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 1jsl_1_A DATA FIRST_RESID 4 DATA SEQUENCE LPNIVILATG GTIAGSAATG TQTTGYKAGA 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 -0.004 0.000 1.165 4 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 4 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 5 P HA 0.192 nan 4.420 nan 0.000 0.274 5 P C -1.466 175.831 177.300 -0.005 0.000 1.231 5 P CA -0.476 62.622 63.100 -0.003 0.000 0.790 5 P CB 0.670 32.368 31.700 -0.002 0.000 0.951 6 N N 2.640 121.337 118.700 -0.005 0.000 2.462 6 N HA 0.274 5.014 4.740 0.000 0.000 0.242 6 N C -0.343 175.162 175.510 -0.009 0.000 1.010 6 N CA -0.198 52.849 53.050 -0.006 0.000 0.939 6 N CB 0.625 39.108 38.487 -0.005 0.000 1.127 6 N HN 0.306 nan 8.380 nan 0.000 0.509 7 I N 2.269 122.832 120.570 -0.011 0.000 2.433 7 I HA 0.346 4.516 4.170 0.000 0.000 0.292 7 I C 0.121 176.227 176.117 -0.019 0.000 1.001 7 I CA -0.880 60.410 61.300 -0.017 0.000 1.119 7 I CB 1.821 39.810 38.000 -0.017 0.000 1.289 7 I HN -0.006 nan 8.210 nan 0.000 0.438 8 V N 6.955 126.854 119.914 -0.025 0.000 2.427 8 V HA 0.426 4.546 4.120 0.000 0.000 0.286 8 V C 0.307 176.377 176.094 -0.039 0.000 1.034 8 V CA -0.542 61.743 62.300 -0.026 0.000 0.893 8 V CB 2.036 33.845 31.823 -0.023 0.000 0.982 8 V HN 0.416 nan 8.190 nan 0.000 0.452 9 I N 5.921 126.472 120.570 -0.031 0.000 2.307 9 I HA 0.320 4.490 4.170 0.000 0.000 0.287 9 I C -0.277 175.821 176.117 -0.031 0.000 1.054 9 I CA -0.185 61.091 61.300 -0.039 0.000 1.218 9 I CB 0.944 38.929 38.000 -0.026 0.000 1.398 9 I HN 0.354 nan 8.210 nan 0.000 0.475 10 L N 6.345 127.534 121.223 -0.058 0.000 2.261 10 L HA 0.503 4.843 4.340 0.000 0.000 0.289 10 L C 0.456 177.314 176.870 -0.020 0.000 1.059 10 L CA -0.308 54.511 54.840 -0.036 0.000 0.816 10 L CB 1.103 43.102 42.059 -0.100 0.000 1.191 10 L HN 0.642 nan 8.230 nan 0.000 0.431 11 A N 2.291 125.136 122.820 0.042 0.000 2.309 11 A HA 0.534 4.854 4.320 0.000 0.000 0.298 11 A C 0.722 178.379 177.584 0.122 0.000 1.165 11 A CA -0.122 51.949 52.037 0.056 0.000 0.821 11 A CB 0.870 19.896 19.000 0.043 0.000 1.102 11 A HN 0.786 nan 8.150 nan 0.000 0.500 12 T N -1.153 113.462 114.554 0.102 0.000 3.016 12 T HA 0.542 4.892 4.350 0.000 0.000 0.271 12 T C 0.908 175.627 174.700 0.031 0.000 0.968 12 T CA 1.090 63.271 62.100 0.134 0.000 0.891 12 T CB -0.139 68.801 68.868 0.119 0.000 1.149 12 T HN 2.473 nan 8.240 nan 0.000 0.524 13 G N 0.187 108.997 108.800 0.017 0.000 2.250 13 G HA2 0.445 4.405 3.960 0.000 0.000 0.196 13 G HA3 0.445 4.405 3.960 0.000 0.000 0.196 13 G C 0.192 175.101 174.900 0.016 0.000 1.308 13 G CA 0.037 45.140 45.100 0.005 0.000 1.207 13 G HN 1.890 nan 8.290 nan 0.000 0.505 14 G N -2.824 105.992 108.800 0.027 0.000 2.756 14 G HA2 0.263 4.223 3.960 0.000 0.000 0.678 14 G HA3 0.263 4.223 3.960 0.000 0.000 0.678 14 G C 0.816 175.789 174.900 0.122 0.000 1.349 14 G CA 0.694 45.842 45.100 0.080 0.000 0.847 14 G HN 1.853 nan 8.290 nan 0.000 0.548 15 T N 0.256 114.914 114.554 0.173 0.000 2.915 15 T HA -0.067 4.283 4.350 0.000 0.000 0.269 15 T C 2.461 177.163 174.700 0.002 0.000 1.071 15 T CA 1.580 63.764 62.100 0.139 0.000 1.132 15 T CB -0.176 68.802 68.868 0.183 0.000 0.878 15 T HN 0.628 nan 8.240 nan 0.000 0.479 16 I N 0.753 121.346 120.570 0.038 0.000 2.423 16 I HA -0.115 4.056 4.170 0.000 0.000 0.254 16 I C 1.741 177.857 176.117 -0.001 0.000 1.151 16 I CA 0.962 62.269 61.300 0.012 0.000 1.421 16 I CB -0.094 37.927 38.000 0.034 0.000 1.079 16 I HN 0.172 nan 8.210 nan 0.000 0.431 17 A N 0.232 123.062 122.820 0.017 0.000 2.630 17 A HA 0.532 4.852 4.320 0.000 0.000 0.290 17 A C 0.736 178.331 177.584 0.018 0.000 1.267 17 A CA 0.062 52.108 52.037 0.014 0.000 0.950 17 A CB -0.615 18.400 19.000 0.024 0.000 1.144 17 A HN 0.392 nan 8.150 nan 0.000 0.527 18 G N -0.077 108.721 108.800 -0.003 0.000 2.477 18 G HA2 0.529 4.489 3.960 0.000 0.000 0.304 18 G HA3 0.529 4.489 3.960 0.000 0.000 0.304 18 G C -0.107 174.768 174.900 -0.042 0.000 1.175 18 G CA 0.323 45.432 45.100 0.015 0.000 0.907 18 G HN 0.970 nan 8.290 nan 0.000 0.509 19 S N -1.445 114.268 115.700 0.023 0.000 2.550 19 S HA 0.851 5.322 4.470 0.000 0.000 0.270 19 S C -0.595 174.043 174.600 0.065 0.000 1.145 19 S CA -0.165 58.038 58.200 0.006 0.000 0.852 19 S CB 1.767 64.975 63.200 0.014 0.000 1.119 19 S HN 1.954 nan 8.310 nan 0.000 0.465 20 A N 0.731 123.574 122.820 0.038 0.000 2.569 20 A HA 0.955 5.275 4.320 0.000 0.000 0.290 20 A C 0.832 178.437 177.584 0.035 0.000 1.136 20 A CA -0.487 51.590 52.037 0.067 0.000 0.710 20 A CB 0.684 19.738 19.000 0.089 0.000 1.303 20 A HN 1.854 nan 8.150 nan 0.000 0.413 21 A N -0.297 122.545 122.820 0.036 0.000 1.969 21 A HA 0.305 4.625 4.320 0.000 0.000 0.218 21 A C 1.303 178.897 177.584 0.016 0.000 1.169 21 A CA 2.315 54.366 52.037 0.022 0.000 0.635 21 A CB -0.433 18.580 19.000 0.022 0.000 0.810 21 A HN 1.191 nan 8.150 nan 0.000 0.445 22 T N -3.056 111.510 114.554 0.019 0.000 2.924 22 T HA 0.503 4.853 4.350 0.000 0.000 0.291 22 T C 1.077 175.782 174.700 0.008 0.000 1.045 22 T CA 0.114 62.222 62.100 0.013 0.000 1.015 22 T CB 1.609 70.487 68.868 0.015 0.000 1.103 22 T HN 0.205 nan 8.240 nan 0.000 0.496 23 G N 0.526 109.328 108.800 0.002 0.000 2.650 23 G HA2 -0.035 3.925 3.960 0.000 0.000 0.214 23 G HA3 -0.035 3.925 3.960 0.000 0.000 0.214 23 G C 1.330 176.230 174.900 -0.001 0.000 1.136 23 G CA 1.076 46.173 45.100 -0.005 0.000 0.789 23 G HN 0.838 nan 8.290 nan 0.000 0.536 24 T N -2.515 112.044 114.554 0.007 0.000 3.081 24 T HA 0.175 4.525 4.350 0.000 0.000 0.255 24 T C 1.115 175.830 174.700 0.024 0.000 1.113 24 T CA -0.069 62.038 62.100 0.013 0.000 1.082 24 T CB 0.107 68.983 68.868 0.013 0.000 0.939 24 T HN 0.271 nan 8.240 nan 0.000 0.506 25 Q N 2.522 122.342 119.800 0.033 0.000 2.344 25 Q HA 0.224 4.565 4.340 0.000 0.000 0.253 25 Q C 0.490 176.540 176.000 0.084 0.000 1.050 25 Q CA -0.047 55.793 55.803 0.063 0.000 0.912 25 Q CB 0.566 29.349 28.738 0.076 0.000 1.258 25 Q HN 0.531 nan 8.270 nan 0.000 0.443 26 T N -0.937 113.679 114.554 0.104 0.000 3.054 26 T HA 0.134 4.484 4.350 0.000 0.000 0.255 26 T C 0.495 175.380 174.700 0.308 0.000 1.035 26 T CA 0.257 62.432 62.100 0.126 0.000 0.941 26 T CB 0.265 69.174 68.868 0.069 0.000 1.026 26 T HN 0.567 nan 8.240 nan 0.000 0.533 27 T N -2.736 111.984 114.554 0.276 0.000 2.901 27 T HA 0.604 4.954 4.350 0.000 0.000 0.293 27 T C 0.950 175.681 174.700 0.053 0.000 1.084 27 T CA -0.137 62.068 62.100 0.175 0.000 1.008 27 T CB 1.243 70.149 68.868 0.063 0.000 1.170 27 T HN 0.743 nan 8.240 nan 0.000 0.509 28 G N 1.028 109.717 108.800 -0.186 0.000 2.258 28 G HA2 -0.241 3.719 3.960 0.000 0.000 0.274 28 G HA3 -0.241 3.719 3.960 0.000 0.000 0.274 28 G C -0.054 174.761 174.900 -0.141 0.000 1.021 28 G CA 0.927 45.918 45.100 -0.181 0.000 0.798 28 G HN 1.286 nan 8.290 nan 0.000 0.507 29 Y N -1.761 118.543 120.300 0.005 0.000 2.356 29 Y HA 0.757 5.307 4.550 0.000 0.000 0.341 29 Y C 0.764 176.667 175.900 0.005 0.000 1.343 29 Y CA -1.306 56.798 58.100 0.006 0.000 1.570 29 Y CB 0.800 39.266 38.460 0.009 0.000 1.558 29 Y HN 0.121 nan 8.280 nan 0.000 0.557 30 K N 1.191 121.747 120.400 0.261 0.000 2.263 30 K HA 0.670 4.990 4.320 0.000 0.000 0.272 30 K C -0.949 175.799 176.600 0.248 0.000 1.033 30 K CA -0.552 55.827 56.287 0.153 0.000 0.884 30 K CB 0.592 33.147 32.500 0.090 0.000 1.107 30 K HN 0.894 nan 8.250 nan 0.000 0.460 31 A N 2.807 125.742 122.820 0.191 0.000 2.316 31 A HA 0.541 4.861 4.320 0.000 0.000 0.284 31 A C 0.779 178.421 177.584 0.096 0.000 1.115 31 A CA 0.147 52.304 52.037 0.199 0.000 0.812 31 A CB 0.308 19.410 19.000 0.170 0.000 1.064 31 A HN 1.091 nan 8.150 nan 0.000 0.489 32 G N -0.215 108.631 108.800 0.077 0.000 2.295 32 G HA2 0.099 4.059 3.960 0.000 0.000 0.287 32 G HA3 0.099 4.059 3.960 0.000 0.000 0.287 32 G C 0.680 175.599 174.900 0.033 0.000 1.055 32 G CA 0.707 45.832 45.100 0.041 0.000 0.922 32 G HN 1.942 nan 8.290 nan 0.000 0.503 33 A N -1.382 121.461 122.820 0.039 0.000 2.140 33 A HA 0.701 5.021 4.320 0.000 0.000 0.209 33 A C 0.788 178.383 177.584 0.018 0.000 1.181 33 A CA 0.708 52.762 52.037 0.029 0.000 0.824 33 A CB 0.368 19.392 19.000 0.039 0.000 0.879 33 A HN 0.598 nan 8.150 nan 0.000 0.480 34 L N -0.061 121.172 121.223 0.017 0.000 2.322 34 L HA 0.622 4.962 4.340 0.000 0.000 0.279 34 L C 0.898 177.774 176.870 0.009 0.000 1.036 34 L CA -0.522 54.323 54.840 0.010 0.000 0.807 34 L CB 0.986 43.047 42.059 0.005 0.000 1.226 34 L HN 0.173 nan 8.230 nan 0.000 0.433 35 G N 0.615 109.419 108.800 0.006 0.000 2.539 35 G HA2 0.340 4.300 3.960 0.000 0.000 0.258 35 G HA3 0.340 4.300 3.960 0.000 0.000 0.258 35 G C 0.987 175.891 174.900 0.007 0.000 1.202 35 G CA -0.217 44.887 45.100 0.007 0.000 0.851 35 G HN 0.542 nan 8.290 nan 0.000 0.556 36 V N 0.855 120.775 119.914 0.010 0.000 2.332 36 V HA -0.190 3.930 4.120 0.000 0.000 0.248 36 V C 2.340 178.437 176.094 0.004 0.000 1.055 36 V CA 2.980 65.285 62.300 0.009 0.000 1.038 36 V CB -0.619 31.212 31.823 0.013 0.000 0.651 36 V HN 0.757 nan 8.190 nan 0.000 0.450 37 D N -0.609 119.793 120.400 0.003 0.000 2.178 37 D HA -0.130 4.510 4.640 0.000 0.000 0.201 37 D C 2.226 178.526 176.300 -0.001 0.000 0.980 37 D CA 1.725 55.725 54.000 0.000 0.000 0.842 37 D CB -0.333 40.468 40.800 0.000 0.000 0.948 37 D HN 0.478 nan 8.370 nan 0.000 0.472 38 T N 0.409 114.962 114.554 -0.001 0.000 2.788 38 T HA -0.057 4.293 4.350 0.000 0.000 0.268 38 T C 2.011 176.708 174.700 -0.004 0.000 1.044 38 T CA 0.610 62.709 62.100 -0.002 0.000 1.139 38 T CB -0.186 68.681 68.868 -0.001 0.000 0.867 38 T HN 0.145 nan 8.240 nan 0.000 0.454 39 L N 0.179 121.400 121.223 -0.003 0.000 2.056 39 L HA 0.012 4.352 4.340 0.000 0.000 0.207 39 L C 2.448 179.315 176.870 -0.006 0.000 1.078 39 L CA 1.154 55.991 54.840 -0.004 0.000 0.749 39 L CB -0.604 41.454 42.059 -0.002 0.000 0.901 39 L HN 0.258 nan 8.230 nan 0.000 0.433 40 I N 0.164 120.731 120.570 -0.005 0.000 2.252 40 I HA -0.262 3.908 4.170 0.000 0.000 0.245 40 I C 2.107 178.221 176.117 -0.006 0.000 1.102 40 I CA 1.081 62.377 61.300 -0.006 0.000 1.385 40 I CB -0.410 37.587 38.000 -0.005 0.000 1.064 40 I HN 0.341 nan 8.210 nan 0.000 0.414 41 N N 1.244 119.941 118.700 -0.005 0.000 2.289 41 N HA -0.100 4.640 4.740 0.000 0.000 0.184 41 N C 1.748 177.255 175.510 -0.006 0.000 1.016 41 N CA 1.358 54.404 53.050 -0.005 0.000 0.872 41 N CB -0.283 38.201 38.487 -0.004 0.000 0.973 41 N HN 0.345 nan 8.380 nan 0.000 0.433 42 A N 0.266 123.081 122.820 -0.007 0.000 2.119 42 A HA 0.039 4.359 4.320 0.000 0.000 0.217 42 A C 1.018 178.596 177.584 -0.009 0.000 1.153 42 A CA 0.714 52.746 52.037 -0.008 0.000 0.692 42 A CB 0.037 19.031 19.000 -0.010 0.000 0.799 42 A HN 0.130 nan 8.150 nan 0.000 0.458 43 V N -4.682 115.227 119.914 -0.008 0.000 2.464 43 V HA 0.341 4.461 4.120 0.000 0.000 0.255 43 V C -2.339 173.750 176.094 -0.008 0.000 0.946 43 V CA -1.355 60.939 62.300 -0.009 0.000 0.988 43 V CB 0.803 32.620 31.823 -0.010 0.000 1.210 43 V HN 0.027 nan 8.190 nan 0.000 0.523 44 P HA -0.171 nan 4.420 nan 0.000 0.217 44 P C 1.532 178.828 177.300 -0.007 0.000 1.148 44 P CA 1.762 64.858 63.100 -0.007 0.000 0.834 44 P CB 0.329 32.026 31.700 -0.006 0.000 0.783 45 E N -0.633 119.563 120.200 -0.008 0.000 2.233 45 E HA -0.187 4.163 4.350 0.000 0.000 0.199 45 