992 38.460 -0.154 0.000 1.282 165 Y HN -0.085 nan 8.280 nan 0.000 0.514 166 I N 0.751 121.377 120.570 0.093 0.000 2.813 166 I HA 0.228 4.398 4.170 -0.000 0.000 0.287 166 I C 0.458 176.701 176.117 0.211 0.000 1.196 166 I CA 0.925 62.320 61.300 0.157 0.000 1.421 166 I CB 0.625 38.745 38.000 0.201 0.000 1.365 166 I HN 0.148 nan 8.210 nan 0.000 0.591 167 T N 6.041 120.740 114.554 0.241 0.000 2.885 167 T HA 0.262 4.612 4.350 -0.000 0.000 0.322 167 T C -1.091 173.614 174.700 0.008 0.000 1.387 167 T CA -0.973 61.248 62.100 0.201 0.000 1.041 167 T CB 0.746 69.672 68.868 0.096 0.000 1.287 167 T HN 0.651 nan 8.240 nan 0.000 0.491 168 K N 2.401 122.685 120.400 -0.193 0.000 2.338 168 K HA 0.300 4.620 4.320 -0.000 0.000 0.290 168 K C 1.342 177.766 176.600 -0.292 0.000 1.069 168 K CA 0.283 56.190 56.287 -0.633 0.000 0.941 168 K CB 0.326 32.492 32.500 -0.556 0.000 1.023 168 K HN 0.736 nan 8.250 nan 0.000 0.477 169 T N 0.523 114.922 114.554 -0.258 0.000 3.037 169 T HA 0.058 4.408 4.350 -0.000 0.000 0.251 169 T C 0.489 175.119 174.700 -0.117 0.000 1.079 169 T CA -0.133 61.886 62.100 -0.135 0.000 1.067 169 T CB 0.086 68.900 68.868 -0.089 0.000 0.948 169 T HN 0.415 nan 8.240 nan 0.000 0.496 170 N N 0.006 118.615 118.700 -0.151 0.000 2.258 170 N HA 0.564 5.304 4.740 -0.000 0.000 0.299 170 N C 0.941 176.386 175.510 -0.109 0.000 1.047 170 N CA 0.100 53.088 53.050 -0.102 0.000 0.814 170 N CB 2.183 40.625 38.487 -0.076 0.000 1.413 170 N HN 0.112 nan 8.380 nan 0.000 0.478 171 A N 1.971 124.748 122.820 -0.073 0.000 1.972 171 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 171 A C 1.137 178.695 177.584 -0.044 0.000 1.169 171 A CA 1.684 53.686 52.037 -0.059 0.000 0.635 171 A CB 0.024 18.998 19.000 -0.043 0.000 0.810 171 A HN 0.616 nan 8.150 nan 0.000 0.446 172 S N -1.637 114.041 115.700 -0.037 0.000 2.817 172 S HA 0.116 4.586 4.470 -0.000 0.000 0.262 172 S C 0.410 175.006 174.600 -0.007 0.000 1.051 172 S CA 0.185 58.375 58.200 -0.017 0.000 1.185 172 S CB 0.312 63.506 63.200 -0.011 0.000 1.152 172 S HN 0.731 nan 8.310 nan 0.000 0.653 173 T N 0.314 114.858 114.554 -0.015 0.000 2.913 173 T HA 0.557 4.907 4.350 -0.000 0.000 0.287 173 T C 1.282 175.995 174.700 0.023 0.000 1.008 173 T CA -0.716 61.384 62.100 0.001 0.000 1.067 173 T CB 0.729 69.595 68.868 -0.003 0.000 0.996 173 T HN 0.027 nan 8.240 nan 0.000 0.513 174 L N 0.797 122.043 121.223 0.038 0.000 2.141 174 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 174 L C 2.000 178.923 176.870 0.089 0.000 1.094 174 L CA 1.346 56.224 54.840 0.064 0.000 0.763 174 L CB -0.445 41.643 42.059 0.048 0.000 0.908 174 L HN 0.822 nan 8.230 nan 0.000 0.437 175 D N -1.960 118.480 120.400 0.066 0.000 2.370 175 D HA -0.086 4.554 4.640 -0.000 0.000 0.230 175 D C 1.630 177.979 176.300 0.082 0.000 1.143 175 D CA 0.294 54.346 54.000 0.088 0.000 0.834 175 D CB 0.076 40.916 40.800 0.066 0.000 0.944 175 D HN 0.022 nan 8.370 nan 0.000 0.504 176 T N -0.245 114.324 114.554 0.025 0.000 2.759 176 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 176 T C 0.306 174.892 174.700 -0.190 0.000 1.042 176 T CA 0.684 62.711 62.100 -0.122 0.000 1.140 176 T CB -0.468 68.244 68.868 -0.260 0.000 0.864 176 T HN 0.087 nan 8.240 nan 0.000 0.455 177 F N 2.728 122.733 119.950 0.091 0.000 2.466 177 F HA 0.481 5.007 4.527 -0.000 0.000 0.363 177 F C 0.931 176.857 175.800 0.210 0.000 1.109 177 F CA -0.266 57.809 58.000 0.125 0.000 1.161 177 F CB 0.439 39.515 39.000 0.127 0.000 1.117 177 F HN -0.020 nan 8.300 nan 0.000 0.539 178 R N 1.810 122.443 120.500 0.221 0.000 2.739 178 R HA 0.808 5.148 4.340 -0.000 0.000 0.271 178 R C -1.350 174.909 176.300 -0.067 0.000 1.010 178 R CA -1.315 54.821 56.100 0.060 0.000 0.897 178 R CB 1.983 32.291 30.300 0.012 0.000 1.236 178 R HN 0.491 nan 8.270 nan 0.000 0.466 179 A N 1.680 124.346 122.820 -0.257 0.000 2.893 179 A HA 0.262 4.582 4.320 -0.000 0.000 0.333 179 A C 0.059 177.490 177.584 -0.254 0.000 1.152 179 A CA -0.722 51.191 52.037 -0.208 0.000 0.782 179 A CB 0.059 18.951 19.000 -0.180 0.000 1.108 179 A HN 0.765 nan 8.150 nan 0.000 0.469 180 N N 1.045 119.636 118.700 -0.181 0.000 2.049 180 N HA -0.197 4.543 4.740 -0.000 0.000 0.198 180 N C 1.055 176.467 175.510 -0.163 0.000 1.030 180 N CA 1.898 54.856 53.050 -0.154 0.000 0.870 180 N CB 0.184 38.608 38.487 -0.106 0.000 1.045 180 N HN 0.709 nan 8.380 nan 0.000 0.434 181 E N 0.455 120.547 120.200 -0.180 0.000 2.318 181 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 181 E C 1.019 177.473 176.600 -0.243 0.000 0.998 181 E CA 0.562 56.851 56.400 -0.185 0.000 0.859 181 E CB 0.101 29.695 29.700 -0.176 0.000 0.812 181 E HN 0.475 nan 8.360 nan 0.000 0.492 182 E N -0.105 119.896 120.200 -0.331 0.000 2.460 182 E HA 0.237 4.587 4.350 -0.000 0.000 0.200 182 E C 0.835 177.295 176.600 -0.233 0.000 1.011 182 E CA 0.454 56.612 56.400 -0.402 0.000 0.912 182 E CB 0.649 29.817 29.700 -0.886 0.000 0.953 182 E HN 0.210 nan 8.360 nan 0.000 0.494 183 G N 0.341 108.988 108.800 -0.255 0.000 2.752 183 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.234 183 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.234 183 G C -0.837 173.898 174.900 -0.275 0.000 1.367 183 G CA -0.388 44.547 45.100 -0.274 0.000 0.879 183 G HN 0.129 nan 8.290 nan 0.000 0.563 184 Y N -0.639 119.699 120.300 0.063 0.000 2.419 184 Y HA 0.586 5.136 4.550 0.000 0.000 0.328 184 Y C 1.760 177.731 175.900 0.117 0.000 1.162 184 Y CA -0.764 57.389 58.100 0.089 0.000 1.174 184 Y CB 1.272 39.773 38.460 0.068 0.000 1.228 184 Y HN 0.403 nan 8.280 nan 0.000 0.473 185 L N 1.242 122.657 121.223 0.320 0.000 2.141 185 L HA 0.079 4.419 4.340 -0.000 0.000 0.209 185 L C 1.042 178.112 176.870 0.333 0.000 1.094 185 L CA 1.280 56.298 54.840 0.296 0.000 0.763 185 L