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 3fvt_1_M DATA FIRST_RESID 1 DATA SEQUENCE MQLFDLSLEE LKKYKPKKTA RPDFSDFWKK SLEELRQVEA EPTLESYDYP DATA SEQUENCE VKGVKVYRLT YQSFGHSKIE GFYAVPDQTG PHPALVRFHG YNASYDGGIH DATA SEQUENCE DIVNWALHGY ATFGMLVRGQ GGSEDTSVTP GGHALGWMTK GILSKDTYYY DATA SEQUENCE RGVYLDAVRA LEVIQSFPEV DEHRIGVIGG SQGGALAIAA AALSDIPKVV DATA SEQUENCE VADYPYLSNF ERAVDVALEQ PYLEINSYFR RNSDPKVEEK AFETLSYFDL DATA SEQUENCE INLAGWVKQP TLMAIGLIDK ITPPSTVFAA YNHLETDKDL KVYRYFGHEF DATA SEQUENCE IPAFQTEKLS FLQKHLLL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 1 M CB 0.000 32.548 32.600 -0.086 0.000 1.302 2 Q N 0.914 120.719 119.800 0.009 0.000 2.693 2 Q HA 0.760 5.100 4.340 -0.000 0.000 0.306 2 Q C -1.817 174.257 176.000 0.122 0.000 0.969 2 Q CA -0.680 55.154 55.803 0.051 0.000 0.757 2 Q CB 1.421 30.184 28.738 0.042 0.000 1.494 2 Q HN 0.787 nan 8.270 nan 0.000 0.459 3 L N 2.320 123.611 121.223 0.113 0.000 2.536 3 L HA 0.075 4.415 4.340 -0.000 0.000 0.294 3 L C 0.635 177.665 176.870 0.266 0.000 1.257 3 L CA 1.505 56.437 54.840 0.152 0.000 0.850 3 L CB -0.333 41.745 42.059 0.033 0.000 1.105 3 L HN 0.860 nan 8.230 nan 0.000 0.517 4 F N -2.147 117.781 119.950 -0.036 0.000 2.866 4 F HA 0.338 4.865 4.527 -0.000 0.000 0.400 4 F C 0.398 176.169 175.800 -0.048 0.000 0.898 4 F CA -0.657 57.323 58.000 -0.034 0.000 1.010 4 F CB -0.324 38.663 39.000 -0.021 0.000 1.168 4 F HN 0.368 nan 8.300 nan 0.000 0.575 5 D N 1.643 121.419 120.400 -1.041 0.000 2.453 5 D HA 0.351 4.991 4.640 -0.000 0.000 0.282 5 D C 0.419 176.453 176.300 -0.445 0.000 1.222 5 D CA -0.219 53.263 54.000 -0.862 0.000 1.079 5 D CB 0.781 41.002 40.800 -0.966 0.000 1.128 5 D HN 0.101 nan 8.370 nan 0.000 0.568 6 L N 0.348 121.330 121.223 -0.402 0.000 2.483 6 L HA 0.045 4.385 4.340 -0.000 0.000 0.277 6 L C 1.139 177.838 176.870 -0.284 0.000 1.248 6 L CA -0.174 54.474 54.840 -0.321 0.000 0.825 6 L CB 0.097 41.938 42.059 -0.364 0.000 1.096 6 L HN 0.377 nan 8.230 nan 0.000 0.512 7 S N 0.801 116.365 115.700 -0.227 0.000 2.600 7 S HA 0.072 4.542 4.470 -0.000 0.000 0.265 7 S C 0.808 175.264 174.600 -0.241 0.000 1.325 7 S CA -0.700 57.383 58.200 -0.194 0.000 1.002 7 S CB 0.979 64.094 63.200 -0.143 0.000 0.921 7 S HN 0.540 nan 8.310 nan 0.000 0.554 8 L N 1.019 122.115 121.223 -0.212 0.000 2.012 8 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 8 L C 2.550 179.274 176.870 -0.244 0.000 1.073 8 L CA 2.331 57.020 54.840 -0.252 0.000 