E C 1.833 178.428 176.600 -0.009 0.000 1.004 45 E CA 1.444 57.840 56.400 -0.008 0.000 0.819 45 E CB -0.762 28.933 29.700 -0.008 0.000 0.738 45 E HN 0.230 nan 8.360 nan 0.000 0.478 46 V N -0.774 119.134 119.914 -0.009 0.000 2.469 46 V HA -0.272 3.849 4.120 0.000 0.000 0.251 46 V C 1.711 177.800 176.094 -0.009 0.000 1.064 46 V CA 1.689 63.983 62.300 -0.010 0.000 1.066 46 V CB -0.407 31.410 31.823 -0.011 0.000 0.667 46 V HN 0.121 nan 8.190 nan 0.000 0.461 47 K N 0.607 121.002 120.400 -0.008 0.000 2.360 47 K HA -0.091 4.229 4.320 0.000 0.000 0.201 47 K C 1.999 178.595 176.600 -0.007 0.000 1.046 47 K CA 1.493 57.775 56.287 -0.007 0.000 0.945 47 K CB -0.190 32.306 32.500 -0.006 0.000 0.750 47 K HN 0.566 nan 8.250 nan 0.000 0.464 48 K N 0.196 120.591 120.400 -0.008 0.000 2.400 48 K HA 0.085 4.406 4.320 0.000 0.000 0.194 48 K C 1.588 178.183 176.600 -0.009 0.000 1.033 48 K CA 0.341 56.624 56.287 -0.008 0.000 1.021 48 K CB 0.337 32.832 32.500 -0.008 0.000 0.808 48 K HN 0.059 nan 8.250 nan 0.000 0.505 49 L N -0.145 121.072 121.223 -0.009 0.000 2.408 49 L HA 0.246 4.587 4.340 0.000 0.000 0.215 49 L C 0.646 177.510 176.870 -0.009 0.000 1.081 49 L CA -0.172 54.662 54.840 -0.010 0.000 0.840 49 L CB 0.330 42.382 42.059 -0.012 0.000 1.002 49 L HN 0.043 nan 8.230 nan 0.000 0.468 50 A N -0.911 121.904 122.820 -0.008 0.000 2.566 50 A HA 0.433 4.753 4.320 0.000 0.000 0.290 50 A C -1.418 176.162 177.584 -0.007 0.000 1.071 50 A CA -0.718 51.314 52.037 -0.008 0.000 0.658 50 A CB 0.722 19.717 19.000 -0.008 0.000 1.285 50 A HN 0.001 nan 8.150 nan 0.000 0.427 51 N N 0.845 119.541 118.700 -0.007 0.000 2.469 51 N HA 0.395 5.135 4.740 0.000 0.000 0.239 51 N C -0.664 174.841 175.510 -0.007 0.000 1.053 51 N CA 0.098 53.145 53.050 -0.006 0.000 0.937 51 N CB 1.328 39.812 38.487 -0.005 0.000 1.163 51 N HN 0.404 nan 8.380 nan 0.000 0.509 52 V N 2.254 122.163 119.914 -0.008 0.000 2.617 52 V HA 0.338 4.458 4.120 0.000 0.000 0.298 52 V C 0.453 176.542 176.094 -0.007 0.000 1.048 52 V CA -0.553 61.741 62.300 -0.009 0.000 0.964 52 V CB 1.713 33.531 31.823 -0.010 0.000 1.004 52 V HN 0.493 nan 8.190 nan 0.000 0.466 53 K N 2.783 123.178 120.400 -0.008 0.000 2.541 53 K HA 0.610 4.930 4.320 0.000 0.000 0.250 53 K C -0.244 176.354 176.600 -0.004 0.000 0.950 53 K CA -0.440 55.844 56.287 -0.005 0.000 0.805 53 K CB 1.700 34.198 32.500 -0.003 0.000 1.166 53 K HN 0.868 nan 8.250 nan 0.000 0.430 54 G N 2.810 111.609 108.800 -0.001 0.000 2.356 54 G HA2 0.274 4.234 3.960 0.000 0.000 0.298 54 G HA3 0.274 4.234 3.960 0.000 0.000 0.298 54 G C -1.205 173.701 174.900 0.010 0.000 1.145 54 G CA -0.307 44.794 45.100 0.002 0.000 0.850 54 G HN 0.674 nan 8.290 nan 0.000 0.487 55 E N 0.991 121.202 120.200 0.018 0.000 2.246 55 E HA 0.283 4.634 4.350 0.000 0.000 0.266 55 E C -1.006 175.628 176.600 0.056 0.000 0.880 55 E CA -0.749 55.671 56.400 0.034 0.000 0.762 55 E CB 1.748 31.473 29.700 0.041 0.000 1.180 55 E HN 0.320 nan 8.360 nan 0.000 0.416 56 Q N 4.416 124.247 119.800 0.051 0.000 2.441 56 Q HA 0.179 4.520 4.340 0.000 0.000 0.234 56 Q C -0.345 175.705 176.000 0.083 0.000 1.078 56 Q CA -0.032 55.806 55.803 0.058 0.000 0.907 56 Q CB 0.274 29.024 28.738 0.020 0.000 1.269 56 Q HN 0.700 nan 8.270 nan 0.000 0.502 57 F N 2.180 122.122 119.950 -0.014 0.000 2.149 57 F HA 0.090 4.617 4.527 0.001 0.000 0.294 57 F C 0.453 176.246 175.800 -0.013 0.000 1.095 57 F CA 1.117 59.111 58.000 -0.011 0.000 1.276 57 F CB 0.379 39.374 39.000 -0.009 0.000 1.023 57 F HN 0.531 nan 8.300 nan 0.000 0.480 58 S N -0.988 114.742 115.700 0.050 0.000 2.661 58 S HA 0.392 4.863 4.470 0.000 0.000 0.268 58 S C -1.391 173.224 174.600 0.025 0.000 1.162 58 S CA -0.950 57.218 58.200 -0.053 0.000 0.817 58 S CB 1.478 64.656 63.200 -0.037 0.000 1.141 58 S HN 0.136 nan 8.310 nan 0.000 0.477 59 N N 0.730 119.428 118.700 -0.005 0.000 2.751 59 N HA 0.415 5.155 4.740 0.000 0.000 0.234 59 N C -0.984 174.523 175.510 -0.005 0.000 1.403 59 N CA -0.158 52.895 53.050 0.004 0.000 0.747 59 N CB 0.813 39.301 38.487 0.001 0.000 1.326 59 N HN 0.901 nan 8.380 nan 0.000 0.532 60 M N -0.476 119.118 119.600 -0.010 0.000 2.691 60 M HA 0.863 5.343 4.480 0.000 0.000 0.293 60 M C -0.811 175.475 176.300 -0.022 0.000 1.259 60 M CA -1.109 54.181 55.300 -0.016 0.000 0.827 60 M CB 1.680 34.267 32.600 -0.022 0.000 1.753 60 M HN 0.037 nan 8.290 nan 0.000 0.465 61 A N 1.227 124.039 122.820 -0.013 0.000 2.363 61 A HA 0.446 4.766 4.320 0.000 0.000 0.270 61 A C 1.012 178.582 177.584 -0.022 0.000 1.121 61 A CA -0.058 51.977 52.037 -0.004 0.000 0.800 61 A CB 0.184 19.181 19.000 -0.005 0.000 1.052 61 A HN 1.072 nan 8.150 nan 0.000 0.493 62 S N 1.495 117.182 115.700 -0.022 0.000 2.469 62 S HA -0.159 4.311 4.470 0.000 0.000 0.238 62 S C 1.294 175.918 174.600 0.040 0.000 0.998 62 S CA 1.226 59.417 58.200 -0.016 0.000 0.957 62 S CB -0.300 62.951 63.200 0.084 0.000 0.764 62 S HN 0.835 nan 8.310 nan 0.000 0.514 63 E N 1.578 121.794 120.200 0.026 0.000 2.338 63 E HA -0.112 4.238 4.350 0.000 0.000 0.197 63 E C 0.759 177.363 176.600 0.008 0.000 1.007 63 E CA 0.740 57.151 56.400 0.018 0.000 0.849 63 E CB -0.530 29.170 29.700 -0.000 0.000 0.774 63 E HN 0.563 nan 8.360 nan 0.000 0.506 64 N N 0.373 119.075 118.700 0.002 0.000 2.236 64 N HA 0.064 4.804 4.740 0.000 0.000 0.196 64 N C 0.154 175.667 175.510 0.005 0.000 1.114 64 N CA -0.148 52.901 53.050 -0.002 0.000 0.859 64 N CB 0.136 38.617 38.487 -0.009 0.000 0.982 64 N HN 0.176 nan 8.380 nan 0.000 0.493 65 M N 1.966 121.575 119.600 0.016 0.000 2.238 65 M HA 0.029 4.509 4.480 0.000 0.000 0.350 65 M C 0.187 176.500 176.300 0.022 0.000 1.321 65 M CA 0.018 55.339 55.300 0.035 0.000 1.097 65 M CB 0.223 32.874 32.600 0.085 0.000 1.713 65 M HN 0.110 nan 8.290 nan 0.000 0.455 66 T N 1.692 116.253 114.554 0.010 0.000 2.932 66 T HA 0.684 5.034 4.350 0.000 0.000 0.289 66 T C 1.025 175.690 174.700 -0.058 0.000 1.039 66 T CA -0.557 61.535 62.100 -0.015 0.000 1.024 66 T CB 1.383 70.246 68.868 -0.009 0.000 1.090 66 T HN 0.711 nan 8.240 nan 0.000 0.496 67 G N 0.813 109.566 108.800 -0.077 0.000 2.476 67 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 67 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 67 G C 1.005 175.809 174.900 -0.161 0.000 1.164 67 G CA 0.905 45.913 45.100 -0.154 0.000 0.768 67 G HN 0.788 nan 8.290 nan 0.000 0.560 68 D N 0.033 120.393 120.400 -0.066 0.000 2.149 68 D HA -0.091 4.549 4.640 0.000 0.000 0.198 68 D C 2.718 179.007 176.300 -0.017 0.000 0.990 68 D CA 0.836 54.816 54.000 -0.032 0.000 0.839 68 D CB -0.366 40.431 40.800 -0.006 0.000 0.948 68 D HN 0.256 nan 8.370 nan 0.000 0.460 69 V N 0.324 120.238 119.914 0.000 0.000 2.488 69 V HA -0.131 3.989 4.120 0.000 0.000 0.246 69 V C 2.570 178.724 176.094 0.101 0.000 1.046 69 V CA 0.678 63.038 62.300 0.099 0.000 1.053 69 V CB -0.197 31.695 31.823 0.115 0.000 0.679 69 V HN 0.049 nan 8.190 nan 0.000 0.458 70 V N -0.107 119.751 119.914 -0.093 0.000 2.407 70 V HA -0.256 3.864 4.120 0.000 0.000 0.248 70 V C 2.295 178.165 176.094 -0.373 0.000 1.055 70 V CA 1.908 64.049 62.300 -0.265 0.000 1.049 70 V CB -0.451 31.059 31.823 -0.522 0.000 0.662 70 V HN 0.476 nan 8.190 nan 0.000 0.455 71 L N -0.286 120.721 121.223 -0.360 0.000 2.017 71 L HA -0.213 4.127 4.340 0.000 0.000 0.208 71 L C 2.685 179.586 176.870 0.053 0.000 1.073 71 L CA 1.846 56.614 54.840 -0.121 0.000 0.745 71 L CB -0.295 41.752 42.059 -0.020 0.000 0.894 71 L HN 0.300 nan 8.230 nan 0.000 0.432 72 K N -0.556 119.899 120.400 0.093 0.000 2.097 72 K HA -0.224 4.096 4.320 0.000 0.000 0.206 72 K C 1.944 178.651 176.600 0.179 0.000 1.049 72 K CA 1.263 57.667 56.287 0.195 0.000 0.933 72 K CB -0.271 32.406 32.500 0.296 0.000 0.717 72 K HN 0.182 nan 8.250 nan 0.000 0.442 73 L N 1.085 122.308 121.223 -0.000 0.000 2.046 73 L HA -0.172 4.168 4.340 0.000 0.000 0.208 73 L C 2.404 179.182 176.870 -0.154 0.000 1.077 73 L CA 1.748 56.313 54.840 -0.458 0.000 0.747 73 L CB -0.735 40.987 42.059 -0.562 0.000 0.896 73 L HN 0.046 nan 8.230 nan 0.000 0.432 74 S N -1.217 114.495 115.700 0.020 0.000 2.368 74 S HA -0.234 4.236 4.470 0.000 0.000 0.225 74 S C 1.923 176.572 174.600 0.082 0.000 1.030 74 S CA 1.537 59.812 58.200 0.124 0.000 0.999 74 S CB -0.224 63.178 63.200 0.338 0.000 0.844 74 S HN 0.698 nan 8.310 nan 0.000 0.459 75 Q N -0.008 119.846 119.800 0.091 0.000 2.119 75 Q HA -0.091 4.249 4.340 0.000 0.000 0.201 75 Q C 2.394 178.428 176.000 0.057 0.000 0.972 75 Q CA 1.368 57.217 55.803 0.077 0.000 0.847 75 Q CB -0.219 28.573 28.738 0.090 0.000 0.903 75 Q HN 0.310 nan 8.270 nan 0.000 0.433 76 R N 0.896 121.429 120.500 0.055 0.000 2.066 76 R HA -0.088 4.252 4.340 0.000 0.000 0.232 76 R C 1.969 178.273 176.300 0.006 0.000 1.131 76 R CA 1.250 57.380 56.100 0.049 0.000 0.955 76 R CB -0.776 29.578 30.300 0.090 0.000 0.851 76 R HN 0.100 nan 8.270 nan 0.000 0.432 77 V N 1.729 121.625 119.914 -0.030 0.000 2.407 77 V HA -0.249 3.872 4.120 0.000 0.000 0.248 77 V C 1.994 178.083 176.094 -0.009 0.000 1.055 77 V CA 2.063 64.340 62.300 -0.039 0.000 1.049 77 V CB -0.670 31.118 31.823 -0.058 0.000 0.662 77 V HN 0.399 nan 8.190 nan 0.000 0.455 78 N N 0.134 118.840 118.700 0.010 0.000 2.166 78 N HA -0.167 4.573 4.740 0.000 0.000 0.186 78 N C 1.851 177.368 175.510 0.013 0.000 1.019 78 N CA 1.524 54.583 53.050 0.014 0.000 0.856 78 N CB -0.131 38.371 38.487 0.024 0.000 0.993 78 N HN 0.639 nan 8.380 nan 0.000 0.426 79 E N 0.686 120.897 120.200 0.018 0.000 2.072 79 E HA -0.093 4.257 4.350 0.000 0.000 0.191 79 E C 2.166 178.772 176.600 0.011 0.000 0.985 79 E CA 0.592 57.002 56.400 0.018 0.000 0.801 79 E CB -0.111 29.605 29.700 0.026 0.000 0.750 79 E HN 0.290 nan 8.360 nan 0.000 0.452 80 L N 0.438 121.664 121.223 0.006 0.000 1.994 80 L HA -0.205 4.136 4.340 0.000 0.000 0.208 80 L C 2.275 179.143 176.870 -0.003 0.000 1.071 80 L CA 0.621 55.461 54.840 -0.000 0.000 0.745 80 L CB -0.303 41.751 42.059 -0.010 0.000 0.892 80 L HN 0.167 nan 8.230 nan 0.000 0.431 81 L N -0.151 121.068 121.223 -0.005 0.000 2.353 81 L HA -0.103 4.237 4.340 0.000 0.000 0.220 81 L C 2.541 179.410 176.870 -0.001 0.000 1.133 81 L CA 1.556 56.393 54.840 -0.005 0.000 0.798 81 L CB -1.344 40.712 42.059 -0.005 0.000 0.922 81 L HN 0.166 nan 8.230 nan 0.000 0.445 82 A N -0.923 121.898 122.820 0.002 0.000 2.067 82 A HA -0.042 4.278 4.320 0.000 0.000 0.217 82 A C 1.378 178.963 177.584 0.002 0.000 1.156 82 A CA 0.192 52.230 52.037 0.002 0.000 0.683 82 A CB -0.268 18.735 19.000 0.005 0.000 0.808 82 A HN 0.299 nan 8.150 nan 0.000 0.455 83 R N 0.465 120.966 120.500 0.002 0.000 2.594 83 R HA 0.188 4.528 4.340 0.000 0.000 0.272 83 R C -0.353 175.947 176.300 -0.000 0.000 1.074 83 R CA -0.229 55.872 56.100 0.001 0.000 1.105 83 R CB 0.376 30.677 30.300 0.002 0.000 1.008 83 R HN 0.155 nan 8.270 nan 0.000 0.472 84 D N 1.156 121.556 120.400 -0.000 0.000 2.234 84 D HA -0.121 4.519 4.640 0.000 0.000 0.205 84 D C 0.908 177.207 176.300 -0.001 0.000 0.962 84 D CA 1.170 55.170 54.000 -0.001 0.000 0.855 84 D CB 0.014 40.814 40.800 -0.001 0.000 0.951 84 D HN 0.582 nan 8.370 nan 0.000 0.500 85 D N 0.180 120.579 120.400 -0.001 0.000 2.324 85 D HA -0.041 4.599 4.640 0.000 0.000 0.235 85 D C -0.027 176.271 176.300 -0.003 0.000 1.095 85 D CA -0.000 53.999 54.000 -0.002 0.000 0.871 85 D CB 0.061 40.861 40.800 -0.001 