CB -0.357 41.878 42.059 0.292 0.000 0.908 185 L HN 0.872 nan 8.230 nan 0.000 0.437 186 G N -1.294 107.652 108.800 0.243 0.000 2.488 186 G HA2 0.483 4.443 3.960 -0.000 0.000 0.301 186 G HA3 0.483 4.443 3.960 -0.000 0.000 0.301 186 G C -1.741 173.151 174.900 -0.013 0.000 1.339 186 G CA 0.106 45.256 45.100 0.083 0.000 0.803 186 G HN -0.118 nan 8.290 nan 0.000 0.482 187 V N -2.641 117.238 119.914 -0.058 0.000 3.159 187 V HA 0.887 5.007 4.120 -0.000 0.000 0.308 187 V C -1.193 174.884 176.094 -0.029 0.000 1.190 187 V CA -1.285 60.966 62.300 -0.082 0.000 1.037 187 V CB 1.844 33.620 31.823 -0.078 0.000 1.060 187 V HN 0.778 nan 8.190 nan 0.000 0.437 188 I N 3.777 124.323 120.570 -0.039 0.000 2.411 188 I HA 0.631 4.801 4.170 -0.000 0.000 0.284 188 I C -0.712 175.426 176.117 0.036 0.000 1.012 188 I CA -0.207 61.095 61.300 0.003 0.000 1.119 188 I CB 1.540 39.512 38.000 -0.048 0.000 1.261 188 I HN 0.424 nan 8.210 nan 0.000 0.448 189 I N 4.752 125.403 120.570 0.135 0.000 2.533 189 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 189 I C 0.956 177.153 176.117 0.133 0.000 1.056 189 I CA -0.650 60.706 61.300 0.093 0.000 1.057 189 I CB 1.463 39.476 38.000 0.022 0.000 1.240 189 I HN 0.778 nan 8.210 nan 0.000 0.423 190 G N 5.966 114.804 108.800 0.062 0.000 2.305 190 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.287 190 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.287 190 G C 0.568 175.491 174.900 0.039 0.000 1.036 190 G CA 0.533 45.665 45.100 0.053 0.000 0.887 190 G HN 0.822 nan 8.290 nan 0.000 0.505 191 N N -2.014 116.698 118.700 0.021 0.000 2.741 191 N HA -0.198 4.542 4.740 -0.000 0.000 0.251 191 N C 0.401 175.893 175.510 -0.029 0.000 1.112 191 N CA 1.999 55.046 53.050 -0.005 0.000 0.750 191 N CB -0.628 37.855 38.487 -0.007 0.000 1.119 191 N HN 1.104 nan 8.380 nan 0.000 0.561 192 R N 0.495 120.979 120.500 -0.027 0.000 2.686 192 R HA 0.601 4.941 4.340 -0.000 0.000 0.286 192 R C -0.549 175.619 176.300 -0.220 0.000 0.969 192 R CA -0.582 55.426 56.100 -0.153 0.000 0.898 192 R CB 1.203 31.369 30.300 -0.223 0.000 1.183 192 R HN 0.056 nan 8.270 nan 0.000 0.456 193 I N 4.022 124.401 120.570 -0.317 0.000 2.396 193 I HA 0.229 4.399 4.170 -0.000 0.000 0.292 193 I C -0.910 174.910 176.117 -0.495 0.000 0.999 193 I CA -0.586 60.513 61.300 -0.335 0.000 1.310 193 I CB 1.024 38.819 38.000 -0.341 0.000 1.404 193 I HN 0.595 nan 8.210 nan 0.000 0.496 194 Y N 5.630 125.785 120.300 -0.242 0.000 2.447 194 Y HA 0.359 4.909 4.550 0.000 0.000 0.325 194 Y C -0.662 175.140 175.900 -0.164 0.000 0.976 194 Y CA -0.670 57.350 58.100 -0.132 0.000 1.280 194 Y CB 0.672 39.090 38.460 -0.069 0.000 1.104 194 Y HN 0.338 nan 8.280 nan 0.000 0.486 195 Y N 2.776 123.149 120.300 0.121 0.000 2.359 195 Y HA 0.142 4.693 4.550 0.001 0.000 0.334 195 Y C 1.135 177.102 175.900 0.112 0.000 1.058 195 Y CA -0.100 58.061 58.100 0.101 0.000 1.244 195 Y CB 1.162 39.659 38.460 0.061 0.000 1.187 195 Y HN 0.655 nan 8.280 nan 0.000 0.510 196 Q N 1.414 121.388 119.800 0.291 0.000 2.462 196 Q HA 0.187 4.527 4.340 -0.000 0.000 0.224 196 Q C -0.177 175.926 176.000 0.171 0.000 0.911 196 Q CA 0.377 56.299 55.803 0.198 0.000 0.925 196 Q CB 0.674 29.512 28.738 0.167 0.000 1.063 196 Q HN 0.568 nan 8.270 nan 0.000 0.572 197 N N 0.244 119.060 118.700 0.193 0.000 2.571 197 N HA 0.438 5.178 4.740 -0.000 0.000 0.273 197 N C -1.236 174.356 175.510 0.137 0.000 1.340 197 N CA -0.524 52.616 53.050 0.149 0.000 0.789 197 N CB 1.947 40.522 38.487 0.147 0.000 1.514 197 N HN -0.078 nan 8.380 nan 0.000 0.499 198 R N 0.701 121.267 120.500 0.110 0.000 2.502 198 R HA 0.426 4.766 4.340 -0.000 0.000 0.300 198 R C -0.304 176.076 176.300 0.133 0.000 0.984 198 R CA -0.696 55.460 56.100 0.093 0.000 0.882 198 R CB 2.220 32.556 30.300 0.059 0.000 1.180 198 R HN 0.570 nan 8.270 nan 0.000 0.444 199 I N 2.240 122.904 120.570 0.156 0.000 2.710 199 I HA -0.077 4.093 4.170 -0.000 0.000 0.286 199 I C 0.063 176.284 176.117 0.173 0.000 1.181 199 I CA 0.562 61.977 61.300 0.191 0.000 1.430 199 I CB 0.530 38.591 38.000 0.102 0.000 1.367 199 I HN 0.580 nan 8.210 nan 0.000 0.577 200 D N 8.088 128.593 120.400 0.175 0.000 3.110 200 D HA 0.235 4.875 4.640 -0.000 0.000 0.254 200 D C -0.872 175.486 176.300 0.096 0.000 1.283 200 D CA 0.032 54.100 54.000 0.112 0.000 0.944 200 D CB 0.040 40.900 40.800 0.099 0.000 1.066 200 D HN 0.317 nan 8.370 nan 0.000 0.496 201 K N 0.261 120.711 120.400 0.084 0.000 2.512 201 K HA 0.391 4.711 4.320 -0.000 0.000 0.263 201 K C -0.325 176.221 176.600 -0.089 0.000 0.966 201 K CA -0.837 55.467 56.287 0.029 0.000 0.851 201 K CB 1.656 34.216 32.500 0.101 0.000 1.395 201 K HN 0.069 nan 8.250 nan 0.000 0.440 202 L N 2.421 123.461 121.223 -0.304 0.000 2.397 202 L HA 0.311 4.651 4.340 -0.000 0.000 0.271 202 L C 0.119 176.790 176.870 -0.330 0.000 1.148 202 L CA 0.037 54.566 54.840 -0.519 0.000 0.825 202 L CB 0.078 41.584 42.059 -0.922 0.000 1.117 202 L HN 0.764 nan 8.230 nan 0.000 0.456 203 H N -0.943 117.994 119.070 -0.222 0.000 2.950 203 H HA 0.380 4.936 4.556 0.000 0.000 0.307 203 H C 0.227 175.427 175.328 -0.214 0.000 1.403 203 H CA -0.590 55.278 56.048 -0.300 0.000 1.145 203 H CB 0.336 29.648 29.762 -0.750 0.000 1.844 203 H HN 0.658 nan 8.280 nan 0.000 0.515 204 T N -1.984 112.572 114.554 0.003 0.000 12.544 204 T HA -0.410 3.940 4.350 -0.000 0.000 0.384 204 T C 1.819 176.512 174.700 -0.011 0.000 1.479 204 T CA 3.984 66.098 62.100 0.024 0.000 2.168 204 T CB -2.487 66.445 68.868 0.108 0.000 2.571 204 T HN 1.638 nan 8.240 nan 0.000 0.480 205 T N -0.927 113.620 114.554 -0.012 0.000 3.025 205 T HA 0.035 4.385 4.350 -0.000 0.000 0.270 205 T C 1.758 176.413 174.700 -0.075 0.000 1.126 205 T CA 1.645 63.721 62.100 -0.039 0.000 1.105 205 T CB -0.304 68.545 68.868 -0.031 0.000 0.884 205 T HN 0.669 nan 8.240 nan 0.000 0.522 206 R N 0.622 121.048 120.500 -0.123 0.000 2.397 206 R HA 0.413 4.753 4.340 -0.000 0.000 0.241 206 R C 0.597 176.836 176.300 -0.102 0.000 0.914 206 R CA -0.064 55.948 56.100 -0.147 0.000 1.071 206 R CB 0.371 30.522 30.300 -0.249 0.000 1.116 206 R HN 0.356 nan 8.270 nan 0.000 0.524 207 S N -0.570 115.107 115.700 -0.038 0.000 2.586 207 S HA 0.165 4.635 4.470 -0.000 0.000 0.274 207 S C 1.145 175.679 174.600 -0.110 0.000 1.281 207 S CA -0.527 57.709 58.200 0.060 0.000 1.035 207 S CB 1.285 64.567 63.200 0.136 0.000 0.962 207 S HN 0.134 nan 8.310 nan 0.000 0.512 208 V N 2.313 122.028 119.914 -0.332 0.000 3.647 208 V HA 0.447 4.567 4.120 -0.000 0.000 0.279 208 V C 0.028 175.817 176.094 -0.510 0.000 1.314 208 V CA 0.143 62.197 62.300 -0.410 0.000 1.125 208 V CB -1.035 30.526 31.823 -0.436 0.000 0.907 208 V HN 0.693 nan 8.190 nan 0.000 0.434 209 F N 2.539 122.335 119.950 -0.257 0.000 2.679 209 F HA 0.404 4.931 4.527 -0.000 0.000 0.351 209 F C 0.729 176.409 175.800 -0.201 0.000 1.279 209 F CA -0.927 56.894 58.000 -0.298 0.000 1.227 209 F CB -0.753 37.972 39.000 -0.459 0.000 1.623 209 F HN 0.107 nan 8.300 nan 0.000 0.666 210 D N 2.025 122.415 120.400 -0.017 0.000 2.343 210 D HA 0.143 4.783 4.640 -0.000 0.000 0.255 210 D C 0.681 176.991 176.300 0.016 0.000 1.187 210 D CA 0.151 54.147 54.000 -0.008 0.000 0.875 210 D CB 1.497 42.287 40.800 -0.017 0.000 1.136 210 D HN 0.310 nan 8.370 nan 0.000 0.469 211 V N 1.717 121.646 119.914 0.025 0.000 3.176 211 V HA 0.360 4.480 4.120 -0.000 0.000 0.332 211 V C 0.787 176.919 176.094 0.064 0.000 1.414 211 V CA -0.647 61.685 62.300 0.054 0.000 1.133 211 V CB -0.494 31.381 31.823 0.087 0.000 1.088 211 V HN 0.276 nan 8.190 nan 0.000 0.473 212 R N 1.429 121.956 120.500 0.045 0.000 2.585 212 R HA 0.428 4.768 4.340 -0.000 0.000 0.275 212 R C 1.569 177.895 176.300 0.043 0.000 1.018 212 R CA 1.099 57.225 56.100 0.043 0.000 1.072 212 R CB 0.360 30.678 30.300 0.029 0.000 0.953 212 R HN 0.714 nan 8.270 nan 0.000 0.419 213 G N 2.164 110.991 108.800 0.045 0.000 2.304 213 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.252 213 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.252 213 G C 0.339 175.266 174.900 0.045 0.000 1.014 213 G CA -0.112 45.012 45.100 0.041 0.000 0.619 213 G HN 0.438 nan 8.290 nan 0.000 0.525 214 L N 1.103 122.359 121.223 0.056 0.000 2.483 214 L HA 0.419 4.759 4.340 -0.000 0.000 0.275 214 L C 1.896 178.802 176.870 0.060 0.000 1.220 214 L CA 1.058 55.935 54.840 0.060 0.000 0.833 214 L CB 0.822 42.927 42.059 0.077 0.000 1.102 214 L HN 0.446 nan 8.230 nan 0.000 0.490 215 T N -3.732 110.852 114.554 0.051 0.000 3.016 215 T HA 0.193 4.543 4.350 -0.000 0.000 0.271 215 T C 0.261 174.985 174.700 0.039 0.000 0.968 215 T CA 0.204 62.329 62.100 0.043 0.000 0.891 215 T CB 0.327 69.215 68.868 0.033 0.000 1.149 215 T HN 0.660 nan 8.240 nan 0.000 0.524 216 S N 0.347 116.076 115.700 0.047 0.000 2.588 216 S HA 0.772 5.242 4.470 -0.000 0.000 0.269 216 S C -1.751 172.885 174.600 0.061 0.000 1.157 216 S CA -1.065 57.161 58.200 0.045 0.000 0.824 216 S CB 1.382 64.604 63.200 0.036 0.000 1.126 216 S HN 0.282 nan 8.310 nan 0.000 0.464 217 L N 0.478 121.738 121.223 0.061 0.000 2.333 217 L HA 0.673 5.013 4.340 -0.000 0.000 0.263 217 L C -2.578 174.329 176.870 0.062 0.000 1.014 217 L CA -2.450 52.435 54.840 0.075 0.000 0.820 217 L CB 1.653 43.777 42.059 0.108 0.000 1.352 217 L HN 0.499 nan 8.230 nan 0.000 0.421 218 P HA 0.089 nan 4.420 nan 0.000 0.267 218 P C -1.123 176.212 177.300 0.059 0.000 1.200 218 P CA -0.156 62.978 63.100 0.058 0.000 0.772 218 P CB 0.379 32.116 31.700 0.061 0.000 0.855 219 K N 1.282 121.715 120.400 0.056 0.000 2.276 219 K HA 0.421 4.741 4.320 -0.000 0.000 0.283 219 K C -0.833 175.801 176.600 0.057 0.000 1.044 219 K CA -0.458 55.861 56.287 0.054 0.000 0.944 219 K CB 0.727 33.260 32.500 0.054 0.000 1.012 219 K HN 0.151 nan 8.250 nan 0.000 0.472 220 V N 3.475 123.423 119.914 0.056 0.000 2.623 220 V HA 0.183 4.303 4.120 -0.000 0.000 0.304 220 V C -0.794 175.329 176.094 0.049 0.000 1.054 220 V CA -0.996 61.340 62.300 0.060 0.000 0.882 220 V CB 1.981 33.850 31.823 0.076 0.000 1.002 220 V HN 0.728 nan 8.190 nan 0.000 0.424 221 D N 3.134 123.557 120.400 0.039 0.000 2.326 221 D HA 0.668 5.308 4.640 -0.000 0.000 0.251 221 D C -0.509 175.808 176.300 0.029 0.000 1.023 221 D CA -0.219 53.794 54.000 0.021 0.000 0.966 221 D CB 2.244 43.040 40.800 -0.007 0.000 1.156 221 D HN 0.354 nan 8.370 nan 0.000 0.494 222 I N 1.372 121.958 120.570 0.026 0.000 2.418 222 I HA 0.276 4.446 4.170 -0.000 0.000 0.287 222 I C -0.676 175.465 176.117 0.039 0.000 1.008 222 I CA -0.581 60.748 61.300 0.049 0.000 1.104 222 I CB 1.266 39.307 38.000 0.067 0.000 1.264 222 I HN 0.008 nan 8.210 nan 0.000 0.438 223 L N 6.112 127.360 121.223 0.042 0.000 2.322 223 L HA 0.447 4.787 4.340 -0.000 0.000 0.281 223 L C -0.680 176.301 176.870 0.184 0.000 1.014 223 L CA -0.853 54.008 54.840 0.035 0.000 0.815 223 L CB 1.625 43.558 42.059 -0.210 0.000 1.247 223 L HN 0.433 nan 8.230 nan 0.000 0.421 224 Y N 1.149 121.504 120.300 0.092 0.000 2.301 224 Y HA 0.496 5.046 4.550 -0.000 0.000 0.328 224 Y C 0.661 176.742 175.900 0.302 0.000 1.242 224 Y CA -0.146 58.035 58.100 0.136 0.000 1.323 224 Y CB 1.675 40.203 38.460 0.113 0.000 1.266 224 Y HN 0.520 nan 8.280 nan 0.000 0.527 225 G N 3.908 112.603 108.800 -0.175 0.000 2.416 225 G HA2 0.543 4.503 3.960 -0.000 0.000 0.324 225 G HA3 0.543 4.503 3.960 -0.000 0.000 0.324 225 G C -2.142 172.853 174.900 0.158 0.000 1.194 225 G CA -0.431 44.682 45.100 0.021 0.000 0.922 225 G HN 0.688 nan 8.290 nan 0.000 0.467 226 Y N -1.536 118.804 120.300 0.067 0.000 2.779 226 Y HA 0.506 5.056 4.550 0.000 0.000 