0.748 8 L CB -1.456 40.509 42.059 -0.156 0.000 0.891 8 L HN 1.031 nan 8.230 nan 0.000 0.431 9 E N -0.650 119.455 120.200 -0.158 0.000 2.058 9 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 9 E C 2.012 178.529 176.600 -0.138 0.000 0.997 9 E CA 1.671 58.000 56.400 -0.118 0.000 0.801 9 E CB -0.103 29.547 29.700 -0.083 0.000 0.746 9 E HN 0.654 nan 8.360 nan 0.000 0.450 10 E N 0.264 120.365 120.200 -0.165 0.000 2.077 10 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 10 E C 2.352 178.833 176.600 -0.199 0.000 0.989 10 E CA 0.983 57.286 56.400 -0.161 0.000 0.800 10 E CB -0.107 29.482 29.700 -0.185 0.000 0.746 10 E HN 0.346 nan 8.360 nan 0.000 0.452 11 L N 1.004 122.007 121.223 -0.366 0.000 2.042 11 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 11 L C 2.321 178.916 176.870 -0.458 0.000 1.076 11 L CA 1.421 55.898 54.840 -0.606 0.000 0.749 11 L CB -0.390 40.927 42.059 -1.237 0.000 0.893 11 L HN 0.055 nan 8.230 nan 0.000 0.432 12 K N 0.171 120.385 120.400 -0.310 0.000 2.283 12 K HA -0.140 4.180 4.320 -0.000 0.000 0.202 12 K C 1.654 178.307 176.600 0.088 0.000 1.048 12 K CA 1.032 57.346 56.287 0.044 0.000 0.948 12 K CB -0.017 32.510 32.500 0.044 0.000 0.742 12 K HN 0.354 nan 8.250 nan 0.000 0.458 13 K N -0.299 120.117 120.400 0.026 0.000 2.358 13 K HA 0.023 4.343 4.320 -0.000 0.000 0.197 13 K C -0.238 176.409 176.600 0.077 0.000 1.025 13 K CA -0.241 56.066 56.287 0.034 0.000 1.104 13 K CB 0.292 32.795 32.500 0.005 0.000 0.855 13 K HN -0.000 nan 8.250 nan 0.000 0.531 14 Y N 3.194 123.461 120.300 -0.054 0.000 2.531 14 Y HA 0.066 4.616 4.550 -0.000 0.000 0.347 14 Y C -0.293 175.579 175.900 -0.047 0.000 1.024 14 Y CA -0.451 57.619 58.100 -0.050 0.000 1.306 14 Y CB 0.253 38.680 38.460 -0.055 0.000 1.149 14 Y HN -0.212 nan 8.280 nan 0.000 0.527 15 K N 9.313 129.450 120.400 -0.439 0.000 2.814 15 K HA 0.294 4.614 4.320 -0.000 0.000 0.205 15 K C -2.942 173.377 176.600 -0.469 0.000 1.093 15 K CA -1.719 54.224 56.287 -0.574 0.000 1.035 15 K CB 0.726 32.945 32.500 -0.468 0.000 1.220 15 K HN 0.428 nan 8.250 nan 0.000 0.576 16 P HA -0.004 nan 4.420 nan 0.000 0.269 16 P C -0.834 176.454 177.300 -0.019 0.000 1.215 16 P CA -0.075 62.868 63.100 -0.261 0.000 0.780 16 P CB 0.770 32.295 31.700 -0.292 0.000 0.898 17 K N 1.839 122.213 120.400 -0.043 0.000 2.448 17 K HA 0.067 4.387 4.320 -0.000 0.000 0.278 17 K C 0.619 177.143 176.600 -0.127 0.000 1.009 17 K CA 0.059 56.316 56.287 -0.051 0.000 0.995 17 K CB 