0.000 0.906 85 D HN -0.093 nan 8.370 nan 0.000 0.522 86 V N 1.210 121.122 119.914 -0.004 0.000 2.483 86 V HA 0.150 4.270 4.120 0.000 0.000 0.297 86 V C 0.153 176.244 176.094 -0.006 0.000 1.027 86 V CA -0.693 61.603 62.300 -0.006 0.000 0.855 86 V CB 2.085 33.904 31.823 -0.007 0.000 0.995 86 V HN -0.093 nan 8.190 nan 0.000 0.424 87 D N 3.146 123.542 120.400 -0.007 0.000 2.366 87 D HA 0.301 4.941 4.640 0.000 0.000 0.205 87 D C 0.785 177.081 176.300 -0.006 0.000 1.022 87 D CA 1.037 55.034 54.000 -0.005 0.000 0.868 87 D CB 1.629 42.427 40.800 -0.003 0.000 0.953 87 D HN 0.737 nan 8.370 nan 0.000 0.514 88 G N -0.425 108.368 108.800 -0.012 0.000 2.523 88 G HA2 0.445 4.405 3.960 0.000 0.000 0.291 88 G HA3 0.445 4.405 3.960 0.000 0.000 0.291 88 G C -1.844 173.038 174.900 -0.031 0.000 1.450 88 G CA -0.484 44.606 45.100 -0.016 0.000 0.790 88 G HN -0.077 nan 8.290 nan 0.000 0.496 89 V N -0.171 119.714 119.914 -0.048 0.000 2.709 89 V HA 0.676 4.797 4.120 0.000 0.000 0.308 89 V C -0.432 175.596 176.094 -0.111 0.000 1.062 89 V CA -0.775 61.478 62.300 -0.079 0.000 0.901 89 V CB 1.843 33.605 31.823 -0.101 0.000 1.003 89 V HN 0.691 nan 8.190 nan 0.000 0.425 90 V N 5.737 125.582 119.914 -0.116 0.000 2.417 90 V HA 0.532 4.653 4.120 0.000 0.000 0.291 90 V C -0.346 175.632 176.094 -0.193 0.000 1.024 90 V CA -0.356 61.863 62.300 -0.134 0.000 0.861 90 V CB 1.753 33.531 31.823 -0.075 0.000 0.985 90 V HN 0.689 nan 8.190 nan 0.000 0.436 91 I N 4.612 124.990 120.570 -0.321 0.000 2.355 91 I HA 0.328 4.498 4.170 0.000 0.000 0.288 91 I C 0.530 176.552 176.117 -0.158 0.000 0.999 91 I CA -0.365 60.711 61.300 -0.373 0.000 1.163 91 I CB 2.004 39.459 38.000 -0.910 0.000 1.316 91 I HN 0.666 nan 8.210 nan 0.000 0.454 92 T N 2.404 116.937 114.554 -0.036 0.000 2.832 92 T HA 0.346 4.696 4.350 0.000 0.000 0.296 92 T C -0.391 174.408 174.700 0.164 0.000 0.968 92 T CA -0.329 61.805 62.100 0.057 0.000 1.107 92 T CB 1.098 69.986 68.868 0.034 0.000 0.916 92 T HN 0.537 nan 8.240 nan 0.000 0.517 93 H N 0.840 119.972 119.070 0.103 0.000 3.046 93 H HA 0.469 5.026 4.556 0.001 0.000 0.361 93 H C 0.174 175.579 175.328 0.129 0.000 1.235 93 H CA -0.397 55.742 56.048 0.152 0.000 1.146 93 H CB 1.800 31.738 29.762 0.294 0.000 1.859 93 H HN 1.010 nan 8.280 nan 0.000 0.548 94 G N 0.606 109.503 108.800 0.162 0.000 2.491 94 G HA2 0.140 4.101 3.960 0.000 0.000 0.242 94 G HA3 0.140 4.101 3.960 0.000 0.000 0.242 94 G C 1.173 176.301 174.900 0.381 0.000 1.266 94 G CA 0.317 45.551 45.100 0.223 0.000 0.844 94 G HN 0.688 nan 8.290 nan 0.000 0.571 95 T N -0.537 114.204 114.554 0.312 0.000 2.821 95 T HA -0.139 4.211 4.350 0.000 0.000 0.267 95 T C 1.553 176.473 174.700 0.366 0.000 1.046 95 T CA 1.682 64.034 62.100 0.420 0.000 1.139 95 T CB -0.187 68.960 68.868 0.465 0.000 0.871 95 T HN 0.369 nan 8.240 nan 0.000 0.454 96 D N 2.328 122.865 120.400 0.228 0.000 2.116 96 D HA -0.084 4.556 4.640 0.000 0.000 0.193 96 D C 2.073 178.453 176.300 0.133 0.000 0.998 96 D CA 2.181 56.264 54.000 0.140 0.000 0.836 96 D CB -0.551 40.301 40.800 0.087 0.000 0.951 96 D HN 0.742 nan 8.370 nan 0.000 0.449 97 T N -2.552 112.109 114.554 0.179 0.000 3.200 97 T HA 0.216 4.567 4.350 0.000 0.000 0.284 97 T C 1.432 176.148 174.700 0.028 0.000 1.009 97 T CA -0.223 61.948 62.100 0.118 0.000 0.907 97 T CB 0.188 69.131 68.868 0.125 0.000 1.120 97 T HN -0.059 nan 8.240 nan 0.000 0.534 98 V N 2.626 122.537 119.914 -0.004 0.000 2.490 98 V HA -0.191 3.929 4.120 0.000 0.000 0.250 98 V C 2.584 178.414 176.094 -0.439 0.000 1.061 98 V CA 2.619 64.651 62.300 -0.447 0.000 1.064 98 V CB -0.426 31.254 31.823 -0.239 0.000 0.670 98 V HN 0.812 nan 8.190 nan 0.000 0.461 99 E N -0.793 119.307 120.200 -0.167 0.000 2.204 99 E HA -0.276 4.074 4.350 0.000 0.000 0.194 99 E C 1.854 178.249 176.600 -0.342 0.000 0.989 99 E CA 1.675 57.954 56.400 -0.203 0.000 0.824 99 E CB -0.322 29.339 29.700 -0.064 0.000 0.756 99 E HN 0.761 nan 8.360 nan 0.000 0.477 100 E N 0.973 121.017 120.200 -0.260 0.000 2.051 100 E HA -0.053 4.297 4.350 0.000 0.000 0.189 100 E C 2.233 178.749 176.600 -0.141 0.000 0.979 100 E CA 1.160 57.455 56.400 -0.175 0.000 0.803 100 E CB 0.104 29.750 29.700 -0.089 0.000 0.761 100 E HN 0.151 nan 8.360 nan 0.000 0.451 101 S N 0.892 116.438 115.700 -0.257 0.000 2.368 101 S HA -0.148 4.322 4.470 0.000 0.000 0.224 101 S C 2.113 176.468 174.600 -0.409 0.000 1.029 101 S CA 0.960 59.007 58.200 -0.255 0.000 0.988 101 S CB -0.191 62.842 63.200 -0.279 0.000 0.838 101 S HN 0.358 nan 8.310 nan 0.000 0.462 102 A N 0.648 122.937 122.820 -0.885 0.000 1.877 102 A HA -0.123 4.198 4.320 0.000 0.000 0.216 102 A C 1.999 179.494 177.584 -0.150 0.000 1.186 102 A CA 1.523 53.012 52.037 -0.915 0.000 0.620 102 A CB -0.938 17.512 19.000 -0.916 0.000 0.822 102 A HN 0.542 nan 8.150 nan 0.000 0.443 103 Y N -0.861 119.311 120.300 -0.213 0.000 2.293 103 Y HA -0.141 4.409 4.550 0.000 0.000 0.291 103 Y C 1.885 177.806 175.900 0.035 0.000 1.137 103 Y CA 0.923 58.989 58.100 -0.056 0.000 1.202 103 Y CB -0.683 37.743 38.460 -0.057 0.000 0.990 103 Y HN 0.364 nan 8.280 nan 0.000 0.537 104 F N -0.432 119.421 119.950 -0.162 0.000 2.102 104 F HA -0.218 4.310 4.527 0.000 0.000 0.298 104 F C 1.854 177.581 175.800 -0.121 0.000 1.105 104 F CA 1.570 59.443 58.000 -0.212 0.000 1.239 104 F CB -0.448 38.474 39.000 -0.131 0.000 0.991 104 F HN 0.022 nan 8.300 nan 0.000 0.474 105 L N -0.184 121.184 121.223 0.241 0.000 2.141 105 L HA -0.193 4.147 4.340 0.000 0.000 0.209 105 L C 2.311 179.241 176.870 0.099 0.000 1.094 105 L CA 1.773 56.736 54.840 0.204 0.000 0.763 105 L CB -1.266 40.998 42.059 0.341 0.000 0.908 105 L HN 0.245 nan 8.230 nan 0.000 0.437 106 H N -0.504 118.571 119.070 0.009 0.000 2.390 106 H HA -0.163 4.394 4.556 0.000 0.000 0.298 106 H C 1.920 177.238 175.328 -0.018 0.000 1.106 106 H CA 1.845 57.903 56.048 0.017 0.000 1.297 106 H CB 0.018 29.837 29.762 0.095 0.000 1.375 106 H HN 0.271 nan 8.280 nan 0.000 0.509 107 L N -0.761 120.370 121.223 -0.153 0.000 2.446 107 L HA 0.060 4.400 4.340 0.000 0.000 0.219 107 L C 1.868 178.624 176.870 -0.190 0.000 1.116 107 L CA 1.155 55.862 54.840 -0.221 0.000 0.844 107 L CB 0.127 41.868 42.059 -0.530 0.000 0.970 107 L HN 0.459 nan 8.230 nan 0.000 0.457 108 T N -5.035 109.385 114.554 -0.223 0.000 3.003 108 T HA 0.207 4.558 4.350 0.000 0.000 0.261 108 T C 0.523 175.193 174.700 -0.049 0.000 1.003 108 T CA -0.151 61.851 62.100 -0.163 0.000 0.917 108 T CB 0.089 68.789 68.868 -0.280 0.000 1.084 108 T HN -0.116 nan 8.240 nan 0.000 0.522 109 V N 3.366 123.269 119.914 -0.019 0.000 2.455 109 V HA 0.289 4.409 4.120 0.000 0.000 0.273 109 V C 0.379 176.472 176.094 -0.001 0.000 1.045 109 V CA -0.464 61.841 62.300 0.008 0.000 0.976 109 V CB 0.781 32.621 31.823 0.029 0.000 0.993 109 V HN 0.290 nan 8.190 nan 0.000 0.475 110 K N 3.694 124.093 120.400 -0.001 0.000 3.001 110 K HA 0.375 4.695 4.320 0.000 0.000 0.257 110 K C -0.035 176.564 176.600 -0.002 0.000 1.290 110 K CA 0.146 56.430 56.287 -0.006 0.000 1.252 110 K CB 0.653 33.148 32.500 -0.009 0.000 1.656 110 K HN 0.623 nan 8.250 nan 0.000 0.351 111 S N 0.001 115.703 115.700 0.004 0.000 2.547 111 S HA 0.245 4.715 4.470 0.000 0.000 0.270 111 S C -0.627 173.980 174.600 0.013 0.000 1.150 111 S CA -0.595 57.608 58.200 0.005 0.000 0.850 111 S CB 1.290 64.492 63.200 0.003 0.000 1.118 111 S HN 0.208 nan 8.310 nan 0.000 0.461 112 D N 1.690 122.096 120.400 0.010 0.000 2.350 112 D HA 0.189 4.829 4.640 0.000 0.000 0.213 112 D C -0.005 176.300 176.300 0.009 0.000 1.031 112 D CA 0.420 54.429 54.000 0.016 0.000 0.861 112 D CB 0.238 41.043 40.800 0.009 0.000 0.926 112 D HN 0.430 nan 8.370 nan 0.000 0.520 113 K N 1.569 121.973 120.400 0.005 0.000 2.382 113 K HA 0.166 4.487 4.320 0.000 0.000 0.275 113 K C -2.461 174.142 176.600 0.005 0.000 1.009 113 K CA -1.360 54.929 56.287 0.003 0.000 0.970 113 K CB 0.306 32.805 32.500 -0.001 0.000 0.934 113 K HN -0.119 nan 8.250 nan 0.000 0.479 114 P HA -0.028 nan 4.420 nan 0.000 0.264 114 P C -1.065 176.237 177.300 0.003 0.000 1.193 114 P CA -0.014 63.094 63.100 0.014 0.000 0.763 114 P CB 0.552 32.267 31.700 0.025 0.000 0.810 115 V N 5.345 125.268 119.914 0.015 0.000 2.376 115 V HA 0.252 4.372 4.120 0.000 0.000 0.287 115 V C -0.133 175.979 176.094 0.029 0.000 1.015 115 V CA -0.509 61.787 62.300 -0.006 0.000 0.834 115 V CB 1.966 33.806 31.823 0.028 0.000 1.001 115 V HN 0.191 nan 8.190 nan 0.000 0.428 116 V N 5.635 125.530 119.914 -0.032 0.000 2.376 116 V HA 0.489 4.609 4.120 0.000 0.000 0.287 116 V C -0.453 175.611 176.094 -0.049 0.000 1.015 116 V CA -0.545 61.764 62.300 0.016 0.000 0.834 116 V CB 1.413 33.242 31.823 0.010 0.000 1.001 116 V HN 0.620 nan 8.190 nan 0.000 0.428 117 F N 3.709 123.632 119.950 -0.046 0.000 2.399 117 F HA 0.602 5.129 4.527 0.000 0.000 0.342 117 F C 0.313 176.065 175.800 -0.081 0.000 1.106 117 F CA -0.021 57.940 58.000 -0.065 0.000 1.196 117 F CB 1.668 40.600 39.000 -0.114 0.000 1.163 117 F HN 0.307 nan 8.300 nan 0.000 0.547 118 V N 2.745 122.714 119.914 0.091 0.000 2.876 118 V HA 0.945 5.065 4.120 0.000 0.000 0.312 118 V C -1.039 175.084 176.094 0.047 0.000 1.085 118 V CA -0.385 61.930 62.300 0.025 0.000 0.945 118 V CB 1.682 33.505 31.823 0.000 0.000 1.017 118 V HN 0.992 nan 8.190 nan 0.000 0.428 119 A N 4.163 126.985 122.820 0.003 0.000 2.533 119 A HA 1.088 5.408 4.320 0.000 0.000 0.293 119 A C -0.837 176.776 177.584 0.048 0.000 1.228 119 A CA -0.263 51.802 52.037 0.048 0.000 0.689 119 A CB 1.747 20.773 19.000 0.045 0.000 1.303 119 A HN 2.279 nan 8.150 nan 0.000 0.444 120 A N -0.597 122.276 122.820 0.087 0.000 2.520 120 A HA 0.614 4.934 4.320 0.000 0.000 0.298 120 A C -0.149 177.500 177.584 0.108 0.000 1.051 120 A CA -0.408 51.672 52.037 0.072 0.000 0.690 120 A CB 1.048 20.062 19.000 0.022 0.000 1.281 120 A HN 0.683 nan 8.150 nan 0.000 0.402 121 M N 0.484 120.148 119.600 0.107 0.000 2.509 121 M HA 0.164 4.644 4.480 0.000 0.000 0.250 121 M C 0.602 176.939 176.300 0.061 0.000 1.132 121 M CA 1.022 56.396 55.300 0.124 0.000 1.080 121 M CB -0.564 32.112 32.600 0.127 0.000 1.408 121 M HN 0.690 nan 8.290 nan 0.000 0.484 122 R N 0.842 121.330 120.500 -0.021 0.000 2.637 122 R HA 0.409 4.750 4.340 0.000 0.000 0.291 122 R C -2.364 173.785 176.300 -0.251 0.000 0.963 122 R CA -1.690 54.339 56.100 -0.119 0.000 0.901 122 R CB 1.497 31.758 30.300 -0.064 0.000 1.160 122 R HN -0.052 nan 8.270 nan 0.000 0.457 123 P HA -0.031 nan 4.420 nan 0.000 0.270 123 P C 0.007 177.175 177.300 -0.221 0.000 1.223 123 P CA 0.118 62.926 63.100 -0.487 0.000 0.785 123 P CB 0.864 32.128 31.700 -0.728 0.000 0.923 124 A N 2.472 125.203 122.820 -0.149 0.000 2.032 124 A HA -0.175 4.145 4.320 0.000 0.000 0.221 124 A C 1.862 179.405 177.584 -0.068 0.000 1.165 124 A CA 2.430 54.417 52.037 -0.082 0.000 0.645 124 A CB -1.826 17.142 19.000 -0.053 0.000 0.807 124 A HN 0.697 nan 8.150 nan 0.000 0.453 125 T N -2.800 111.707 114.554 -0.078 0.000 3.081 125 T HA 0.518 4.869 4.350 0.000 0.000 0.255 125 T C 0.833 175.504 174.700 -0.049 0.000 1.113 125 T CA 0.418 62.487 62.100 -0.051 0.000 1.082 125 T CB -0.411 68.435 68.868 -0.037 0.000 0.939 125 T HN 0.628 nan 8.240 nan 0.000 0.506 126 A N 1.407 124.183 122.820 -0.072 0.000 2.386 126 A HA 0.568 4.888 4.320 0.000 0.000 0.248 126 A C 0.353 177.916 177.584 -0.035 