0.340 226 Y C -0.337 175.616 175.900 0.087 0.000 1.252 226 Y CA -1.630 56.521 58.100 0.085 0.000 1.072 226 Y CB 0.506 39.074 38.460 0.180 0.000 1.343 226 Y HN 0.495 nan 8.280 nan 0.000 0.450 227 Q N 1.824 121.730 119.800 0.178 0.000 2.286 227 Q HA 0.107 4.447 4.340 -0.000 0.000 0.290 227 Q C -0.554 175.464 176.000 0.030 0.000 1.049 227 Q CA 1.466 57.315 55.803 0.077 0.000 0.923 227 Q CB 0.062 28.868 28.738 0.113 0.000 1.183 227 Q HN 0.766 nan 8.270 nan 0.000 0.383 228 D N 0.786 121.160 120.400 -0.043 0.000 3.076 228 D HA -0.143 4.497 4.640 -0.000 0.000 0.218 228 D C -0.713 175.479 176.300 -0.179 0.000 1.156 228 D CA 1.191 55.166 54.000 -0.040 0.000 0.921 228 D CB -0.896 39.944 40.800 0.067 0.000 1.113 228 D HN 0.760 nan 8.370 nan 0.000 0.418 229 D N 0.925 121.028 120.400 -0.494 0.000 2.487 229 D HA 0.117 4.757 4.640 -0.000 0.000 0.243 229 D C -2.094 174.068 176.300 -0.229 0.000 1.154 229 D CA -0.713 52.853 54.000 -0.723 0.000 0.876 229 D CB 0.307 40.653 40.800 -0.758 0.000 1.161 229 D HN 0.132 nan 8.370 nan 0.000 0.478 230 P HA 0.082 nan 4.420 nan 0.000 0.279 230 P C 0.303 177.582 177.300 -0.035 0.000 1.239 230 P CA -0.346 62.729 63.100 -0.042 0.000 0.789 230 P CB 1.472 33.149 31.700 -0.039 0.000 0.933 231 E N 2.304 122.538 120.200 0.056 0.000 2.216 231 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 231 E C 1.493 178.192 176.600 0.165 0.000 0.988 231 E CA 0.688 57.148 56.400 0.099 0.000 0.834 231 E CB -0.333 29.384 29.700 0.029 0.000 0.772 231 E HN 0.562 nan 8.360 nan 0.000 0.479 232 Y N -0.412 119.967 120.300 0.131 0.000 2.315 232 Y HA -0.167 4.383 4.550 -0.000 0.000 0.288 232 Y C 1.753 177.723 175.900 0.117 0.000 1.154 232 Y CA 0.478 58.644 58.100 0.111 0.000 1.229 232 Y CB -0.381 38.125 38.460 0.077 0.000 0.980 232 Y HN -0.005 nan 8.280 nan 0.000 0.540 233 L N -0.240 120.723 121.223 -0.433 0.000 2.083 233 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 233 L C 2.188 178.974 176.870 -0.139 0.000 1.083 233 L CA 1.791 56.442 54.840 -0.315 0.000 0.752 233 L CB -1.595 40.205 42.059 -0.431 0.000 0.899 233 L HN 0.345 nan 8.230 nan 0.000 0.433 234 Y N 0.380 120.638 120.300 -0.070 0.000 2.200 234 Y HA -0.208 4.342 4.550 0.000 0.000 0.290 234 Y C 2.532 178.445 175.900 0.022 0.000 1.137 234 Y CA 1.127 59.213 58.100 -0.023 0.000 1.163 234 Y CB -0.497 37.937 38.460 -0.045 0.000 0.988 234 Y HN 0.229 nan 8.280 nan 0.000 0.518 235 D N -0.125 120.402 120.400 0.211 0.000 2.104 235 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 235 D C 2.294 178.693 176.300 0.165 0.000 0.994 235 D CA 1.552 55.652 54.000 0.167 0.000 0.830 235 D CB -0.631 40.272 40.800 0.171 0.000 0.959 235 D HN 0.329 nan 8.370 nan 0.000 0.452 236 A N 1.103 124.028 122.820 0.175 0.000 1.865 236 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 236 A C 2.341 180.036 177.584 0.186 0.000 1.191 236 A CA 2.648 54.801 52.037 0.193 0.000 0.623 236 A CB -0.915 18.172 19.000 0.145 0.000 0.826 236 A HN 0.249 nan 8.150 nan 0.000 0.444 237 A N -0.072 122.797 122.820 0.081 0.000 1.877 237 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 237 A C 2.148 179.804 177.584 0.120 0.000 1.186 237 A CA 1.616 53.691 52.037 0.063 0.000 0.620 237 A CB -0.698 18.298 19.000 -0.006 0.000 0.822 237 A HN 0.512 nan 8.150 nan 0.000 0.443 238 I N -0.481 120.158 120.570 0.115 0.000 2.163 238 I HA -0.342 3.828 4.170 -0.000 0.000 0.243 238 I C 2.691 178.870 176.117 0.104 0.000 1.085 238 I CA 1.736 63.098 61.300 0.104 0.000 1.347 238 I CB -0.512 37.547 38.000 0.098 0.000 1.044 238 I HN 0.447 nan 8.210 nan 0.000 0.408 239 Q N -0.416 119.460 119.800 0.127 0.000 2.364 239 Q HA -0.197 4.143 4.340 -0.000 0.000 0.209 239 Q C 1.171 177.180 176.000 0.015 0.000 0.977 239 Q CA 1.071 56.922 55.803 0.079 0.000 0.885 239 Q CB -0.103 28.692 28.738 0.094 0.000 0.941 239 Q HN 0.609 nan 8.270 nan 0.000 0.464 240 H N -1.390 117.702 119.070 0.037 0.000 2.517 240 H HA 0.213 4.769 4.556 0.000 0.000 0.282 240 H C 0.836 176.182 175.328 0.030 0.000 1.023 240 H CA 0.540 56.607 56.048 0.032 0.000 1.169 240 H CB 0.647 30.427 29.762 0.031 0.000 1.454 240 H HN 0.362 nan 8.280 nan 0.000 0.556 241 G N 0.673 109.531 108.800 0.098 0.000 2.136 241 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.242 241 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.242 241 G C 0.477 175.421 174.900 0.074 0.000 0.989 241 G CA 0.257 45.398 45.100 0.070 0.000 0.682 241 G HN 0.489 nan 8.290 nan 0.000 0.522 242 V N -2.420 117.544 119.914 0.084 0.000 2.872 242 V HA 0.638 4.758 4.120 -0.000 0.000 0.307 242 V C 1.383 177.513 176.094 0.061 0.000 1.072 242 V CA 0.853 63.194 62.300 0.069 0.000 1.148 242 V CB 1.205 33.066 31.823 0.062 0.000 0.954 242 V HN 0.097 nan 8.190 nan 0.000 0.490 243 K N 2.221 122.656 120.400 0.058 0.000 2.352 243 K HA 0.424 4.744 4.320 -0.000 0.000 0.194 243 K C 0.545 177.180 176.600 0.058 0.000 1.038 243 K CA 0.911 57.231 56.287 0.056 0.000 1.023 243 K CB 0.434 32.969 32.500 0.057 0.000 0.840 243 K HN 1.150 nan 8.250 nan 0.000 0.519 244 G N -0.406 108.431 108.800 0.061 0.000 2.704 244 G HA2 0.591 4.551 3.960 -0.000 0.000 0.293 244 G HA3 0.591 4.551 3.960 -0.000 0.000 0.293 244 G C -1.557 173.380 174.900 0.060 0.000 1.421 244 G CA -0.649 44.488 45.100 0.061 0.000 0.870 244 G HN -0.003 nan 8.290 nan 0.000 0.492 245 I N 1.018 121.625 120.570 0.061 0.000 2.478 245 I HA 0.326 4.496 4.170 -0.000 0.000 0.287 245 I C -0.472 175.694 176.117 0.081 0.000 1.042 245 I CA -1.019 60.317 61.300 0.061 0.000 1.067 245 I CB 2.329 40.365 38.000 0.061 0.000 1.233 245 I HN 0.131 nan 8.210 nan 0.000 0.431 246 V N 6.434 126.402 119.914 0.089 0.000 2.407 246 V HA 0.188 4.308 4.120 -0.000 0.000 0.278 246 V C -0.804 175.382 176.094 0.154 0.000 1.037 246 V CA -0.510 61.857 62.300 