0.000 1.082 126 A CA -0.664 51.340 52.037 -0.055 0.000 0.789 126 A CB -0.221 18.732 19.000 -0.078 0.000 1.025 126 A HN 0.560 nan 8.150 nan 0.000 0.490 127 I N 1.233 121.791 120.570 -0.021 0.000 2.648 127 I HA 0.010 4.181 4.170 0.000 0.000 0.284 127 I C 0.861 176.969 176.117 -0.015 0.000 1.153 127 I CA 0.782 62.074 61.300 -0.014 0.000 1.426 127 I CB 0.443 38.439 38.000 -0.007 0.000 1.381 127 I HN 0.823 nan 8.210 nan 0.000 0.571 128 S N 3.636 119.329 115.700 -0.013 0.000 3.641 128 S HA -0.189 4.282 4.470 0.000 0.000 0.346 128 S C 0.375 174.966 174.600 -0.015 0.000 1.074 128 S CA 0.369 58.563 58.200 -0.011 0.000 1.026 128 S CB -1.173 62.023 63.200 -0.006 0.000 0.908 128 S HN 0.898 nan 8.310 nan 0.000 0.479 129 A N 1.434 124.240 122.820 -0.024 0.000 2.546 129 A HA 0.321 4.642 4.320 0.000 0.000 0.243 129 A C 1.283 178.855 177.584 -0.021 0.000 1.063 129 A CA 0.415 52.432 52.037 -0.033 0.000 0.757 129 A CB 0.239 19.212 19.000 -0.045 0.000 0.991 129 A HN 0.572 nan 8.150 nan 0.000 0.503 130 D N 2.807 123.198 120.400 -0.016 0.000 2.333 130 D HA -0.025 4.615 4.640 0.000 0.000 0.208 130 D C 1.514 177.811 176.300 -0.005 0.000 0.984 130 D CA 1.000 54.998 54.000 -0.004 0.000 0.873 130 D CB -0.754 40.054 40.800 0.012 0.000 0.935 130 D HN 0.555 nan 8.370 nan 0.000 0.521 131 G N 2.088 110.881 108.800 -0.012 0.000 2.491 131 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 131 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 131 G C -0.535 174.358 174.900 -0.011 0.000 1.180 131 G CA 0.846 45.940 45.100 -0.010 0.000 0.774 131 G HN 0.335 nan 8.290 nan 0.000 0.562 132 P HA -0.153 nan 4.420 nan 0.000 0.214 132 P C 2.032 179.325 177.300 -0.012 0.000 1.163 132 P CA 1.522 64.614 63.100 -0.013 0.000 0.889 132 P CB -0.110 31.582 31.700 -0.014 0.000 0.790 133 M N -0.685 118.908 119.600 -0.012 0.000 2.132 133 M HA -0.106 4.375 4.480 0.000 0.000 0.263 133 M C 1.449 177.740 176.300 -0.015 0.000 1.065 133 M CA 1.770 57.062 55.300 -0.013 0.000 1.122 133 M CB -1.257 31.336 32.600 -0.012 0.000 1.365 133 M HN -0.205 nan 8.290 nan 0.000 0.411 134 N N 0.318 119.010 118.700 -0.013 0.000 2.104 134 N HA -0.157 4.584 4.740 0.000 0.000 0.190 134 N C 1.664 177.164 175.510 -0.017 0.000 1.024 134 N CA 1.493 54.533 53.050 -0.016 0.000 0.853 134 N CB -0.777 37.704 38.487 -0.010 0.000 1.008 134 N HN 0.350 nan 8.380 nan 0.000 0.424 135 L N 0.767 121.983 121.223 -0.013 0.000 2.017 135 L HA -0.039 4.301 4.340 0.000 0.000 0.208 135 L C 1.827 178.687 176.870 -0.016 0.000 1.073 135 L CA 1.278 56.109 54.840 -0.014 0.000 0.745 135 L CB -0.804 41.248 42.059 -0.011 0.000 0.894 135 L HN -0.011 nan 8.230 nan 0.000 0.432 136 L N -0.245 120.969 121.223 -0.016 0.000 2.042 136 L HA -0.207 4.133 4.340 0.000 0.000 0.210 136 L C 2.527 179.385 176.870 -0.020 0.000 1.076 136 L CA 1.706 56.536 54.840 -0.016 0.000 0.749 136 L CB -0.965 41.085 42.059 -0.015 0.000 0.893 136 L HN 0.365 nan 8.230 nan 0.000 0.432 137 E N -0.826 119.360 120.200 -0.023 0.000 2.072 137 E HA -0.199 4.151 4.350 0.000 0.000 0.191 137 E C 2.293 178.877 176.600 -0.026 0.000 0.985 137 E CA 1.040 57.423 56.400 -0.029 0.000 0.801 137 E CB -0.228 29.451 29.700 -0.035 0.000 0.750 137 E HN 0.512 nan 8.360 nan 0.000 0.452 138 A N 0.872 123.678 122.820 -0.022 0.000 1.902 138 A HA -0.147 4.173 4.320 0.000 0.000 0.217 138 A C 2.468 180.043 177.584 -0.015 0.000 1.181 138 A CA 1.167 53.194 52.037 -0.017 0.000 0.623 138 A CB -0.582 18.407 19.000 -0.019 0.000 0.818 138 A HN 0.122 nan 8.150 nan 0.000 0.443 139 V N -0.078 119.826 119.914 -0.017 0.000 2.427 139 V HA -0.213 3.907 4.120 0.000 0.000 0.248 139 V C 2.611 178.698 176.094 -0.012 0.000 1.051 139 V CA 2.128 64.418 62.300 -0.016 0.000 1.048 139 V CB -0.803 31.010 31.823 -0.016 0.000 0.666 139 V HN 0.667 nan 8.190 nan 0.000 0.456 140 R N -0.017 120.474 120.500 -0.015 0.000 2.066 140 R HA -0.125 4.215 4.340 0.000 0.000 0.232 140 R C 2.229 178.524 176.300 -0.008 0.000 1.131 140 R CA 1.666 57.756 56.100 -0.017 0.000 0.955 140 R CB -0.283 29.999 30.300 -0.029 0.000 0.851 140 R HN 0.378 nan 8.270 nan 0.000 0.432 141 V N 1.161 121.072 119.914 -0.005 0.000 2.295 141 V HA -0.215 3.905 4.120 0.000 0.000 0.246 141 V C 2.497 178.622 176.094 0.052 0.000 1.049 141 V CA 1.937 64.253 62.300 0.027 0.000 1.024 141 V CB -0.744 31.097 31.823 0.030 0.000 0.648 141 V HN 0.554 nan 8.190 nan 0.000 0.447 142 A N 0.304 123.139 122.820 0.026 0.000 1.972 142 A HA -0.074 4.246 4.320 0.000 0.000 0.219 142 A C 2.253 179.847 177.584 0.016 0.000 1.169 142 A CA 1.881 53.929 52.037 0.018 0.000 0.635 142 A CB -0.854 18.143 19.000 -0.005 0.000 0.810 142 A HN 0.570 nan 8.150 nan 0.000 0.446 143 G N -1.406 107.401 108.800 0.012 0.000 2.939 143 G HA2 0.074 4.034 3.960 0.000 0.000 0.210 143 G HA3 0.074 4.034 3.960 0.000 0.000 0.210 143 G C 0.282 175.192 174.900 0.016 0.000 1.160 143 G CA 0.297 45.402 45.100 0.009 0.000 0.770 143 G HN 0.453 nan 8.290 nan 0.000 0.543 144 D N 1.106 121.525 120.400 0.032 0.000 2.348 144 D HA 0.062 4.702 4.640 0.000 0.000 0.253 144 D C 1.560 177.890 176.300 0.051 0.000 1.161 144 D CA -0.231 53.795 54.000 0.043 0.000 0.876 144 D CB 1.116 41.955 40.800 0.065 0.000 1.160 144 D HN 0.341 nan 8.370 nan 0.000 0.459 145 K N 2.873 123.293 120.400 0.034 0.000 2.280 145 K HA -0.165 4.156 4.320 0.000 0.000 0.202 145 K C 1.048 177.665 176.600 0.028 0.000 1.047 145 K CA 0.884 57.186 56.287 0.024 0.000 0.942 145 K CB 0.105 32.613 32.500 0.013 0.000 0.739 145 K HN 0.324 nan 8.250 nan 0.000 0.457 146 Q N 0.875 120.710 119.800 0.060 0.000 2.435 146 Q HA 0.058 4.399 4.340 0.000 0.000 0.207 146 Q C 1.346 177.350 176.000 0.006 0.000 0.956 146 Q CA 0.762 56.600 55.803 0.059 0.000 0.917 146 Q CB 0.255 29.081 28.738 0.147 0.000 0.997 146 Q HN 0.334 nan 8.270 nan 0.000 0.497 147 S N 0.318 116.064 115.700 0.077 0.000 2.603 147 S HA 0.083 4.553 4.470 0.000 0.000 0.220 147 S C 0.641 175.218 174.600 -0.039 0.000 0.967 147 S CA -0.034 58.193 58.200 0.045 0.000 0.920 147 S CB 0.204 63.508 63.200 0.174 0.000 0.773 147 S HN 0.272 nan 8.310 nan 0.000 0.529 148 R N 0.638 121.116 120.500 -0.036 0.000 2.641 148 R HA 0.360 4.700 4.340 0.000 0.000 0.269 148 R C 1.294 177.570 176.300 -0.040 0.000 1.074 148 R CA 0.580 56.664 56.100 -0.027 0.000 1.133 148 R CB 0.033 30.324 30.300 -0.014 0.000 1.029 148 R HN 0.257 nan 8.270 nan 0.000 0.488 149 G N 1.658 110.455 108.800 -0.005 0.000 2.225 149 G HA2 -0.347 3.613 3.960 0.000 0.000 0.267 149 G HA3 -0.347 3.613 3.960 0.000 0.000 0.267 149 G C 0.564 175.499 174.900 0.057 0.000 1.024 149 G CA 0.523 45.646 45.100 0.039 0.000 0.784 149 G HN 0.664 nan 8.290 nan 0.000 0.507 150 R N -0.098 120.382 120.500 -0.032 0.000 2.393 150 R HA 0.450 4.790 4.340 0.000 0.000 0.244 150 R C 1.480 177.629 176.300 -0.252 0.000 0.920 150 R CA 0.437 56.484 56.100 -0.089 0.000 1.076 150 R CB 0.376 30.590 30.300 -0.144 0.000 1.119 150 R HN 1.418 nan 8.270 nan 0.000 0.524 151 G N 0.721 109.268 108.800 -0.423 0.000 2.795 151 G HA2 -0.244 3.716 3.960 0.000 0.000 0.664 151 G HA3 -0.244 3.716 3.960 0.000 0.000 0.664 151 G C -0.354 174.501 174.900 -0.075 0.000 1.381 151 G CA -0.832 43.867 45.100 -0.668 0.000 0.853 151 G HN 0.003 nan 8.290 nan 0.000 0.545 152 V N 1.223 121.266 119.914 0.215 0.000 2.715 152 V HA 0.504 4.624 4.120 0.000 0.000 0.299 152 V C 1.121 177.303 176.094 0.147 0.000 1.054 152 V CA 0.720 63.151 62.300 0.220 0.000 1.077 152 V CB 1.135 33.144 31.823 0.310 0.000 0.972 152 V HN 0.694 nan 8.190 nan 0.000 0.484 153 M N 4.047 123.735 119.600 0.148 0.000 2.662 153 M HA 0.621 5.102 4.480 0.000 0.000 0.310 153 M C -1.231 175.145 176.300 0.127 0.000 1.204 153 M CA -0.789 54.578 55.300 0.112 0.000 0.891 153 M CB 2.434 35.102 32.600 0.113 0.000 1.732 153 M HN 0.293 nan 8.290 nan 0.000 0.467 154 V N 2.356 122.306 119.914 0.059 0.000 2.443 154 V HA 0.461 4.581 4.120 0.000 0.000 0.293 154 V C -0.766 175.307 176.094 -0.034 0.000 1.021 154 V CA -0.751 61.545 62.300 -0.007 0.000 0.848 154 V CB 1.769 33.510 31.823 -0.137 0.000 0.998 154 V HN 0.611 nan 8.190 nan 0.000 0.424 155 V N 6.676 126.567 119.914 -0.037 0.000 2.435 155 V HA 0.690 4.810 4.120 0.000 0.000 0.290 155 V C -0.265 175.779 176.094 -0.083 0.000 1.030 155 V CA -0.490 61.780 62.300 -0.050 0.000 0.881 155 V CB 1.653 33.462 31.823 -0.024 0.000 0.983 155 V HN 0.793 nan 8.190 nan 0.000 0.445 156 I N 3.777 124.297 120.570 -0.084 0.000 2.714 156 I HA 0.337 4.507 4.170 0.000 0.000 0.290 156 I C -0.261 175.833 176.117 -0.039 0.000 1.663 156 I CA -0.374 60.892 61.300 -0.056 0.000 1.011 156 I CB 1.725 39.679 38.000 -0.078 0.000 1.462 156 I HN 0.699 nan 8.210 nan 0.000 0.476 157 N N 4.872 123.561 118.700 -0.017 0.000 2.725 157 N HA -0.199 4.541 4.740 0.000 0.000 0.251 157 N C -0.055 175.409 175.510 -0.077 0.000 1.031 157 N CA 1.648 54.685 53.050 -0.021 0.000 0.720 157 N CB -0.780 37.720 38.487 0.022 0.000 0.930 157 N HN 0.862 nan 8.380 nan 0.000 0.543 158 D N -3.075 117.276 120.400 -0.082 0.000 3.059 158 D HA -0.235 4.405 4.640 0.000 0.000 0.213 158 D C -0.372 175.821 176.300 -0.178 0.000 1.144 158 D CA 1.276 55.214 54.000 -0.103 0.000 0.975 158 D CB -0.538 40.212 40.800 -0.084 0.000 1.125 158 D HN 0.559 nan 8.370 nan 0.000 0.412 159 R N 0.203 120.553 120.500 -0.250 0.000 2.732 159 R HA 0.718 5.058 4.340 0.000 0.000 0.278 159 R C -0.060 176.107 176.300 -0.222 0.000 0.976 159 R CA -0.981 54.859 56.100 -0.435 0.000 0.963 159 R CB 1.413 31.114 30.300 -0.998 0.000 1.150 159 R HN 0.113 nan 8.270 nan 0.000 0.478 160 I N 0.425 120.922 120.570 -0.122 0.000 2.420 160 I HA 0.450 4.620 4.170 0.000 0.000 0.282 160 I C -0.457 175.779 176.117 0.198 0.000 1.019 160 I CA -0.306 61.020 61.300 0.043 0.000 1.130 160 I CB 1.519 39.558 38.000 0.065 0.000 1.262 160 I HN 0.670 nan 8.210 nan 0.000 0.454 161 G N 4.197 113.123 108.800 0.210 0.000 2.388 161 G HA2 0.473 4.433 3.960 0.000 0.000 0.330 161 G HA3 0.473 4.433 3.960 0.000 0.000 0.330 161 G C -0.802 174.176 174.900 0.130 0.000 1.142 161 G CA -0.594 44.666 45.100 0.266 0.000 0.908 161 G HN 0.617 nan 8.290 nan 0.000 0.473 162 S N 0.708 116.464 115.700 0.093 0.000 2.549 162 S HA 0.372 4.843 4.470 0.000 0.000 0.279 162 S C 1.767 176.272 174.600 -0.159 0.000 1.321 162 S CA 0.224 58.388 58.200 -0.061 0.000 1.054 162 S CB 0.926 64.030 63.200 -0.161 0.000 0.899 162 S HN 1.127 nan 8.310 nan 0.000 0.497 163 A N 4.823 127.498 122.820 -0.241 0.000 2.024 163 A HA -0.121 4.199 4.320 0.000 0.000 0.220 163 A C 2.077 179.495 177.584 -0.278 0.000 1.164 163 A CA 1.920 53.828 52.037 -0.214 0.000 0.643 163 A CB -0.590 18.312 19.000 -0.162 0.000 0.806 163 A HN 0.891 nan 8.150 nan 0.000 0.451 164 R N -1.526 118.577 120.500 -0.663 0.000 2.148 164 R HA -0.014 4.327 4.340 0.000 0.000 0.223 164 R C 1.324 177.181 176.300 -0.739 0.000 1.088 164 R CA 1.690 57.291 56.100 -0.830 0.000 0.985 164 R CB -0.547 29.264 30.300 -0.815 0.000 0.880 164 R HN 0.687 nan 8.270 nan 0.000 0.451 165 Y N -1.690 118.391 120.300 -0.365 0.000 2.559 165 Y HA 0.266 4.816 4.550 0.000 0.000 0.279 165 Y C 0.484 176.266 175.900 -0.196 0.000 1.117 165 Y CA -1.174 56.740 58.100 -0.310 0.000 1.263 165 Y CB 0.338 38.689 38.460 -0.182 0.000 1.230 165 Y HN -0.070 nan 8.280 nan 0.000 0.528 166 I N 1.244 121.870 120.570 0.093 0.000 2.752 166 I HA 0.017 4.188 4.170 0.000 0.000 0.287 166 