0.111 0.000 0.900 246 V CB 1.342 33.232 31.823 0.112 0.000 0.983 246 V HN 0.474 nan 8.190 nan 0.000 0.459 247 Y N 4.784 125.095 120.300 0.018 0.000 2.369 247 Y HA 0.633 5.183 4.550 0.000 0.000 0.337 247 Y C 0.412 176.308 175.900 -0.007 0.000 0.961 247 Y CA -1.417 56.693 58.100 0.015 0.000 1.186 247 Y CB 1.134 39.621 38.460 0.046 0.000 1.139 247 Y HN 0.653 nan 8.280 nan 0.000 0.494 248 A N 6.005 128.610 122.820 -0.359 0.000 3.056 248 A HA 0.491 4.811 4.320 -0.000 0.000 0.274 248 A C 0.857 177.895 177.584 -0.909 0.000 1.661 248 A CA 0.174 51.940 52.037 -0.451 0.000 1.363 248 A CB -1.245 17.622 19.000 -0.222 0.000 1.139 248 A HN 0.989 nan 8.150 nan 0.000 0.598 249 G N 0.725 108.823 108.800 -1.170 0.000 2.634 249 G HA2 0.425 4.385 3.960 -0.000 0.000 0.255 249 G HA3 0.425 4.385 3.960 -0.000 0.000 0.255 249 G C 0.220 174.827 174.900 -0.489 0.000 1.205 249 G CA -0.695 43.699 45.100 -1.176 0.000 0.884 249 G HN 0.601 nan 8.290 nan 0.000 0.549 250 M N 1.339 120.789 119.600 -0.250 0.000 2.200 250 M HA 0.352 4.832 4.480 -0.000 0.000 0.355 250 M C 1.340 177.596 176.300 -0.074 0.000 1.283 250 M CA 1.117 56.345 55.300 -0.120 0.000 1.124 250 M CB 0.674 33.260 32.600 -0.024 0.000 1.625 250 M HN 1.069 nan 8.290 nan 0.000 0.463 251 G N 2.454 111.214 108.800 -0.068 0.000 2.614 251 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.303 251 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.303 251 G C 0.211 175.085 174.900 -0.042 0.000 1.270 251 G CA 0.072 45.148 45.100 -0.041 0.000 0.988 251 G HN 1.084 nan 8.290 nan 0.000 0.551 252 A N 0.781 123.593 122.820 -0.015 0.000 3.029 252 A HA 0.612 4.932 4.320 -0.000 0.000 0.251 252 A C 2.010 179.605 177.584 0.018 0.000 1.749 252 A CA 1.430 53.466 52.037 -0.002 0.000 1.386 252 A CB -1.413 17.592 19.000 0.008 0.000 1.043 252 A HN 2.826 nan 8.150 nan 0.000 0.638 253 G N 0.172 108.975 108.800 0.005 0.000 2.198 253 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 253 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 253 G C 0.379 175.393 174.900 0.191 0.000 1.025 253 G CA 0.399 45.551 45.100 0.087 0.000 0.769 253 G HN 0.809 nan 8.290 nan 0.000 0.507 254 S N -1.048 114.725 115.700 0.121 0.000 2.560 254 S HA 0.455 4.925 4.470 -0.000 0.000 0.284 254 S C 0.550 175.268 174.600 0.198 0.000 1.327 254 S CA 0.092 58.358 58.200 0.111 0.000 1.055 254 S CB 1.966 65.198 63.200 0.054 0.000 0.868 254 S HN 0.820 nan 8.310 nan 0.000 0.506 255 V N 2.792 122.756 119.914 0.082 0.000 2.540 255 V HA 0.484 4.604 4.120 -0.000 0.000 0.302 255 V C 0.421 176.490 176.094 -0.043 0.000 1.035 255 V CA -0.955 61.341 62.300 -0.007 0.000 0.873 255 V CB 1.768 33.486 31.823 -0.175 0.000 0.992 255 V HN 1.000 nan 8.190 nan 0.000 0.428 256 S N 3.134 118.804 115.700 -0.051 0.000 2.634 256 S HA 0.281 4.751 4.470 -0.000 0.000 0.261 256 S C 1.448 175.987 174.600 -0.102 0.000 1.271 256 S CA 0.052 58.215 58.200 -0.062 0.000 0.985 256 S CB 1.382 64.545 63.200 -0.060 0.000 0.968 256 S HN 1.226 nan 8.310 nan 0.000 0.568 257 V N -0.751 119.113 119.914 -0.083 0.000 2.407 257 V HA -0.102 4.018 4.120 -0.000 0.000 0.248 257 V C 2.507 178.526 176.094 -0.126 0.000 1.055 257 V CA 1.668 63.913 62.300 -0.092 0.000 1.049 257 V CB -1.307 30.479 31.823 -0.062 0.000 0.662 257 V HN 0.782 nan 8.190 nan 0.000 0.455 258 R N 1.554 121.982 120.500 -0.120 0.000 2.092 258 R HA 0.084 4.424 4.340 -0.000 0.000 0.231 258 R C 2.530 178.665 176.300 -0.275 0.000 1.119 258 R CA 1.696 57.712 56.100 -0.140 0.000 0.970 258 R CB -1.253 28.995 30.300 -0.086 0.000 0.864 258 R HN 0.628 nan 8.270 nan 0.000 0.440 259 G N 0.762 109.384 108.800 -0.297 0.000 2.402 259 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 259 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 259 G C 1.306 175.847 174.900 -0.599 0.000 1.162 259 G CA 0.475 45.254 45.100 -0.536 0.000 0.777 259 G HN 0.087 nan 8.290 nan 0.000 0.539 260 I N 1.895 122.250 120.570 -0.358 0.000 2.226 260 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 260 I C 3.254 179.202 176.117 -0.281 0.000 1.100 260 I CA 1.348 62.480 61.300 -0.280 0.000 1.374 260 I CB -1.259 36.636 38.000 -0.175 0.000 1.057 260 I HN 0.267 nan 8.210 nan 0.000 0.413 261 A N 0.966 123.629 122.820 -0.261 0.000 1.902 261 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 261 A C 2.514 179.934 177.584 -0.274 0.000 1.181 261 A CA 1.873 53.785 52.037 -0.209 0.000 0.623 261 A CB -1.316 17.593 19.000 -0.151 0.000 0.818 261 A HN 0.431 nan 8.150 nan 0.000 0.443 262 G N -0.572 107.932 108.800 -0.493 0.000 2.418 262 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 262 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 262 G C 1.647 176.256 174.900 -0.485 0.000 1.158 262 G CA 1.177 45.895 45.100 -0.637 0.000 0.771 262 G HN 0.479 nan 8.290 nan 0.000 0.545 263 M N -0.089 119.174 119.600 -0.562 0.000 2.175 263 M HA 0.017 4.497 4.480 -0.000 0.000 0.264 263 M C 2.753 178.972 176.300 -0.135 0.000 1.063 263 M CA 0.884 56.036 55.300 -0.246 0.000 1.119 263 M CB -0.273 32.175 32.600 -0.253 0.000 1.377 263 M HN 0.022 nan 8.290 nan 0.000 0.415 264 R N 1.071 121.479 120.500 -0.153 0.000 2.081 264 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 264 R C 1.999 178.264 176.300 -0.058 0.000 1.131 264 R CA 1.379 57.423 56.100 -0.093 0.000 0.960 264 R CB -0.729 29.515 30.300 -0.093 0.000 0.856 264 R HN 0.470 nan 8.270 nan 0.000 0.436 265 K N 0.265 120.630 120.400 -0.059 0.000 2.063 265 K HA -0.083 4.237 4.320 -0.000 0.000 0.208 265 K C 2.151 178.755 176.600 0.006 0.000 1.048 265 K CA 1.522 57.798 56.287 -0.019 0.000 0.928 265 K CB -0.194 32.303 32.500 -0.005 0.000 0.713 265 K HN 0.137 nan 8.250 nan 0.000 0.442 266 A N 1.524 124.355 122.820 0.018 0.000 1.877 266 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 266 A C 2.140 179.738 177.584 0.023 0.000 1.186 266 A CA 1.294 53.358 52.037 0.044 0.000 0.620 266 A CB -0.689 18.360 19.000 0.083 0.000 0.822 266 A HN 0.167 nan 8.150 nan 0.000 0.443 267 L N -0.697 120.527 121.223 0.002 0.000 2.131 267 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 267 L C 2.512 179.381 176.870 -0.002 0.000 1.092 267 L CA 1.511 56.348 54.840 -0.004 0.000 0.759 267 L CB -0.565 41.482 42.059 -0.020 0.000 0.903 267 L HN 0.493 nan 8.230 nan 0.000 0.435 268 E N -0.037 120.161 120.200 -0.004 0.000 2.152 268 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 268 E C 1.614 178.218 176.600 0.007 0.000 0.983 268 E CA 0.628 57.027 56.400 -0.001 0.000 0.818 268 E CB 0.121 29.817 29.700 -0.005 0.000 0.758 268 E HN 0.329 nan 8.360 nan 0.000 0.467 269 K N -0.219 120.189 120.400 0.014 0.000 2.505 269 K HA 0.057 4.377 4.320 -0.000 0.000 0.192 269 K C 0.894 177.507 176.600 0.022 0.000 1.025 269 K CA 0.664 56.963 56.287 0.020 0.000 1.086 269 K CB 0.887 33.404 32.500 0.028 0.000 0.840 269 K HN 0.269 nan 8.250 nan 0.000 0.514 270 G N 1.309 110.120 108.800 0.019 0.000 2.143 270 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.249 270 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.249 270 G C 0.151 175.067 174.900 0.027 0.000 0.981 270 G CA 0.065 45.178 45.100 0.020 0.000 0.665 270 G HN 0.131 nan 8.290 nan 0.000 0.528 271 V N 0.841 120.773 119.914 0.031 0.000 2.546 271 V HA 0.469 4.589 4.120 -0.000 0.000 0.284 271 V C 1.083 177.196 176.094 0.032 0.000 1.050 271 V CA -0.652 61.672 62.300 0.039 0.000 0.981 271 V CB 1.814 33.667 31.823 0.050 0.000 0.990 271 V HN 0.241 nan 8.190 nan 0.000 0.474 272 V N 5.855 125.790 119.914 0.034 0.000 2.455 272 V HA 0.217 4.337 4.120 -0.000 0.000 0.273 272 V C 0.128 176.233 176.094 0.018 0.000 1.045 272 V CA -0.244 62.068 62.300 0.021 0.000 0.976 272 V CB 1.354 33.194 31.823 0.028 0.000 0.993 272 V HN 0.604 nan 8.190 nan 0.000 0.475 273 V N 6.781 126.695 119.914 0.001 0.000 2.370 273 V HA 0.462 4.582 4.120 -0.000 0.000 0.279 273 V C -0.011 176.063 176.094 -0.033 0.000 1.029 273 V CA -0.469 61.836 62.300 0.008 0.000 0.870 273 V CB 1.453 33.281 31.823 0.008 0.000 0.984 273 V HN 0.865 nan 8.190 nan 0.000 0.451 274 M N 6.455 126.040 119.600 -0.024 0.000 2.078 274 M HA 0.490 4.970 4.480 -0.000 0.000 0.320 274 M C -0.398 175.911 176.300 0.015 0.000 0.969 274 M CA -0.352 54.886 55.300 -0.103 0.000 0.929 274 M CB 1.042 33.524 32.600 -0.195 0.000 1.504 274 M HN 0.492 nan 8.290 nan 0.000 0.419 275 R N 2.979 123.494 120.500 0.024 0.000 2.210 275 R HA 0.445 4.785 4.340 -0.000 0.000 0.338 275 R C -0.201 176.140 176.300 0.068 0.000 1.062 275 R CA -0.226 55.963 56.100 0.148 0.000 0.902 275 R CB 0.930 31.326 30.300 0.160 0.000 1.050 275 R HN 0.835 nan 8.270 nan 0.000 0.461 276 S N 1.211 116.937 115.700 0.043 0.000 2.694 276 S HA 0.490 4.960 4.470 -0.000 0.000 0.286 276 S C -0.397 174.144 174.600 -0.099 0.000 1.080 276 S CA -0.417 57.780 58.200 -0.006 0.000 0.953 276 S CB 1.795 65.007 63.200 0.019 0.000 1.313 276 S HN 0.511 nan 8.310 nan 0.000 0.555 277 T N -0.454 114.034 114.554 -0.110 0.000 2.909 277 T HA 0.447 4.797 4.350 -0.000 0.000 0.299 277 T C 0.447 175.042 174.700 -0.175 0.000 1.073 277 T CA -0.655 61.345 62.100 -0.167 0.000 0.999 277 T CB 1.266 70.076 68.868 -0.096 0.000 1.098 277 T HN 0.703 nan 8.240 nan 0.000 0.477 278 R N 1.435 121.785 120.500 -0.250 0.000 2.276 278 R HA 0.093 4.433 4.340 -0.000 0.000 0.196 278 R C 1.721 177.972 176.300 -0.081 0.000 0.961 278 R CA 1.201 57.173 56.100 -0.212 0.000 1.024 278 R CB -0.829 29.175 30.300 -0.492 0.000 0.940 278 R HN 0.680 nan 8.270 nan 0.000 0.480 279 T N -2.491 112.013 114.554 -0.083 0.000 2.720 279 T HA 0.004 4.354 4.350 -0.000 0.000 0.268 279 T C 1.751 176.433 174.700 -0.030 0.000 1.037 279 T CA 1.528 63.600 62.100 -0.046 0.000 1.144 279 T CB -0.280 68.560 68.868 -0.047 0.000 0.864 279 T HN 0.527 nan 8.240 nan 0.000 0.444 280 G N 0.947 109.727 108.800 -0.034 0.000 2.284 280 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.201 280 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.201 280 G C -0.064 174.808 174.900 -0.047 0.000 0.998 280 G CA -0.030 45.051 45.100 -0.031 0.000 0.651 280 G HN 0.745 nan 8.290 nan 0.000 0.489 281 N N -0.256 118.414 118.700 -0.051 0.000 2.823 281 N HA 0.575 5.315 4.740 -0.000 0.000 0.251 281 N C 0.012 175.490 175.510 -0.052 0.000 1.392 281 N CA 0.490 53.503 53.050 -0.062 0.000 0.864 281 N CB 1.974 40.420 38.487 -0.068 0.000 1.481 281 N HN 1.550 nan 8.380 nan 0.000 0.508 282 G N 0.200 108.966 108.800 -0.056 0.000 2.603 282 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.686 282 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.686 282 G C -1.428 173.464 174.900 -0.013 0.000 1.286 282 G CA -0.917 44.160 45.100 -0.038 0.000 0.871 282 G HN 0.381 nan 8.290 nan 0.000 0.568 283 I N 0.456 121.027 120.570 0.002 0.000 2.331 283 I HA 0.401 4.571 4.170 -0.000 0.000 0.292 283 I C 0.725 176.864 176.117 0.036 0.000 0.998 283 I CA -0.672 60.648 61.300 0.033 0.000 1.267 283 I CB 1.185 39.209 38.000 0.038 0.000 1.386 283 I HN 0.349 nan 8.210 nan 0.000 0.476 284 V N 9.280 129.227 119.914 0.055 0.000 2.318 284 V HA 0.253 4.373 4.120 -0.000 0.000 0.271 284 V C -1.818 174.321 176.094 0.075 0.000 1.030 284 V CA -1.362 60.967 62.300 0.049 0.000 0.844 284 V CB 1.136 32.984 31.823 0.043 0.000 1.015 284 V HN 0.614 nan 8.190 nan 0.000 0.460 285 P HA 0.354 nan 4.420 nan 0.000 0.276 285 P C -2.758 174.585 177.300 0.072 0.000 1.244 285 P CA -1.794 61.349 63.100 0.072 0.000 0.801 285 P CB 0.409 32.135 31.700 0.043 0.000 1.006 286 P HA 0.202 nan 4.420 nan 0.000 0.269 286 P C -0.578 176.746 177.300 0.040 0.000 1.215 286 P CA 0.713 63.855 63.100 0.070 0.000 