I C 0.312 176.586 176.117 0.262 0.000 1.188 166 I CA 1.159 62.566 61.300 0.178 0.000 1.427 166 I CB 0.787 38.911 38.000 0.206 0.000 1.365 166 I HN -0.009 nan 8.210 nan 0.000 0.585 167 T N 6.265 120.981 114.554 0.270 0.000 2.889 167 T HA 0.291 4.642 4.350 0.000 0.000 0.315 167 T C -0.997 173.712 174.700 0.015 0.000 1.291 167 T CA -0.965 61.266 62.100 0.217 0.000 1.028 167 T CB 0.813 69.762 68.868 0.135 0.000 1.235 167 T HN 0.637 nan 8.240 nan 0.000 0.491 168 K N 2.353 122.627 120.400 -0.210 0.000 2.338 168 K HA 0.295 4.615 4.320 0.000 0.000 0.290 168 K C 1.327 177.751 176.600 -0.293 0.000 1.069 168 K CA 0.229 56.118 56.287 -0.663 0.000 0.941 168 K CB 0.336 32.472 32.500 -0.607 0.000 1.023 168 K HN 0.741 nan 8.250 nan 0.000 0.477 169 T N 0.500 114.903 114.554 -0.251 0.000 3.044 169 T HA 0.068 4.418 4.350 0.000 0.000 0.250 169 T C 0.478 175.113 174.700 -0.108 0.000 1.081 169 T CA -0.170 61.854 62.100 -0.126 0.000 1.040 169 T CB 0.076 68.898 68.868 -0.078 0.000 0.962 169 T HN 0.416 nan 8.240 nan 0.000 0.506 170 N N -0.039 118.576 118.700 -0.141 0.000 2.258 170 N HA 0.568 5.308 4.740 0.000 0.000 0.299 170 N C 0.947 176.400 175.510 -0.096 0.000 1.047 170 N CA 0.105 53.100 53.050 -0.092 0.000 0.814 170 N CB 2.207 40.656 38.487 -0.064 0.000 1.413 170 N HN 0.101 nan 8.380 nan 0.000 0.478 171 A N 1.956 124.739 122.820 -0.061 0.000 1.933 171 A HA -0.047 4.273 4.320 0.000 0.000 0.218 171 A C 1.126 178.695 177.584 -0.025 0.000 1.175 171 A CA 1.727 53.736 52.037 -0.047 0.000 0.628 171 A CB -0.009 18.969 19.000 -0.036 0.000 0.814 171 A HN 0.615 nan 8.150 nan 0.000 0.444 172 S N -1.468 114.224 115.700 -0.014 0.000 2.893 172 S HA 0.135 4.605 4.470 0.000 0.000 0.258 172 S C 0.358 174.973 174.600 0.024 0.000 1.034 172 S CA 0.172 58.381 58.200 0.015 0.000 1.167 172 S CB 0.301 63.514 63.200 0.021 0.000 1.137 172 S HN 0.744 nan 8.310 nan 0.000 0.650 173 T N -0.001 114.558 114.554 0.009 0.000 2.922 173 T HA 0.584 4.934 4.350 0.000 0.000 0.285 173 T C 1.251 175.976 174.700 0.042 0.000 1.005 173 T CA -0.764 61.349 62.100 0.021 0.000 1.061 173 T CB 0.787 69.662 68.868 0.012 0.000 1.007 173 T HN 0.021 nan 8.240 nan 0.000 0.502 174 L N 0.772 122.026 121.223 0.052 0.000 2.131 174 L HA -0.021 4.319 4.340 0.000 0.000 0.210 174 L C 1.954 178.884 176.870 0.099 0.000 1.092 174 L CA 1.381 56.266 54.840 0.074 0.000 0.759 174 L CB -0.410 41.681 42.059 0.052 0.000 0.903 174 L HN 0.824 nan 8.230 nan 0.000 0.435 175 D N -2.000 118.446 120.400 0.077 0.000 2.395 175 D HA -0.080 4.560 4.640 0.000 0.000 0.226 175 D C 1.594 177.951 176.300 0.095 0.000 1.146 175 D CA 0.260 54.319 54.000 0.098 0.000 0.830 175 D CB 0.112 40.956 40.800 0.074 0.000 0.958 175 D HN 0.016 nan 8.370 nan 0.000 0.501 176 T N -0.334 114.248 114.554 0.046 0.000 2.759 176 T HA -0.127 4.224 4.350 0.000 0.000 0.269 176 T C 0.326 174.929 174.700 -0.162 0.000 1.042 176 T CA 0.646 62.686 62.100 -0.100 0.000 1.140 176 T CB -0.449 68.276 68.868 -0.237 0.000 0.864 176 T HN 0.095 nan 8.240 nan 0.000 0.455 177 F N 2.678 122.688 119.950 0.100 0.000 2.471 177 F HA 0.484 5.011 4.527 0.000 0.000 0.365 177 F C 0.943 176.872 175.800 0.215 0.000 1.095 177 F CA -0.279 57.801 58.000 0.132 0.000 1.174 177 F CB 0.486 39.566 39.000 0.133 0.000 1.105 177 F HN -0.020 nan 8.300 nan 0.000 0.535 178 R N 1.844 122.487 120.500 0.238 0.000 2.710 178 R HA 0.786 5.126 4.340 0.000 0.000 0.270 178 R C -1.400 174.870 176.300 -0.050 0.000 1.021 178 R CA -1.312 54.834 56.100 0.076 0.000 0.889 178 R CB 1.936 32.251 30.300 0.024 0.000 1.243 178 R HN 0.501 nan 8.270 nan 0.000 0.464 179 A N 1.689 124.365 122.820 -0.240 0.000 2.842 179 A HA 0.262 4.582 4.320 0.000 0.000 0.339 179 A C 0.122 177.562 177.584 -0.240 0.000 1.177 179 A CA -0.712 51.211 52.037 -0.190 0.000 0.797 179 A CB 0.037 18.936 19.000 -0.168 0.000 1.094 179 A HN 0.758 nan 8.150 nan 0.000 0.474 180 N N 1.054 119.653 118.700 -0.169 0.000 2.049 180 N HA -0.202 4.538 4.740 0.000 0.000 0.198 180 N C 1.083 176.498 175.510 -0.158 0.000 1.030 180 N CA 1.953 54.916 53.050 -0.145 0.000 0.870 180 N CB 0.180 38.608 38.487 -0.098 0.000 1.045 180 N HN 0.707 nan 8.380 nan 0.000 0.434 181 E N 0.422 120.516 120.200 -0.177 0.000 2.318 181 E HA -0.033 4.317 4.350 0.000 0.000 0.193 181 E C 1.109 177.562 176.600 -0.245 0.000 0.998 181 E CA 0.549 56.838 56.400 -0.184 0.000 0.859 181 E CB 0.098 29.692 29.700 -0.176 0.000 0.812 181 E HN 0.470 nan 8.360 nan 0.000 0.492 182 E N -0.109 119.890 120.200 -0.335 0.000 2.460 182 E HA 0.235 4.585 4.350 0.000 0.000 0.200 182 E C 0.833 177.296 176.600 -0.228 0.000 1.011 182 E CA 0.472 56.628 56.400 -0.407 0.000 0.912 182 E CB 0.621 29.776 29.700 -0.908 0.000 0.953 182 E HN 0.213 nan 8.360 nan 0.000 0.494 183 G N 0.241 108.891 108.800 -0.249 0.000 2.750 183 G HA2 -0.296 3.664 3.960 0.000 0.000 0.228 183 G HA3 -0.296 3.664 3.960 0.000 0.000 0.228 183 G C -0.779 173.968 174.900 -0.255 0.000 1.367 183 G CA -0.452 44.492 45.100 -0.262 0.000 0.871 183 G HN 0.168 nan 8.290 nan 0.000 0.560 184 Y N -0.709 119.633 120.300 0.070 0.000 2.419 184 Y HA 0.560 5.110 4.550 0.000 0.000 0.328 184 Y C 1.828 177.802 175.900 0.123 0.000 1.162 184 Y CA -0.856 57.301 58.100 0.095 0.000 1.174 184 Y CB 1.333 39.839 38.460 0.076 0.000 1.228 184 Y HN 0.394 nan 8.280 nan 0.000 0.473 185 L N 1.335 122.753 121.223 0.326 0.000 2.141 185 L HA 0.073 4.413 4.340 0.000 0.000 0.209 185 L C 1.021 178.099 176.870 0.346 0.000 1.094 185 L CA 1.181 56.198 54.840 0.295 0.000 0.763 185 L CB -0.374 41.854 42.059 0.281 0.000 0.908 185 L HN 0.884 nan 8.230 nan 0.000 0.437 186 G N -1.260 107.705 108.800 0.275 0.000 2.430 186 G HA2 0.471 4.431 3.960 0.000 0.000 0.300 186 G HA3 0.471 4.431 3.960 0.000 0.000 0.300 186 G C -1.735 173.179 174.900 0.023 0.000 1.330 186 G CA 0.125 45.309 45.100 0.138 0.000 0.813 186 G HN -0.115 nan 8.290 nan 0.000 0.487 187 V N -2.654 117.243 119.914 -0.030 0.000 3.159 187 V HA 0.892 5.012 4.120 0.000 0.000 0.308 187 V C -1.149 174.932 176.094 -0.022 0.000 1.190 187 V CA -1.288 60.972 62.300 -0.066 0.000 1.037 187 V CB 1.846 33.630 31.823 -0.064 0.000 1.060 187 V HN 0.825 nan 8.190 nan 0.000 0.437 188 I N 3.544 124.093 120.570 -0.035 0.000 2.411 188 I HA 0.634 4.804 4.170 0.000 0.000 0.284 188 I C -0.854 175.282 176.117 0.032 0.000 1.012 188 I CA -0.233 61.068 61.300 0.002 0.000 1.119 188 I CB 1.605 39.575 38.000 -0.049 0.000 1.261 188 I HN 0.409 nan 8.210 nan 0.000 0.448 189 I N 4.723 125.367 120.570 0.124 0.000 2.533 189 I HA 0.411 4.581 4.170 0.000 0.000 0.290 189 I C 0.949 177.141 176.117 0.126 0.000 1.056 189 I CA -0.665 60.684 61.300 0.082 0.000 1.057 189 I CB 1.473 39.477 38.000 0.006 0.000 1.240 189 I HN 0.791 nan 8.210 nan 0.000 0.423 190 G N 5.979 114.814 108.800 0.059 0.000 2.305 190 G HA2 -0.316 3.644 3.960 0.000 0.000 0.287 190 G HA3 -0.316 3.644 3.960 0.000 0.000 0.287 190 G C 0.564 175.487 174.900 0.038 0.000 1.036 190 G CA 0.558 45.688 45.100 0.051 0.000 0.887 190 G HN 0.818 nan 8.290 nan 0.000 0.505 191 N N -2.026 116.686 118.700 0.020 0.000 2.741 191 N HA -0.197 4.543 4.740 0.000 0.000 0.251 191 N C 0.382 175.875 175.510 -0.029 0.000 1.112 191 N CA 1.991 55.038 53.050 -0.006 0.000 0.750 191 N CB -0.668 37.814 38.487 -0.009 0.000 1.119 191 N HN 1.094 nan 8.380 nan 0.000 0.561 192 R N 0.507 120.994 120.500 -0.023 0.000 2.621 192 R HA 0.600 4.940 4.340 0.000 0.000 0.292 192 R C -0.570 175.606 176.300 -0.207 0.000 0.969 192 R CA -0.583 55.430 56.100 -0.144 0.000 0.887 192 R CB 1.180 31.361 30.300 -0.198 0.000 1.180 192 R HN 0.062 nan 8.270 nan 0.000 0.450 193 I N 4.200 124.576 120.570 -0.323 0.000 2.365 193 I HA 0.231 4.402 4.170 0.000 0.000 0.291 193 I C -0.890 174.922 176.117 -0.508 0.000 1.004 193 I CA -0.601 60.491 61.300 -0.347 0.000 1.311 193 I CB 1.044 38.809 38.000 -0.392 0.000 1.401 193 I HN 0.589 nan 8.210 nan 0.000 0.491 194 Y N 5.670 125.826 120.300 -0.240 0.000 2.464 194 Y HA 0.363 4.913 4.550 0.000 0.000 0.326 194 Y C -0.613 175.198 175.900 -0.148 0.000 0.969 194 Y CA -0.678 57.344 58.100 -0.131 0.000 1.270 194 Y CB 0.710 39.132 38.460 -0.063 0.000 1.103 194 Y HN 0.347 nan 8.280 nan 0.000 0.491 195 Y N 2.870 123.238 120.300 0.114 0.000 2.336 195 Y HA 0.144 4.694 4.550 -0.000 0.000 0.335 195 Y C 1.073 177.039 175.900 0.109 0.000 1.046 195 Y CA -0.281 57.877 58.100 0.096 0.000 1.198 195 Y CB 1.192 39.686 38.460 0.057 0.000 1.182 195 Y HN 0.660 nan 8.280 nan 0.000 0.502 196 Q N 1.405 121.385 119.800 0.300 0.000 2.462 196 Q HA 0.195 4.535 4.340 0.000 0.000 0.224 196 Q C -0.230 175.870 176.000 0.167 0.000 0.911 196 Q CA 0.362 56.286 55.803 0.201 0.000 0.925 196 Q CB 0.697 29.539 28.738 0.174 0.000 1.063 196 Q HN 0.548 nan 8.270 nan 0.000 0.572 197 N N 0.435 119.245 118.700 0.183 0.000 2.357 197 N HA 0.413 5.153 4.740 0.000 0.000 0.284 197 N C -1.220 174.359 175.510 0.116 0.000 1.236 197 N CA -0.501 52.631 53.050 0.137 0.000 0.774 197 N CB 1.945 40.517 38.487 0.141 0.000 1.534 197 N HN -0.046 nan 8.380 nan 0.000 0.478 198 R N 0.751 121.306 120.500 0.090 0.000 2.439 198 R HA 0.438 4.778 4.340 0.000 0.000 0.310 198 R C -0.121 176.246 176.300 0.111 0.000 0.955 198 R CA -0.733 55.409 56.100 0.070 0.000 0.853 198 R CB 2.210 32.534 30.300 0.041 0.000 1.171 198 R HN 0.569 nan 8.270 nan 0.000 0.449 199 I N 2.173 122.820 120.570 0.129 0.000 2.710 199 I HA -0.086 4.084 4.170 0.000 0.000 0.286 199 I C 0.102 176.308 176.117 0.150 0.000 1.181 199 I CA 0.512 61.907 61.300 0.158 0.000 1.430 199 I CB 0.530 38.565 38.000 0.059 0.000 1.367 199 I HN 0.571 nan 8.210 nan 0.000 0.577 200 D N 8.086 128.579 120.400 0.155 0.000 3.110 200 D HA 0.239 4.879 4.640 0.000 0.000 0.254 200 D C -0.819 175.531 176.300 0.083 0.000 1.283 200 D CA 0.061 54.121 54.000 0.100 0.000 0.944 200 D CB 0.048 40.902 40.800 0.090 0.000 1.066 200 D HN 0.335 nan 8.370 nan 0.000 0.496 201 K N 0.134 120.577 120.400 0.072 0.000 2.522 201 K HA 0.401 4.721 4.320 0.000 0.000 0.275 201 K C -0.319 176.237 176.600 -0.073 0.000 1.006 201 K CA -0.839 55.462 56.287 0.023 0.000 0.890 201 K CB 1.537 34.089 32.500 0.086 0.000 1.475 201 K HN 0.054 nan 8.250 nan 0.000 0.441 202 L N 2.051 123.122 121.223 -0.254 0.000 2.395 202 L HA 0.335 4.675 4.340 0.000 0.000 0.269 202 L C 0.074 176.829 176.870 -0.191 0.000 1.133 202 L CA -0.010 54.575 54.840 -0.424 0.000 0.812 202 L CB 0.223 41.784 42.059 -0.829 0.000 1.125 202 L HN 0.785 nan 8.230 nan 0.000 0.452 203 H N -1.183 117.800 119.070 -0.146 0.000 2.917 203 H HA 0.324 4.880 4.556 0.000 0.000 0.299 203 H C 0.243 175.457 175.328 -0.190 0.000 1.418 203 H CA -0.513 55.389 56.048 -0.244 0.000 1.138 203 H CB 0.251 29.609 29.762 -0.674 0.000 1.830 203 H HN 0.659 nan 8.280 nan 0.000 0.514 204 T N -2.017 112.551 114.554 0.024 0.000 8.188 204 T HA -0.412 3.938 4.350 0.000 0.000 0.253 204 T C 1.815 176.510 174.700 -0.008 0.000 1.618 204 T CA 4.056 66.174 62.100 0.030 0.000 1.500 204 T CB -2.509 66.425 68.868 0.111 0.000 1.763 204 T HN 1.567 nan 8.240 nan 0.000 0.450 205 T N 0.121 114.669 114.554 -0.010 0.000 2.977 205 T HA 0.010 4.360 4.350 0.000 0.000 0.271 205 T C 1.676 176.332 174.700 -0.073 0.000 1.105 205 T CA 1.430 63.507 62.100 -0.039 0.000 1.116 205 T CB -0.436 68.413 68.868 -0.031 0.000 0.878 205 T HN 0.811 nan 8.240 nan 0.000 0.509 206 R N 0.685 121.114 120.500 -0.118 0.000 2.546 206 R HA 0.378 4.718 4.340 0.000 0.000 0.320 206 R C 0.345 176.587 176.300 -0.096 0.000 1.021 206 R CA -0.182 55.838 56.100 -0.135 0.000 1.088 206 R CB 0.601 30.775 30.300 -0.209 0.000 1.278 206 R HN 0.251 nan 8.270 nan 0.000 0.557 207 S N 0.540 116.218 115.700 -0.036 0.000 2.554 207 S HA 0.154 4.624 4.470 0.000 0.000 0.278 207 S C 1.300 175.826 174.600 -0.124 0.000 1.242 207 S CA -0.784 57.450 58.200 0.058 0.000 1.051 207 S CB 1.540 64.808 63.200 0.114 0.000 0.986 207 S HN 0.151 nan 8.310 nan 0.000 0.502 208 V N 2.668 122.376 119.914 -0.345 0.000 3.541 208 V HA 0.402 4.523 4.120 0.000 0.000 0.267 208 V C 0.164 175.945 176.094 -0.521 0.000 1.213 208 V CA 0.231 62.270 62.300 -0.434 0.000 1.149 208 V CB -1.284 30.252 31.823 -0.478 0.000 0.822 208 V HN 0.697 nan 8.190 nan 0.000 0.462 209 F N 2.334 122.122 119.950 -0.270 0.000 2.438 209 F HA 0.565 5.092 4.527 0.000 0.000 0.360 209 F C 0.316 175.991 175.800 -0.208 0.000 1.118 209 F CA -0.334 57.487 58.000 -0.299 0.000 1.164 209 F CB 0.458 39.181 39.000 -0.461 0.000 1.131 209 F HN 0.099 nan 8.300 nan 0.000 0.527 210 D N 2.841 123.249 120.400 0.013 0.000 2.502 210 D HA 0.411 5.052 4.640 0.000 0.000 0.249 210 D C -0.027 176.283 176.300 0.017 0.000 1.092 210 D CA -0.575 53.424 54.000 -0.002 0.000 0.839 210 D CB 1.885 42.679 40.800 -0.010 0.000 1.264 210 D HN 0.263 nan 8.370 nan 0.000 0.511 211 V N 1.531 121.459 119.914 0.022 0.000 3.253 211 V HA 0.354 4.474 4.120 0.000 0.000 0.320 211 V C 1.487 177.623 176.094 0.071 0.000 1.442 211 V CA -0.293 62.042 62.300 0.058 0.000 1.097 211 V CB -0.071 31.811 31.823 0.099 0.000 1.008 211 V HN 0.409 nan 8.190 nan 0.000 0.463 212 R N 1.634 122.165 120.500 0.052 0.000 2.293 212 R HA 0.074 4.414 4.340 0.000 0.000 0.219 212 R C 1.853 178.182 176.300 0.047 0.000 1.091 212 R CA 1.318 57.449 56.100 0.051 0.000 1.004 212 R CB -0.096 30.226 30.300 0.037 0.000 0.865 212 R HN 0.651 nan 8.270 nan 0.000 0.469 213 G N -0.396 108.430 108.800 0.045 0.000 3.393 213 G HA2 0.229 4.189 3.960 0.000 0.000 0.255 213 G HA3 0.229 4.189 3.960 0.000 0.000 0.255 213 G C -0.284 174.643 174.900 0.046 0.000 1.097 213 G CA -0.238 44.886 45.100 0.040 0.000 0.780 213 G HN -0.083 nan 8.290 nan 0.000 0.540 214 L N -0.161 121.096 121.223 0.058 0.000 2.303 214 L HA 0.607 4.947 4.340 0.000 0.000 0.266 214 L C 1.190 178.098 176.870 0.064 0.000 1.011 214 L CA -0.294 54.584 54.840 0.062 0.000 0.818 214 L CB 2.205 44.309 42.059 0.077 0.000 1.326 214 L HN 0.055 nan 8.230 nan 0.000 0.435 215 T N -4.390 110.197 114.554 0.056 0.000 3.058 215 T HA 0.396 4.746 4.350 0.000 0.000 0.278 215 T C 0.370 175.097 174.700 0.044 0.000 0.974 215 T CA 0.139 62.268 62.100 0.048 0.000 0.893 215 T CB 0.247 69.137 68.868 0.037 0.000 1.138 215 T HN 0.402 nan 8.240 nan 0.000 0.529 216 S N -0.345 115.386 115.700 0.051 0.000 2.611 216 S HA 0.762 5.233 4.470 0.000 0.000 0.268 216 S C -2.137 172.500 174.600 0.062 0.000 1.156 216 S CA -0.831 57.396 58.200 0.044 0.000 0.817 216 S CB 1.093 64.314 63.200 0.035 0.000 1.122 216 S HN 0.358 nan 8.310 nan 0.000 0.466 217 L N 1.766 123.025 121.223 0.060 0.000 2.333 217 L HA 0.617 4.957 4.340 0.000 0.000 0.263 217 L C -2.344 174.563 176.870 0.061 0.000 1.014 217 L CA -2.287 52.599 54.840 0.076 0.000 0.820 217 L CB 1.734 43.859 42.059 0.110 0.000 1.352 217 L HN 0.486 nan 8.230 nan 0.000 0.421 218 P HA 0.026 nan 4.420 nan 0.000 0.266 218 P C -1.008 176.327 177.300 0.057 0.000 1.195 218 P CA -0.229 62.907 63.100 0.058 0.000 0.768 218 P CB 0.417 32.154 31.700 0.062 0.000 0.838 219 K N 2.337 122.769 120.400 0.054 0.000 2.379 219 K HA 0.309 4.630 4.320 0.000 0.000 0.284 219 K C -1.129 175.505 176.600 0.057 0.000 1.044 219 K CA -0.198 56.121 56.287 0.052 0.000 0.974 219 K CB 0.215 32.747 32.500 0.053 0.000 0.962 219 K HN 0.174 nan 8.250 nan 0.000 0.474 220 V N 4.552 124.499 119.914 0.055 0.000 2.623 220 V HA 0.235 4.355 4.120 0.000 0.000 0.304 220 V C -0.879 175.245 176.094 0.050 0.000 1.054 220 V CA -0.992 61.344 62.300 0.060 0.000 0.882 220 V CB 1.967 33.836 31.823 0.076 0.000 1.002 220 V HN 0.856 nan 8.190 nan 0.000 0.424 221 D N 3.278 123.703 120.400 0.042 0.000 2.340 221 D HA 0.650 5.290 4.640 0.000 0.000 0.243 221 D C -0.639 175.679 176.300 0.031 0.000 0.988 221 D CA -0.298 53.718 54.000 0.026 0.000 0.959 221 D CB 2.777 43.579 40.800 0.004 0.000 1.226 221 D HN 0.332 nan 8.370 nan 0.000 0.509 222 I N 1.474 122.062 120.570 0.029 0.000 2.406 222 I HA 0.310 4.480 4.170 0.000 0.000 0.290 222 I C -0.479 175.662 176.117 0.040 0.000 0.999 222 I CA -0.620 60.710 61.300 0.050 0.000 1.124 222 I CB 1.494 39.535 38.000 0.068 0.000 1.289 222 I HN 0.020 nan 8.210 nan 0.000 0.441 223 L N 6.102 127.355 121.223 0.049 0.000 2.322 223 L HA 0.439 4.779 4.340 0.000 0.000 0.281 223 L C -0.706 176.288 176.870 0.207 0.000 1.014 223 L CA -0.827 54.038 54.840 0.042 0.000 0.815 223 L CB 1.756 43.679 42.059 -0.227 0.000 1.247 223 L HN 0.440 nan 8.230 nan 0.000 0.421 224 Y N 1.260 121.624 120.300 0.107 0.000 2.301 224 Y HA 0.495 5.045 4.550 0.000 0.000 0.328 224 Y C 0.677 176.772 175.900 0.325 0.000 1.242 224 Y CA -0.090 58.102 58.100 0.154 0.000 1.323 224 Y CB 1.649 40.187 38.460 0.130 0.000 1.266 224 Y HN 0.516 nan 8.280 nan 0.000 0.527 225 G N 3.768 112.496 108.800 -0.121 0.000 2.470 225 G HA2 0.546 4.507 3.960 0.000 0.000 0.320 225 G HA3 0.546 4.507 3.960 0.000 0.000 0.320 225 G C -2.166 172.837 174.900 0.172 0.000 1.245 225 G CA -0.439 44.698 45.100 0.061 0.000 0.935 225 G HN 0.694 nan 8.290 nan 0.000 0.476 226 Y N -1.591 118.752 120.300 0.072 0.000 2.774 226 Y HA 0.488 5.038 4.550 0.000 0.000 0.346 226 Y C -0.349 175.602 175.900 0.084 0.000 1.222 226 Y CA -1.637 56.514 58.100 0.085 0.000 1.088 226 Y CB 0.483 39.050 38.460 0.177 0.000 1.354 226 Y HN 0.511 nan 8.280 nan 0.000 0.455 227 Q N 1.943 121.845 119.800 0.170 0.000 2.286 227 Q HA 0.103 4.443 4.340 0.000 0.000 0.290 227 Q C -0.582 175.429 176.000 0.018 0.000 1.049 227 Q CA 1.473 57.318 55.803 0.070 0.000 0.923 227 Q CB 0.046 28.849 28.738 0.107 0.000 1.183 227 Q HN 0.759 nan 8.270 nan 0.000 0.383 228 D N 0.899 121.265 120.400 -0.057 0.000 3.041 228 D HA -0.138 4.502 4.640 0.000 0.000 0.220 228 D C -0.703 175.468 176.300 -0.216 0.000 1.157 228 D CA 1.130 55.095 54.000 -0.058 0.000 0.876 228 D CB -0.912 39.922 40.800 0.057 0.000 1.107 228 D HN 0.751 nan 8.370 nan 0.000 0.422 229 D N 0.803 120.891 120.400 -0.520 0.000 2.493 229 D HA 0.137 4.777 4.640 0.000 0.000 0.240 229 D C -2.097 174.043 176.300 -0.268 0.000 1.142 229 D CA -0.807 52.745 54.000 -0.746 0.000 0.872 229 D CB 0.416 40.773 40.800 -0.739 0.000 1.173 229 D HN 0.117 nan 8.370 nan 0.000 0.467 230 P HA 0.088 nan 4.420 nan 0.000 0.279 230 P C 0.314 177.539 177.300 -0.126 0.000 1.239 230 P CA -0.324 62.665 63.100 -0.185 0.000 0.789 230 P CB 1.544 32.961 31.700 -0.472 0.000 0.933 231 E N 2.562 122.758 120.200 -0.006 0.000 2.152 231 E HA -0.187 4.163 4.350 0.000 0.000 0.192 231 E C 1.620 178.307 176.600 0.146 0.000 0.983 231 E CA 0.770 57.215 56.400 0.074 0.000 0.818 231 E CB -0.444 29.274 29.700 0.029 0.000 0.758 231 E HN 0.596 nan 8.360 nan 0.000 0.467 232 Y N -0.310 120.065 120.300 0.125 0.000 2.384 232 Y HA -0.154 4.396 4.550 0.001 0.000 0.289 232 Y C 1.708 177.674 175.900 0.110 0.000 1.152 232 Y CA 0.715 58.878 58.100 0.106 0.000 1.258 232 Y CB -0.418 38.087 38.460 0.074 0.000 0.979 232 Y HN -0.019 nan 8.280 nan 0.000 0.549 233 L N -0.936 120.121 121.223 -0.277 0.000 2.156 233 L HA -0.147 4.194 4.340 0.000 0.000 0.208 233 L C 1.990 178.801 176.870 -0.097 0.000 1.095 233 L CA 1.098 55.824 54.840 -0.190 0.000 0.770 233 L CB -0.576 41.267 42.059 -0.360 0.000 0.914 233 L HN 0.243 nan 8.230 nan 0.000 0.439 234 Y N 0.047 120.326 120.300 -0.035 0.000 2.242 234 Y HA -0.220 4.330 4.550 0.000 0.000 0.291 234 Y C 2.445 178.369 175.900 0.040 0.000 1.137 234 Y CA 1.040 59.138 58.100 -0.003 0.000 1.181 234 Y CB -0.349 38.090 38.460 -0.034 0.000 0.989 234 Y HN 0.188 nan 8.280 nan 0.000 0.527 235 D N -0.097 120.437 120.400 0.223 0.000 2.104 235 D HA -0.202 4.438 4.640 0.000 0.000 0.194 235 D C 2.297 178.701 176.300 0.174 0.000 0.994 235 D CA 1.543 55.649 54.000 0.176 0.000 0.830 235 D CB -0.558 40.349 40.800 0.179 0.000 0.959 235 D HN 0.333 nan 8.370 nan 0.000 0.452 236 A N 1.167 124.102 122.820 0.191 0.000 1.883 236 A HA -0.091 4.229 4.320 0.000 0.000 0.217 236 A C 2.345 180.067 177.584 0.229 0.000 1.186 236 A CA 2.543 54.712 52.037 0.220 0.000 0.624 236 A CB -0.829 18.269 19.000 0.163 0.000 0.822 236 A HN 0.249 nan 8.150 nan 0.000 0.444 237 A N 0.014 122.901 122.820 0.112 0.000 1.865 237 A HA -0.120 4.200 4.320 0.000 0.000 0.217 237 A C 2.141 179.804 177.584 0.132 0.000 1.191 237 A CA 1.614 53.703 52.037 0.087 0.000 0.623 237 A CB -0.707 18.300 19.000 0.012 0.000 0.826 237 A HN 0.507 nan 8.150 nan 0.000 0.444 238 I N -0.594 120.050 120.570 0.124 0.000 2.163 238 I HA -0.348 3.822 4.170 0.000 0.000 0.243 238 I C 2.835 179.010 176.117 0.096 0.000 1.085 238 I CA 2.006 63.368 61.300 0.104 0.000 1.347 238 I CB -0.423 37.636 38.000 0.098 0.000 1.044 238 I HN 0.544 nan 8.210 nan 0.000 0.408 239 Q N 0.395 120.264 119.800 0.114 0.000 2.170 239 Q HA -0.240 4.101 4.340 0.000 0.000 0.203 239 Q C 1.326 177.296 176.000 -0.051 0.000 0.976 239 Q CA 1.623 57.451 55.803 0.042 0.000 0.858 239 Q CB -0.004 28.767 28.738 0.055 0.000 0.907 239 Q HN 0.595 nan 8.270 nan 0.000 0.433 240 H N -1.370 117.722 119.070 0.035 0.000 2.538 240 H HA 0.267 4.824 4.556 0.000 0.000 0.286 240 H C 0.559 175.904 175.328 0.028 0.000 1.035 240 H CA 0.619 56.685 56.048 0.030 0.000 1.169 240 H CB 0.508 30.288 29.762 0.029 0.000 1.417 240 H HN 0.459 nan 8.280 nan 0.000 0.567 241 G N 0.874 109.727 108.800 0.089 0.000 2.198 241 G HA2 -0.287 3.673 3.960 0.000 0.000 0.257 241 G HA3 -0.287 3.673 3.960 0.000 0.000 0.257 241 G C 0.430 175.373 174.900 0.072 0.000 1.042 241 G CA 0.255 45.394 45.100 0.065 0.000 0.791 241 G HN 0.494 nan 8.290 nan 0.000 0.502 242 V N -3.054 116.909 119.914 0.081 0.000 2.963 242 V HA 0.602 4.723 4.120 0.000 0.000 0.306 242 V C 1.293 177.423 176.094 0.061 0.000 1.077 242 V CA 0.194 62.535 62.300 0.069 0.000 1.124 242 V CB 1.301 33.163 31.823 0.065 0.000 0.987 242 V HN 0.078 nan 8.190 nan 0.000 0.487 243 K N 2.063 122.498 120.400 0.058 0.000 2.354 243 K HA 0.368 4.688 4.320 0.000 0.000 0.194 243 K C 0.571 177.206 176.600 0.058 0.000 1.045 243 K CA 0.980 57.300 56.287 0.056 0.000 1.026 243 K CB 0.997 33.531 32.500 0.057 0.000 0.866 243 K HN 1.027 nan 8.250 nan 0.000 0.530 244 G N 0.493 109.329 108.800 0.061 0.000 2.704 244 G HA2 0.640 4.600 3.960 0.000 0.000 0.293 244 G HA3 0.640 4.600 3.960 0.000 0.000 0.293 244 G C -1.489 173.449 174.900 0.063 0.000 1.421 244 G CA -0.612 44.525 45.100 0.062 0.000 0.870 244 G HN -0.018 nan 8.290 nan 0.000 0.492 245 I N 0.811 121.420 120.570 0.066 0.000 2.499 245 I HA 0.340 4.510 4.170 0.000 0.000 0.288 245 I C -0.565 175.605 176.117 0.088 0.000 1.048 245 I CA -1.006 60.336 61.300 0.070 0.000 1.062 245 I CB 2.439 40.486 38.000 0.080 0.000 1.238 245 I HN 0.158 nan 8.210 nan 0.000 0.426 246 V N 6.438 126.409 119.914 0.095 0.000 2.394 246 V HA 0.203 4.324 4.120 0.000 0.000 0.282 246 V C -0.833 175.357 176.094 0.160 0.000 1.031 246 V CA -0.556 61.813 62.300 0.116 0.000 0.881 