0.780 286 P CB 0.246 31.992 31.700 0.076 0.000 0.898 287 D N 1.185 121.602 120.400 0.029 0.000 2.333 287 D HA -0.024 4.616 4.640 -0.000 0.000 0.225 287 D C 0.765 177.069 176.300 0.008 0.000 1.345 287 D CA -0.231 53.778 54.000 0.016 0.000 0.971 287 D CB 0.784 41.593 40.800 0.014 0.000 1.451 287 D HN 0.370 nan 8.370 nan 0.000 0.561 288 E N 2.382 122.586 120.200 0.006 0.000 2.409 288 E HA -0.153 4.197 4.350 -0.000 0.000 0.198 288 E C 0.315 176.910 176.600 -0.008 0.000 1.024 288 E CA 0.899 57.298 56.400 -0.000 0.000 0.861 288 E CB 0.118 29.818 29.700 0.001 0.000 0.788 288 E HN 0.601 nan 8.360 nan 0.000 0.521 289 E N 0.408 120.603 120.200 -0.008 0.000 2.481 289 E HA 0.165 4.515 4.350 -0.000 0.000 0.195 289 E C 0.295 176.883 176.600 -0.021 0.000 1.047 289 E CA 0.059 56.450 56.400 -0.014 0.000 0.867 289 E CB 0.278 29.971 29.700 -0.011 0.000 0.858 289 E HN 0.246 nan 8.360 nan 0.000 0.513 290 L N 1.653 122.864 121.223 -0.020 0.000 2.333 290 L HA 0.430 4.770 4.340 -0.000 0.000 0.269 290 L C -2.196 174.652 176.870 -0.037 0.000 1.010 290 L CA -2.407 52.414 54.840 -0.031 0.000 0.818 290 L CB 1.481 43.528 42.059 -0.020 0.000 1.306 290 L HN -0.143 nan 8.230 nan 0.000 0.430 291 P HA 0.336 nan 4.420 nan 0.000 0.276 291 P C -0.006 177.263 177.300 -0.052 0.000 1.252 291 P CA 0.222 63.287 63.100 -0.059 0.000 0.802 291 P CB 1.293 32.942 31.700 -0.085 0.000 1.035 292 G N -0.084 108.689 108.800 -0.045 0.000 2.782 292 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.228 292 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.228 292 G C -0.841 174.030 174.900 -0.048 0.000 1.372 292 G CA -0.475 44.599 45.100 -0.044 0.000 0.862 292 G HN 0.572 nan 8.290 nan 0.000 0.547 293 L N -0.743 120.432 121.223 -0.080 0.000 2.376 293 L HA 0.807 5.147 4.340 -0.000 0.000 0.267 293 L C 0.994 177.792 176.870 -0.121 0.000 1.035 293 L CA -1.061 53.711 54.840 -0.115 0.000 0.800 293 L CB 1.460 43.397 42.059 -0.203 0.000 1.290 293 L HN 0.968 nan 8.230 nan 0.000 0.462 294 V N -2.589 117.248 119.914 -0.129 0.000 2.715 294 V HA 0.384 4.504 4.120 -0.000 0.000 0.310 294 V C 0.585 176.594 176.094 -0.142 0.000 1.054 294 V CA -0.315 61.938 62.300 -0.077 0.000 0.928 294 V CB 1.533 33.369 31.823 0.021 0.000 1.007 294 V HN 0.860 nan 8.190 nan 0.000 0.437 295 S N 0.747 116.422 115.700 -0.043 0.000 2.650 295 S HA 0.050 4.520 4.470 -0.000 0.000 0.219 295 S C 0.731 175.471 174.600 0.234 0.000 0.960 295 S CA 0.510 58.776 58.200 0.111 0.000 0.925 295 S CB -0.932 62.361 63.200 0.155 0.000 0.775 295 S HN 1.250 nan 8.310 nan 0.000 0.525 296 D N 1.762 122.258 120.400 0.160 0.000 3.528 296 D HA -0.260 4.380 4.640 -0.000 0.000 0.163 296 D C 0.693 177.083 176.300 0.150 0.000 1.069 296 D CA 2.384 56.511 54.000 0.212 0.000 1.082 296 D CB -1.459 39.505 40.800 0.273 0.000 0.538 296 D HN 0.650 nan 8.370 nan 0.000 0.579 297 S N 0.026 115.809 115.700 0.138 0.000 2.572 297 S HA 0.361 4.831 4.470 -0.000 0.000 0.228 297 S C 0.637 175.256 174.600 0.032 0.000 0.963 297 S CA -0.398 57.842 58.200 0.066 0.000 0.939 297 S CB 0.059 63.283 63.200 0.040 0.000 0.804 297 S HN 0.315 nan 8.310 nan 0.000 0.480 298 L N 4.291 125.560 121.223 0.078 0.000 2.367 298 L HA 0.343 4.683 4.340 -0.000 0.000 0.275 298 L C 0.612 177.503 176.870 0.036 0.000 1.129 298 L CA -0.285 54.568 54.840 0.021 0.000 0.839 298 L CB 0.171 42.308 42.059 0.130 0.000 1.133 298 L HN 0.383 nan 8.230 nan 0.000 0.453 299 N N 4.217 122.898 118.700 -0.032 0.000 2.347 299 N HA 0.243 4.983 4.740 -0.000 0.000 0.253 299 N C -2.145 173.426 175.510 0.102 0.000 1.274 299 N CA -1.778 51.286 53.050 0.023 0.000 0.941 299 N CB -0.174 38.316 38.487 0.005 0.000 1.200 299 N HN 0.167 nan 8.380 nan 0.000 0.514 300 P HA -0.174 nan 4.420 nan 0.000 0.216 300 P C 1.093 178.472 177.300 0.133 0.000 1.157 300 P CA 2.825 65.984 63.100 0.099 0.000 0.880 300 P CB -0.183 31.558 31.700 0.068 0.000 0.791 301 A N -0.905 121.996 122.820 0.135 0.000 1.883 301 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 301 A C 1.998 179.643 177.584 0.101 0.000 1.186 301 A CA 1.992 54.090 52.037 0.102 0.000 0.624 301 A CB -1.883 17.157 19.000 0.066 0.000 0.822 301 A HN 0.238 nan 8.150 nan 0.000 0.444 302 H N -0.411 118.673 119.070 0.023 0.000 2.389 302 H HA 0.155 4.711 4.556 -0.000 0.000 0.299 302 H C 2.417 177.829 175.328 0.140 0.000 1.081 302 H CA 1.309 57.356 56.048 -0.002 0.000 1.345 302 H CB -0.293 29.260 29.762 -0.347 0.000 1.393 302 H HN 0.510 nan 8.280 nan 0.000 0.520 303 A N 0.975 123.969 122.820 0.290 0.000 1.908 303 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 303 A C 2.310 180.105 177.584 0.352 0.000 1.181 303 A CA 1.864 54.147 52.037 0.409 0.000 0.627 303 A CB -0.577 18.653 19.000 0.383 0.000 0.818 303 A HN 0.408 nan 8.150 nan 0.000 0.445 304 R N -0.436 120.201 120.500 0.229 0.000 2.081 304 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 304 R C 1.845 178.230 176.300 0.141 0.000 1.131 304 R CA 1.788 57.990 56.100 0.171 0.000 0.960 304 R CB -0.330 30.042 30.300 0.119 0.000 0.856 304 R HN 0.423 nan 8.270 nan 0.000 0.436 305 I N 1.137 121.789 120.570 0.136 0.000 2.163 305 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 305 I C 2.332 178.392 176.117 -0.094 0.000 1.085 305 I CA 0.991 62.337 61.300 0.077 0.000 1.347 305 I CB -1.110 36.972 38.000 0.137 0.000 1.044 305 I HN 0.317 nan 8.210 nan 0.000 0.408 306 L N 0.429 121.606 121.223 -0.077 0.000 2.109 306 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 306 L C 2.228 178.979 176.870 -0.199 0.000 1.086 306 L CA 1.436 56.053 54.840 -0.372 0.000 0.760 306 L CB -0.762 40.975 42.059 -0.537 0.000 0.910 306 L HN 0.121 nan 8.230 nan 0.000 0.437 307 L N -0.837 120.486 121.223 0.168 0.000 2.056 307 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 307 L C 