246 V CB 1.382 33.274 31.823 0.114 0.000 0.982 246 V HN 0.469 nan 8.190 nan 0.000 0.451 247 Y N 5.036 125.354 120.300 0.031 0.000 2.385 247 Y HA 0.619 5.169 4.550 0.000 0.000 0.341 247 Y C 0.466 176.370 175.900 0.007 0.000 0.965 247 Y CA -1.472 56.647 58.100 0.031 0.000 1.180 247 Y CB 1.033 39.530 38.460 0.062 0.000 1.139 247 Y HN 0.658 nan 8.280 nan 0.000 0.502 248 A N 6.080 128.705 122.820 -0.325 0.000 2.990 248 A HA 0.483 4.803 4.320 0.000 0.000 0.282 248 A C 0.842 177.884 177.584 -0.904 0.000 1.688 248 A CA 0.177 51.961 52.037 -0.423 0.000 1.391 248 A CB -1.239 17.649 19.000 -0.186 0.000 1.112 248 A HN 0.988 nan 8.150 nan 0.000 0.588 249 G N 1.009 109.105 108.800 -1.173 0.000 2.606 249 G HA2 0.441 4.401 3.960 0.000 0.000 0.252 249 G HA3 0.441 4.401 3.960 0.000 0.000 0.252 249 G C 0.250 174.835 174.900 -0.525 0.000 1.206 249 G CA -0.725 43.601 45.100 -1.290 0.000 0.861 249 G HN 0.624 nan 8.290 nan 0.000 0.561 250 M N 1.377 120.810 119.600 -0.278 0.000 2.228 250 M HA 0.316 4.796 4.480 0.000 0.000 0.351 250 M C 1.453 177.705 176.300 -0.080 0.000 1.233 250 M CA 1.156 56.379 55.300 -0.129 0.000 1.129 250 M CB 0.479 33.066 32.600 -0.021 0.000 1.604 250 M HN 1.051 nan 8.290 nan 0.000 0.457 251 G N 2.277 111.036 108.800 -0.068 0.000 2.614 251 G HA2 -0.305 3.655 3.960 0.000 0.000 0.303 251 G HA3 -0.305 3.655 3.960 0.000 0.000 0.303 251 G C 0.212 175.087 174.900 -0.041 0.000 1.270 251 G CA 0.139 45.214 45.100 -0.040 0.000 0.988 251 G HN 1.106 nan 8.290 nan 0.000 0.551 252 A N 0.767 123.580 122.820 -0.013 0.000 3.074 252 A HA 0.618 4.938 4.320 0.000 0.000 0.251 252 A C 1.976 179.573 177.584 0.022 0.000 1.695 252 A CA 1.369 53.406 52.037 0.001 0.000 1.343 252 A CB -1.359 17.648 19.000 0.011 0.000 1.078 252 A HN 2.814 nan 8.150 nan 0.000 0.644 253 G N 0.251 109.055 108.800 0.006 0.000 2.225 253 G HA2 -0.248 3.712 3.960 0.000 0.000 0.267 253 G HA3 -0.248 3.712 3.960 0.000 0.000 0.267 253 G C 0.394 175.419 174.900 0.209 0.000 1.024 253 G CA 0.453 45.608 45.100 0.093 0.000 0.784 253 G HN 0.789 nan 8.290 nan 0.000 0.507 254 S N -1.102 114.680 115.700 0.137 0.000 2.562 254 S HA 0.476 4.946 4.470 0.000 0.000 0.281 254 S C 0.547 175.267 174.600 0.201 0.000 1.333 254 S CA 0.058 58.330 58.200 0.119 0.000 1.052 254 S CB 1.942 65.178 63.200 0.060 0.000 0.884 254 S HN 0.822 nan 8.310 nan 0.000 0.506 255 V N 2.683 122.639 119.914 0.070 0.000 2.540 255 V HA 0.487 4.607 4.120 0.000 0.000 0.302 255 V C 0.393 176.452 176.094 -0.059 0.000 1.035 255 V CA -0.994 61.285 62.300 -0.035 0.000 0.873 255 V CB 1.683 33.388 31.823 -0.197 0.000 0.992 255 V HN 0.988 nan 8.190 nan 0.000 0.428 256 S N 3.076 118.735 115.700 -0.068 0.000 2.624 256 S HA 0.258 4.728 4.470 0.000 0.000 0.263 256 S C 1.457 175.991 174.600 -0.110 0.000 1.287 256 S CA 0.032 58.189 58.200 -0.072 0.000 0.990 256 S CB 1.434 64.591 63.200 -0.071 0.000 0.950 256 S HN 1.322 nan 8.310 nan 0.000 0.561 257 V N -0.280 119.581 119.914 -0.088 0.000 2.392 257 V HA -0.163 3.958 4.120 0.000 0.000 0.249 257 V C 2.420 178.438 176.094 -0.127 0.000 1.059 257 V CA 1.704 63.947 62.300 -0.095 0.000 1.051 257 V CB -1.284 30.500 31.823 -0.065 0.000 0.658 257 V HN 0.856 nan 8.190 nan 0.000 0.455 258 R N 1.198 121.623 120.500 -0.124 0.000 2.090 258 R HA 0.100 4.441 4.340 0.000 0.000 0.228 258 R C 2.572 178.719 176.300 -0.255 0.000 1.110 258 R CA 1.272 57.288 56.100 -0.141 0.000 0.973 258 R CB -0.828 29.416 30.300 -0.094 0.000 0.869 258 R HN 0.614 nan 8.270 nan 0.000 0.440 259 G N 1.150 109.781 108.800 -0.283 0.000 2.408 259 G HA2 -0.182 3.779 3.960 0.000 0.000 0.217 259 G HA3 -0.182 3.779 3.960 0.000 0.000 0.217 259 G C 1.448 175.981 174.900 -0.612 0.000 1.150 259 G CA 0.369 45.169 45.100 -0.500 0.000 0.776 259 G HN 0.126 nan 8.290 nan 0.000 0.542 260 I N 1.292 121.639 120.570 -0.372 0.000 2.226 260 I HA -0.164 4.006 4.170 0.000 0.000 0.245 260 I C 3.292 179.232 176.117 -0.295 0.000 1.100 260 I CA 0.930 62.050 61.300 -0.300 0.000 1.374 260 I CB -0.226 37.661 38.000 -0.187 0.000 1.057 260 I HN 0.246 nan 8.210 nan 0.000 0.413 261 A N 0.991 123.653 122.820 -0.263 0.000 1.908 261 A HA -0.149 4.171 4.320 0.000 0.000 0.218 261 A C 2.429 179.853 177.584 -0.266 0.000 1.181 261 A CA 2.000 53.913 52.037 -0.207 0.000 0.627 261 A CB -1.409 17.503 19.000 -0.146 0.000 0.818 261 A HN 0.466 nan 8.150 nan 0.000 0.445 262 G N -0.854 107.664 108.800 -0.469 0.000 2.408 262 G HA2 -0.183 3.778 3.960 0.000 0.000 0.217 262 G HA3 -0.183 3.778 3.960 0.000 0.000 0.217 262 G C 1.638 176.253 174.900 -0.476 0.000 1.150 262 G CA 1.113 45.874 45.100 -0.565 0.000 0.776 262 G HN 0.470 nan 8.290 nan 0.000 0.542 263 M N -0.037 119.211 119.600 -0.586 0.000 2.175 263 M HA 0.016 4.496 4.480 0.000 0.000 0.264 263 M C 2.790 179.002 176.300 -0.147 0.000 1.063 263 M CA 0.868 56.002 55.300 -0.276 0.000 1.119 263 M CB -0.202 32.227 32.600 -0.284 0.000 1.377 263 M HN 0.052 nan 8.290 nan 0.000 0.415 264 R N 0.908 121.311 120.500 -0.161 0.000 2.083 264 R HA -0.113 4.227 4.340 0.000 0.000 0.237 264 R C 2.001 178.265 176.300 -0.061 0.000 1.137 264 R CA 1.452 57.494 56.100 -0.097 0.000 0.951 264 R CB -0.758 29.484 30.300 -0.096 0.000 0.851 264 R HN 0.464 nan 8.270 nan 0.000 0.434 265 K N 0.403 120.766 120.400 -0.062 0.000 2.057 265 K HA -0.072 4.248 4.320 0.000 0.000 0.207 265 K C 2.197 178.801 176.600 0.006 0.000 1.049 265 K CA 1.438 57.713 56.287 -0.019 0.000 0.931 265 K CB -0.198 32.299 32.500 -0.005 0.000 0.714 265 K HN 0.146 nan 8.250 nan 0.000 0.440 266 A N 1.507 124.337 122.820 0.017 0.000 1.877 266 A HA -0.141 4.179 4.320 0.000 0.000 0.216 266 A C 2.144 179.742 177.584 0.024 0.000 1.186 266 A CA 1.280 53.345 52.037 0.047 0.000 0.620 266 A CB -0.674 18.378 19.000 0.087 0.000 0.822 266 A HN 0.155 nan 8.150 nan 0.000 0.443 267 L N -0.612 120.612 121.223 0.002 0.000 2.046 267 L HA -0.210 4.130 4.340 0.000 0.000 0.208 267 L C 2.505 179.374 176.870 -0.001 0.000 1.077 267 L CA 1.649 56.486 54.840 -0.003 0.000 0.747 267 L CB -0.653 41.394 42.059 -0.020 0.000 0.896 267 L HN 0.478 nan 8.230 nan 0.000 0.432 268 E N -0.113 120.085 120.200 -0.004 0.000 2.265 268 E HA -0.160 4.190 4.350 0.000 0.000 0.196 268 E C 1.419 178.023 176.600 0.007 0.000 0.996 268 E CA 0.584 56.983 56.400 -0.001 0.000 0.832 268 E CB 0.106 29.803 29.700 -0.005 0.000 0.756 268 E HN 0.267 nan 8.360 nan 0.000 0.491 269 K N -0.390 120.018 120.400 0.014 0.000 2.387 269 K HA 0.089 4.410 4.320 0.000 0.000 0.198 269 K C 0.936 177.549 176.600 0.022 0.000 1.022 269 K CA 0.540 56.839 56.287 0.020 0.000 1.128 269 K CB 1.026 33.542 32.500 0.028 0.000 0.853 269 K HN 0.256 nan 8.250 nan 0.000 0.523 270 G N 1.036 109.847 108.800 0.019 0.000 2.159 270 G HA2 -0.244 3.716 3.960 0.000 0.000 0.256 270 G HA3 -0.244 3.716 3.960 0.000 0.000 0.256 270 G C 0.205 175.121 174.900 0.027 0.000 0.977 270 G CA 0.219 45.332 45.100 0.020 0.000 0.652 270 G HN 0.132 nan 8.290 nan 0.000 0.531 271 V N 1.042 120.975 119.914 0.031 0.000 2.530 271 V HA 0.430 4.550 4.120 0.000 0.000 0.282 271 V C 1.100 177.213 176.094 0.032 0.000 1.048 271 V CA -0.519 61.804 62.300 0.039 0.000 0.997 271 V CB 1.745 33.599 31.823 0.052 0.000 0.987 271 V HN 0.230 nan 8.190 nan 0.000 0.477 272 V N 6.088 126.022 119.914 0.033 0.000 2.432 272 V HA 0.224 4.345 4.120 0.000 0.000 0.271 272 V C 0.141 176.245 176.094 0.018 0.000 1.046 272 V CA -0.252 62.059 62.300 0.019 0.000 0.945 272 V CB 1.458 33.294 31.823 0.022 0.000 0.992 272 V HN 0.611 nan 8.190 nan 0.000 0.471 273 V N 6.830 126.746 119.914 0.003 0.000 2.394 273 V HA 0.465 4.585 4.120 0.000 0.000 0.282 273 V C -0.009 176.069 176.094 -0.028 0.000 1.031 273 V CA -0.467 61.841 62.300 0.013 0.000 0.881 273 V CB 1.460 33.292 31.823 0.015 0.000 0.982 273 V HN 0.870 nan 8.190 nan 0.000 0.451 274 M N 6.530 126.117 119.600 -0.021 0.000 2.125 274 M HA 0.500 4.981 4.480 0.000 0.000 0.321 274 M C -0.459 175.851 176.300 0.016 0.000 0.983 274 M CA -0.309 54.931 55.300 -0.100 0.000 0.934 274 M CB 1.138 33.615 32.600 -0.205 0.000 1.542 274 M HN 0.494 nan 8.290 nan 0.000 0.424 275 R N 3.035 123.551 120.500 0.026 0.000 2.196 275 R HA 0.478 4.818 4.340 0.000 0.000 0.340 275 R C -0.251 176.090 176.300 0.068 0.000 1.043 275 R CA -0.268 55.917 56.100 0.143 0.000 0.883 275 R CB 1.047 31.448 30.300 0.168 0.000 1.078 275 R HN 0.847 nan 8.270 nan 0.000 0.462 276 S N 1.171 116.896 115.700 0.041 0.000 2.694 276 S HA 0.497 4.968 4.470 0.000 0.000 0.286 276 S C -0.461 174.079 174.600 -0.101 0.000 1.080 276 S CA -0.420 57.779 58.200 -0.001 0.000 0.953 276 S CB 1.816 65.033 63.200 0.029 0.000 1.313 276 S HN 0.507 nan 8.310 nan 0.000 0.555 277 T N -0.340 114.149 114.554 -0.107 0.000 2.916 277 T HA 0.428 4.778 4.350 0.000 0.000 0.305 277 T C 0.511 175.110 174.700 -0.169 0.000 1.119 277 T CA -0.641 61.359 62.100 -0.165 0.000 1.008 277 T CB 1.255 70.068 68.868 -0.091 0.000 1.129 277 T HN 0.701 nan 8.240 nan 0.000 0.480 278 R N 1.674 122.022 120.500 -0.254 0.000 2.276 278 R HA 0.062 4.402 4.340 0.000 0.000 0.196 278 R C 1.738 177.991 176.300 -0.080 0.000 0.961 278 R CA 1.397 57.368 56.100 -0.216 0.000 1.024 278 R CB -0.874 29.120 30.300 -0.510 0.000 0.940 278 R HN 0.680 nan 8.270 nan 0.000 0.480 279 T N -2.643 111.863 114.554 -0.081 0.000 2.720 279 T HA 0.010 4.361 4.350 0.000 0.000 0.268 279 T C 1.749 176.435 174.700 -0.023 0.000 1.037 279 T CA 1.549 63.623 62.100 -0.042 0.000 1.144 279 T CB -0.263 68.579 68.868 -0.043 0.000 0.864 279 T HN 0.534 nan 8.240 nan 0.000 0.444 280 G N 1.080 109.866 108.800 -0.024 0.000 2.316 280 G HA2 -0.123 3.837 3.960 0.000 0.000 0.203 280 G HA3 -0.123 3.837 3.960 0.000 0.000 0.203 280 G C -0.041 174.842 174.900 -0.028 0.000 0.999 280 G CA -0.024 45.066 45.100 -0.017 0.000 0.649 280 G HN 0.749 nan 8.290 nan 0.000 0.489 281 N N -0.159 118.520 118.700 -0.036 0.000 2.825 281 N HA 0.568 5.308 4.740 0.000 0.000 0.253 281 N C 0.099 175.584 175.510 -0.043 0.000 1.426 281 N CA 0.385 53.406 53.050 -0.049 0.000 0.851 281 N CB 1.954 40.405 38.487 -0.059 0.000 1.470 281 N HN 1.560 nan 8.380 nan 0.000 0.517 282 G N 0.103 108.873 108.800 -0.050 0.000 2.655 282 G HA2 -0.108 3.853 3.960 0.000 0.000 0.680 282 G HA3 -0.108 3.853 3.960 0.000 0.000 0.680 282 G C -1.323 173.571 174.900 -0.009 0.000 1.302 282 G CA -0.888 44.192 45.100 -0.034 0.000 0.872 282 G HN 0.395 nan 8.290 nan 0.000 0.540 283 I N 0.369 120.942 120.570 0.004 0.000 2.353 283 I HA 0.413 4.583 4.170 0.000 0.000 0.293 283 I C 0.754 176.895 176.117 0.039 0.000 0.992 283 I CA -0.690 60.631 61.300 0.035 0.000 1.268 283 I CB 1.151 39.174 38.000 0.039 0.000 1.387 283 I HN 0.361 nan 8.210 nan 0.000 0.478 284 V N 8.970 128.920 119.914 0.060 0.000 2.318 284 V HA 0.271 4.391 4.120 0.000 0.000 0.271 284 V C -1.884 174.258 176.094 0.081 0.000 1.030 284 V CA -1.350 60.982 62.300 0.054 0.000 0.844 284 V CB 1.166 33.020 31.823 0.051 0.000 1.015 284 V HN 0.619 nan 8.190 nan 0.000 0.460 285 P HA 0.401 nan 4.420 nan 0.000 0.279 285 P C -2.805 174.540 177.300 0.075 0.000 1.252 285 P CA -2.053 61.092 63.100 0.075 0.000 0.811 285 P CB 0.624 32.351 31.700 0.045 0.000 1.035 286 P HA 0.203 nan 4.420 nan 0.000 0.269 286 P C -0.601 176.724 177.300 0.042 0.000 1.209 286 P CA 0.692 63.836 63.100 0.074 0.000 0.776 286 P CB 0.233 31.983 31.700 0.082 0.000 0.876 287 D N 1.011 121.429 120.400 0.031 0.000 2.354 287 D HA 0.008 4.648 4.640 0.000 0.000 0.230 287 D C 0.369 176.675 176.300 0.010 0.000 1.361 287 D CA -0.289 53.722 54.000 0.018 0.000 0.992 287 D CB 0.644 41.454 40.800 0.017 0.000 1.409 287 D HN 0.332 nan 8.370 nan 0.000 0.573 288 E N 1.849 122.054 120.200 0.007 0.000 2.401 288 E HA -0.118 4.232 4.350 0.000 0.000 0.199 288 E C 0.613 177.209 176.600 -0.006 0.000 1.023 288 E CA 0.890 57.291 56.400 0.001 0.000 0.859 288 E CB 0.457 30.158 29.700 0.002 0.000 0.780 288 E HN 0.512 nan 8.360 nan 0.000 0.523 289 E N -0.262 119.933 120.200 -0.007 0.000 2.489 289 E HA 0.064 4.414 4.350 0.000 0.000 0.193 289 E C 0.064 176.651 176.600 -0.022 0.000 1.057 289 E CA 0.057 56.448 56.400 -0.014 0.000 0.866 289 E CB 0.455 30.148 29.700 -0.012 0.000 0.916 289 E HN 0.243 nan 8.360 nan 0.000 0.500 290 L N 1.956 123.167 121.223 -0.020 0.000 2.333 290 L HA 0.406 4.746 4.340 0.000 0.000 0.269 290 L C -2.163 174.685 176.870 -0.037 0.000 1.010 290 L CA -2.334 52.488 54.840 -0.031 0.000 0.818 290 L CB 1.462 43.510 42.059 -0.018 0.000 1.306 290 L HN -0.140 nan 8.230 nan 0.000 0.430 291 P HA 0.277 nan 4.420 nan 0.000 0.274 291 P C 0.046 177.316 177.300 -0.050 0.000 1.237 291 P CA 0.262 63.325 63.100 -0.061 0.000 0.793 291 P CB 1.104 32.749 31.700 -0.092 0.000 0.977 292 G N 0.409 109.184 108.800 -0.043 0.000 2.796 292 G HA2 -0.137 3.823 3.960 0.000 0.000 0.226 292 G HA3 -0.137 3.823 3.960 0.000 0.000 0.226 292 G C -0.970 173.905 174.900 -0.041 0.000 1.381 292 G CA -0.644 44.433 45.100 -0.039 0.000 0.867 292 G HN 0.539 nan 8.290 nan 0.000 0.552 293 L N -0.453 120.727 121.223 -0.070 0.000 2.472 293 L HA 0.807 5.147 4.340 0.000 0.000 0.256 293 L C 1.167 177.976 176.870 -0.102 0.000 1.111 293 L CA -0.691 54.087 54.840 -0.102 0.000 0.800 293 L CB 1.034 42.978 42.059 -0.193 0.000 1.286 293 L HN 1.422 nan 8.230 nan 0.000 0.479 294 V N -2.013 117.835 119.914 -0.110 0.000 2.680 294 V HA 0.582 4.702 4.120 0.000 0.000 0.309 294 V C 0.507 176.535 176.094 -0.111 0.000 1.052 294 V CA -0.213 62.052 62.300 -0.057 0.000 0.908 294 V CB 1.474 33.320 31.823 0.038 0.000 1.001 294 V HN 0.821 nan 8.190 nan 0.000 0.431 295 S N 1.068 116.759 115.700 -0.015 0.000 2.671 295 S HA 0.073 4.543 4.470 0.000 0.000 0.220 295 S C 0.711 175.462 174.600 0.251 0.000 0.951 295 S CA 0.479 58.769 58.200 0.149 0.000 0.932 295 S CB -1.021 62.291 63.200 0.186 0.000 0.777 295 S HN 1.264 nan 8.310 nan 0.000 0.508 296 D N 1.807 122.314 120.400 0.179 0.000 3.528 296 D HA -0.267 4.373 4.640 0.000 0.000 0.163 296 D C 0.733 177.125 176.300 0.154 0.000 1.069 296 D CA 2.441 56.575 54.000 0.223 0.000 1.082 296 D CB -1.421 39.545 40.800 0.276 0.000 0.538 296 D HN 0.664 nan 8.370 nan 0.000 0.579 297 S N 0.137 115.918 115.700 0.134 0.000 2.597 297 S HA 0.282 4.752 4.470 0.000 0.000 0.224 297 S C 0.767 175.388 174.600 0.035 0.000 0.955 297 S CA -0.576 57.661 58.200 0.062 0.000 0.933 297 S CB 0.211 63.427 63.200 0.025 0.000 0.788 297 S HN 0.356 nan 8.310 nan 0.000 0.488 298 L N 4.651 125.925 121.223 0.084 0.000 2.410 298 L HA 0.346 4.686 4.340 0.000 0.000 0.273 298 L C 0.570 177.488 176.870 0.081 0.000 1.144 298 L CA 0.063 54.932 54.840 0.048 0.000 0.863 298 L CB -0.475 41.683 42.059 0.166 0.000 1.140 298 L HN 0.507 nan 8.230 nan 0.000 0.463 299 N N 5.396 124.127 118.700 0.051 0.000 2.347 299 N HA 0.218 4.959 4.740 0.000 0.000 0.253 299 N C -2.173 173.422 175.510 0.142 0.000 1.274 299 N CA -1.633 51.471 53.050 0.089 0.000 0.941 299 N CB -0.175 38.368 38.487 0.093 0.000 1.200 299 N HN 0.172 nan 8.380 nan 0.000 0.514 300 P HA -0.161 nan 4.420 nan 0.000 0.215 300 P C 1.087 178.464 177.300 0.128 0.000 1.157 300 P CA 2.796 65.960 63.100 0.107 0.000 0.874 300 P CB -0.178 31.565 31.700 0.072 0.000 0.790 301 A N -0.946 121.937 122.820 0.105 0.000 1.902 301 A HA -0.257 4.063 4.320 0.000 0.000 0.217 301 A C 2.191 179.809 177.584 0.057 0.000 1.181 301 A CA 1.596 53.664 52.037 0.051 0.000 0.623 301 A CB -1.746 17.244 19.000 -0.016 0.000 0.818 301 A HN 0.264 nan 8.150 nan 0.000 0.443 302 H N -0.750 118.360 119.070 0.068 0.000 2.357 302 H HA -0.010 4.547 4.556 0.001 0.000 0.301 302 H C 2.591 178.045 175.328 0.210 0.000 1.082 302 H CA 1.332 57.426 56.048 0.078 0.000 1.342 302 H CB -0.264 29.372 29.762 -0.210 0.000 1.389 302 H HN 0.544 nan 8.280 nan 0.000 0.511 303 A N 1.412 124.434 122.820 0.337 0.000 1.933 303 A HA -0.207 4.113 4.320 0.000 0.000 0.218 303 A C 2.469 180.287 177.584 0.390 0.000 1.175 303 A CA 1.626 53.937 52.037 0.456 0.000 0.628 303 A CB -0.544 18.713 19.000 0.429 0.000 0.814 303 A HN 0.333 nan 8.150 nan 0.000 0.444 304 R N -0.395 120.254 120.500 0.248 0.000 2.073 304 R HA -0.126 4.215 4.340 0.000 0.000 0.234 304 R C 1.861 178.254 176.300 0.155 0.000 1.134 304 R CA 1.810 58.019 56.100 0.181 0.000 0.952 304 R CB -0.341 30.031 30.300 0.121 0.000 0.850 304 R HN 0.406 nan 8.270 nan 0.000 0.433 305 I N 1.230 121.888 120.570 0.147 0.000 2.127 305 I HA -0.270 3.900 4.170 0.000 0.000 0.241 305 I C 2.386 178.456 176.117 -0.078 0.000 1.075 305 I CA 1.068 62.419 61.300 0.085 0.000 1.334 305 I CB -1.207 36.870 38.000 0.127 0.000 1.040 305 I HN 0.325 nan 8.210 nan 0.000 0.405 306 L N 0.428 121.606 121.223 -0.075 0.000 2.083 306 L HA -0.165 4.175 4.340 0.000 0.000 0.209 306 L C 2.263 179.049 176.870 -0.140 0.000 1.083 306 L CA 1.495 56.127 54.840 -0.347 0.000 0.752 306 L CB -0.756 40.995 42.059 -0.512 0.000 0.899 306 L HN 0.141 nan 8.230 nan 0.000 0.433 307 L N -0.922 120.434 121.223 0.222 0.000 2.056 307 L HA -0.162 4.178 4.340 0.000 0.000 0.207 307 L C 2.345 179.282 176.870 0.113 0.000 1.078 307 L CA 1.840 56.863 54.840 0.305 0.000 0.749 307 L CB -0.435 41.807 42.059 0.305 0.000 0.901 307 L HN 0.300 nan 8.230 nan 0.000 0.433 308 M N -1.346 118.287 119.600 0.055 0.000 2.080 308 M HA -0.258 4.222 4.480 0.000 0.000 0.260 308 M C 2.197 178.471 176.300 -0.042 0.000 1.068 308 M CA 1.912 57.232 55.300 0.034 0.000 1.109 308 M CB -0.516 32.122 32.600 0.063 0.000 1.342 308 M HN 0.245 nan 8.290 nan 0.000 0.405 309 L N -0.433 120.654 121.223 -0.228 0.000 2.093 309 L HA -0.127 4.213 4.340 0.000 0.000 0.208 309 L C 2.827 179.504 176.870 -0.321 0.000 1.085 309 L CA 0.931 55.496 54.840 -0.458 0.000 0.755 309 L CB -0.782 40.630 42.059 -1.078 0.000 0.904 309 L HN 0.304 nan 8.230 nan 0.000 0.435 310 A N 0.147 122.848 122.820 -0.198 0.000 1.902 310 A HA -0.169 4.151 4.320 0.000 0.000 0.217 310 A C 2.170 179.919 177.584 0.274 0.000 1.181 310 A CA 1.375 53.572 52.037 0.266 0.000 0.623 310 A CB -0.725 18.546 19.000 0.452 0.000 0.818 310 A HN 0.386 nan 8.150 nan 0.000 0.443 311 L N 0.305 121.619 121.223 0.152 0.000 2.456 311 L HA -0.109 4.232 4.340 0.000 0.000 0.224 311 L C 2.620 179.557 176.870 0.111 0.000 1.148 311 L CA 1.423 56.338 54.840 0.126 0.000 0.825 311 L CB -0.599 41.517 42.059 0.094 0.000 0.937 311 L HN 0.676 nan 8.230 nan 0.000 0.450 312 T N -3.813 110.805 114.554 0.108 0.000 3.088 312 T HA -0.017 4.333 4.350 0.000 0.000 0.259 312 T C 1.820 176.592 174.700 0.119 0.000 1.122 312 T CA 0.319 62.477 62.100 0.096 0.000 1.095 312 T CB 0.086 69.000 68.868 0.076 0.000 0.930 312 T HN 0.334 nan 8.240 nan 0.000 0.508 313 R N -0.362 120.243 120.500 0.175 0.000 2.342 313 R HA 0.357 4.697 4.340 0.000 0.000 0.204 313 R C 0.560 176.953 176.300 0.154 0.000 0.882 313 R CA 0.332 56.535 56.100 0.171 0.000 1.041 313 R CB 0.808 31.244 30.300 0.228 0.000 1.188 313 R HN 0.367 nan 8.270 nan 0.000 0.598 314 T N -1.323 113.331 114.554 0.167 0.000 2.749 314 T HA 0.153 4.503 4.350 0.000 0.000 0.310 314 T C -0.603 174.152 174.700 0.092 0.000 1.496 314 T CA -0.407 61.758 62.100 0.108 0.000 1.006 314 T CB 1.649 70.565 68.868 0.079 0.000 1.457 314 T HN 0.034 nan 8.240 nan 0.000 0.497 315 S N 0.571 116.304 115.700 0.055 0.000 2.780 315 S HA 0.271 4.741 4.470 0.000 0.000 0.248 315 S C -0.134 174.479 174.600 0.023 0.000 1.036 315 S CA -0.276 57.951 58.200 0.045 0.000 1.061 315 S CB 0.180 63.403 63.200 0.039 0.000 1.037 315 S HN 0.687 nan 8.310 nan 0.000 0.584 316 D N 3.376 123.780 120.400 0.008 0.000 2.338 316 D HA 0.303 4.943 4.640 0.000 0.000 0.255 316 D C -1.651 174.633 176.300 -0.026 0.000 1.237 316 D CA -1.946 52.046 54.000 -0.012 0.000 0.883 316 D CB 1.534 42.319 40.800 -0.025 0.000 1.087 316 D HN 0.020 nan 8.370 nan 0.000 0.485 317 P HA -0.173 nan 4.420 nan 0.000 0.216 317 P C 0.981 178.262 177.300 -0.031 0.000 1.153 317 P CA 1.609 64.695 63.100 -0.023 0.000 0.858 317 P CB 0.277 31.966 31.700 -0.017 0.000 0.789 318 K N -0.752 119.631 120.400 -0.029 0.000 2.057 318 K HA -0.073 4.247 4.320 0.000 0.000 0.207 318 K C 1.961 178.524 176.600 -0.062 0.000 1.049 318 K CA 1.264 57.537 56.287 -0.023 0.000 0.931 318 K CB -0.901 31.590 32.500 -0.014 0.000 0.714 318 K HN 0.030 nan 8.250 nan 0.000 0.440 319 V N 1.924 121.762 119.914 -0.128 0.000 2.358 319 V HA -0.226 3.894 4.120 0.000 0.000 0.246 319 V C 2.199 177.999 176.094 -0.491 0.000 1.047 319 V CA 1.567 63.685 62.300 -0.302 0.000 1.035 319 V CB -0.422 31.211 31.823 -0.317 0.000 0.658 319 V HN 0.270 nan 8.190 nan 0.000 0.452 320 I N -0.167 120.254 120.570 -0.249 0.000 2.226 320 I HA -0.281 3.889 4.170 0.000 0.000 0.245 320 I C 2.658 178.864 176.117 0.148 0.000 1.100 320 I CA 1.638 62.926 61.300 -0.019 0.000 1.374 320 I CB -0.364 37.683 38.000 0.079 0.000 1.057 320 I HN 0.340 nan 8.210 nan 0.000 0.413 321 Q N 1.274 121.097 119.800 0.037 0.000 2.084 321 Q HA -0.274 4.066 4.340 0.000 0.000 0.202 321 Q C 1.931 178.010 176.000 0.132 0.000 0.978 321 Q CA 1.908 57.736 55.803 0.043 0.000 0.844 321 Q CB -0.157 28.600 28.738 0.032 0.000 0.898 321 Q HN 0.377 nan 8.270 nan 0.000 0.426 322 E N -0.870 119.420 120.200 0.151 0.000 2.077 322 E HA -0.173 4.177 4.350 0.000 0.000 0.193 322 E C 1.677 178.512 176.600 0.391 0.000 0.989 322 E CA 1.504 58.054 56.400 0.249 0.000 0.800 322 E CB -0.510 29.274 29.700 0.139 0.000 0.746 322 E HN 0.662 nan 8.360 nan 0.000 0.452 323 Y N -1.052 119.444 120.300 0.327 0.000 2.114 323 Y HA -0.256 4.294 4.550 0.000 0.000 0.282 323 Y C 1.986 178.109 175.900 0.371 0.000 1.165 323 Y CA 0.753 59.113 58.100 0.433 0.000 1.148 323 Y CB -0.292 38.395 38.460 0.379 0.000 0.972 323 Y HN 0.078 nan 8.280 nan 0.000 0.504 324 F N -1.212 118.917 119.950 0.297 0.000 2.451 324 F HA -0.205 4.322 4.527 0.000 0.000 0.299 324 F C 1.991 177.831 175.800 0.066 0.000 1.101 324 F CA 0.963 59.041 58.000 0.130 0.000 1.436 324 F CB -0.110 38.867 39.000 -0.038 0.000 1.074 324 F HN 0.219 nan 8.300 nan 0.000 0.553 325 H N -1.685 117.597 119.070 0.353 0.000 2.553 325 H HA 0.120 4.676 4.556 0.001 0.000 0.265 325 H C 2.025 177.452 175.328 0.166 0.000 0.964 325 H CA 1.498 57.681 56.048 0.225 0.000 1.156 325 H CB -0.137 29.729 29.762 0.174 0.000 1.411 325 H HN 0.273 nan 8.280 nan 0.000 0.558 326 T N -3.416 111.305 114.554 0.278 0.000 2.959 326 T HA 0.127 4.478 4.350 0.000 0.000 0.254 326 T C 0.523 175.170 174.700 -0.088 0.000 1.003 326 T CA -0.172 61.974 62.100 0.078 0.000 0.950 326 T CB 0.162 69.032 68.868 0.003 0.000 1.090 326 T HN -0.068 nan 8.240 nan 0.000 0.503 327 Y N 0.000 120.387 120.300 0.146 0.000 2.660 327 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 327 Y CA 0.000 58.188 58.100 0.147 0.000 1.940 327 Y CB 0.000 38.536 38.460 0.126 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758