2.332 179.260 176.870 0.097 0.000 1.078 307 L CA 1.842 56.851 54.840 0.283 0.000 0.749 307 L CB -0.479 41.768 42.059 0.312 0.000 0.901 307 L HN 0.299 nan 8.230 nan 0.000 0.433 308 M N -1.384 118.238 119.600 0.037 0.000 2.086 308 M HA -0.247 4.233 4.480 -0.000 0.000 0.261 308 M C 2.243 178.509 176.300 -0.057 0.000 1.067 308 M CA 1.872 57.184 55.300 0.020 0.000 1.116 308 M CB -0.565 32.067 32.600 0.053 0.000 1.348 308 M HN 0.261 nan 8.290 nan 0.000 0.407 309 L N -0.188 120.887 121.223 -0.246 0.000 2.093 309 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 309 L C 2.850 179.547 176.870 -0.289 0.000 1.085 309 L CA 0.995 55.572 54.840 -0.440 0.000 0.755 309 L CB -0.850 40.583 42.059 -1.044 0.000 0.904 309 L HN 0.306 nan 8.230 nan 0.000 0.435 310 A N 0.112 122.805 122.820 -0.211 0.000 1.933 310 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 310 A C 2.174 179.897 177.584 0.232 0.000 1.175 310 A CA 1.303 53.458 52.037 0.198 0.000 0.628 310 A CB -0.668 18.563 19.000 0.386 0.000 0.814 310 A HN 0.385 nan 8.150 nan 0.000 0.444 311 L N 0.301 121.603 121.223 0.131 0.000 2.456 311 L HA -0.099 4.241 4.340 -0.000 0.000 0.224 311 L C 2.578 179.506 176.870 0.098 0.000 1.148 311 L CA 1.391 56.300 54.840 0.115 0.000 0.825 311 L CB -0.497 41.616 42.059 0.089 0.000 0.937 311 L HN 0.664 nan 8.230 nan 0.000 0.450 312 T N -4.039 110.570 114.554 0.091 0.000 3.088 312 T HA -0.012 4.338 4.350 -0.000 0.000 0.259 312 T C 1.803 176.563 174.700 0.099 0.000 1.122 312 T CA 0.322 62.471 62.100 0.081 0.000 1.095 312 T CB 0.096 69.002 68.868 0.064 0.000 0.930 312 T HN 0.302 nan 8.240 nan 0.000 0.508 313 R N -0.470 120.116 120.500 0.144 0.000 2.453 313 R HA 0.343 4.683 4.340 -0.000 0.000 0.233 313 R C 0.275 176.662 176.300 0.145 0.000 0.895 313 R CA 0.270 56.457 56.100 0.146 0.000 1.028 313 R CB 1.109 31.516 30.300 0.179 0.000 1.255 313 R HN 0.378 nan 8.270 nan 0.000 0.571 314 T N -1.558 113.090 114.554 0.158 0.000 2.775 314 T HA 0.120 4.470 4.350 -0.000 0.000 0.320 314 T C -0.541 174.219 174.700 0.100 0.000 1.597 314 T CA -0.342 61.827 62.100 0.114 0.000 1.022 314 T CB 1.473 70.401 68.868 0.101 0.000 1.485 314 T HN 0.016 nan 8.240 nan 0.000 0.494 315 S N 0.554 116.292 115.700 0.064 0.000 2.733 315 S HA 0.274 4.744 4.470 -0.000 0.000 0.247 315 S C 0.012 174.632 174.600 0.032 0.000 1.043 315 S CA -0.203 58.028 58.200 0.053 0.000 1.066 315 S CB 0.160 63.386 63.200 0.043 0.000 1.045 315 S HN 0.709 nan 8.310 nan 0.000 0.586 316 D N 3.707 124.119 120.400 0.020 0.000 2.382 316 D HA 0.270 4.910 4.640 -0.000 0.000 0.259 316 D C -1.649 174.643 176.300 -0.012 0.000 1.224 316 D CA -1.876 52.123 54.000 -0.002 0.000 0.894 316 D CB 1.408 42.198 40.800 -0.016 0.000 1.127 316 D HN 0.023 nan 8.370 nan 0.000 0.487 317 P HA -0.176 nan 4.420 nan 0.000 0.216 317 P C 1.258 178.543 177.300 -0.025 0.000 1.150 317 P CA 1.163 64.254 63.100 -0.016 0.000 0.843 317 P CB 0.310 32.001 31.700 -0.014 0.000 0.787 318 K N -0.418 119.967 120.400 -0.027 0.000 1.991 318 K HA -0.086 4.234 4.320 -0.000 0.000 0.212 318 K C 2.055 178.614 176.600 -0.068 0.000 1.049 318 K CA 1.252 57.523 56.287 -0.027 0.000 0.932 318 K CB -1.401 31.085 32.500 -0.023 0.000 0.717 318 K HN 0.075 nan 8.250 nan 0.000 0.441 319 V N 2.161 121.996 119.914 -0.132 0.000 2.287 319 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 319 V C 2.441 178.244 176.094 -0.485 0.000 1.053 319 V CA 1.633 63.740 62.300 -0.322 0.000 1.027 319 V CB -0.461 31.163 31.823 -0.331 0.000 0.646 319 V HN 0.236 nan 8.190 nan 0.000 0.447 320 I N -0.163 120.283 120.570 -0.206 0.000 2.264 320 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 320 I C 2.645 178.880 176.117 0.197 0.000 1.111 320 I CA 1.737 63.078 61.300 0.068 0.000 1.382 320 I CB -0.381 37.703 38.000 0.140 0.000 1.060 320 I HN 0.358 nan 8.210 nan 0.000 0.418 321 Q N 1.010 120.840 119.800 0.050 0.000 2.119 321 Q HA -0.220 4.120 4.340 -0.000 0.000 0.201 321 Q C 2.078 178.154 176.000 0.127 0.000 0.972 321 Q CA 1.566 57.394 55.803 0.042 0.000 0.847 321 Q CB -0.120 28.629 28.738 0.018 0.000 0.903 321 Q HN 0.258 nan 8.270 nan 0.000 0.433 322 E N -0.860 119.416 120.200 0.127 0.000 2.106 322 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 322 E C 1.674 178.492 176.600 0.363 0.000 0.984 322 E CA 0.842 57.371 56.400 0.215 0.000 0.806 322 E CB -0.243 29.510 29.700 0.088 0.000 0.750 322 E HN 0.441 nan 8.360 nan 0.000 0.458 323 Y N -0.196 120.292 120.300 0.313 0.000 2.128 323 Y HA -0.196 4.354 4.550 0.000 0.000 0.284 323 Y C 2.264 178.371 175.900 0.345 0.000 1.154 323 Y CA 0.787 59.117 58.100 0.383 0.000 1.149 323 Y CB -1.101 37.543 38.460 0.307 0.000 0.976 323 Y HN 0.060 nan 8.280 nan 0.000 0.505 324 F N -1.081 119.044 119.950 0.292 0.000 2.408 324 F HA -0.173 4.354 4.527 -0.000 0.000 0.300 324 F C 2.136 177.984 175.800 0.081 0.000 1.090 324 F CA 1.220 59.300 58.000 0.133 0.000 1.427 324 F CB -0.316 38.664 39.000 -0.035 0.000 1.070 324 F HN 0.209 nan 8.300 nan 0.000 0.549 325 H N -1.729 117.561 119.070 0.366 0.000 2.575 325 H HA 0.152 4.708 4.556 -0.000 0.000 0.267 325 H C 1.987 177.431 175.328 0.193 0.000 0.966 325 H CA 1.458 57.650 56.048 0.241 0.000 1.165 325 H CB -0.098 29.773 29.762 0.182 0.000 1.433 325 H HN 0.277 nan 8.280 nan 0.000 0.544 326 T N -3.514 111.237 114.554 0.328 0.000 2.958 326 T HA 0.132 4.482 4.350 -0.000 0.000 0.256 326 T C 0.460 175.155 174.700 -0.007 0.000 0.983 326 T CA -0.167 62.022 62.100 0.149 0.000 0.924 326 T CB 0.213 69.142 68.868 0.102 0.000 1.136 326 T HN -0.085 nan 8.240 nan 0.000 0.506 327 Y N 0.000 120.399 120.300 0.166 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.197 58.100 0.161 0.000 1.940 327 Y CB 0.000 38.540 38.460 0.133 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758