0.313 32.775 32.500 -0.064 0.000 0.917 17 K HN 0.342 nan 8.250 nan 0.000 0.481 18 K N 1.011 121.283 120.400 -0.213 0.000 2.414 18 K HA -0.042 4.278 4.320 -0.000 0.000 0.272 18 K C 1.056 177.500 176.600 -0.260 0.000 0.993 18 K CA 0.368 56.449 56.287 -0.344 0.000 0.964 18 K CB 0.429 32.665 32.500 -0.440 0.000 0.925 18 K HN 0.662 nan 8.250 nan 0.000 0.487 19 T N -1.604 112.788 114.554 -0.270 0.000 3.092 19 T HA 0.210 4.560 4.350 -0.000 0.000 0.258 19 T C 0.596 175.125 174.700 -0.284 0.000 1.031 19 T CA -0.541 61.430 62.100 -0.215 0.000 0.925 19 T CB 0.330 69.111 68.868 -0.144 0.000 1.036 19 T HN 0.527 nan 8.240 nan 0.000 0.544 20 A N 2.111 124.680 122.820 -0.418 0.000 2.566 20 A HA 0.443 4.763 4.320 -0.000 0.000 0.245 20 A C 0.630 178.028 177.584 -0.310 0.000 1.056 20 A CA -0.205 51.511 52.037 -0.535 0.000 0.757 20 A CB 0.018 18.474 19.000 -0.908 0.000 0.979 20 A HN 0.405 nan 8.150 nan 0.000 0.508 21 R N 2.403 122.737 120.500 -0.278 0.000 2.652 21 R HA 0.347 4.687 4.340 -0.000 0.000 0.271 21 R C -1.594 174.710 176.300 0.007 0.000 1.129 21 R CA -1.484 54.537 56.100 -0.132 0.000 1.200 21 R CB -0.316 29.907 30.300 -0.128 0.000 1.146 21 R HN 0.461 nan 8.270 nan 0.000 0.581 22 P HA -0.077 nan 4.420 nan 0.000 0.219 22 P C -0.177 177.220 177.300 0.161 0.000 1.150 22 P CA 1.140 64.290 63.100 0.083 0.000 0.814 22 P CB 0.168 31.905 31.700 0.061 0.000 0.787 23 D N -1.570 118.953 120.400 0.204 0.000 2.336 23 D HA -0.048 4.592 4.640 -0.000 0.000 0.228 23 D C 1.396 177.924 176.300 0.380 0.000 1.120 23 D CA -0.460 53.689 54.000 0.248 0.000 0.839 23 D CB -0.951 39.964 40.800 0.192 0.000 0.932 23 D HN 0.094 nan 8.370 nan 0.000 0.509 24 F N 2.958 123.052 119.950 0.239 0.000 2.011 24 F HA -0.303 4.224 4.527 -0.000 0.000 0.296 24 F C 2.562 178.640 175.800 0.463 0.000 1.144 24 F CA 2.688 60.872 58.000 0.307 0.000 1.185 24 F CB -0.545 38.504 39.000 0.081 0.000 0.961 24 F HN 0.097 nan 8.300 nan 0.000 0.485 25 S N -0.519 115.554 115.700 0.621 0.000 2.365 25 S HA -0.336 4.134 4.470 -0.000 0.000 0.225 25 S C 1.886 176.683 174.600 0.329 0.000 1.039 25 S CA 1.728 60.286 58.200 0.597 0.000 1.033 25 S CB -1.179 62.325 63.200 0.507 0.000 0.887 25 S HN 0.615 nan 8.310 nan 0.000 0.447 26 D N 0.510 121.049 120.400 0.232 0.000 2.178 26 D HA -0.105 4.535 4.640 -0.000 0.000 0.201 26 D C 1.595 177.921 176.300 0.043 0.000 0.980 26 D CA 0.945 55.018 54.000 0.121 0.000 0.842 26 D CB -0.459 40.404 40.800 0.105 0.000 0.948 26 D HN 0.407 nan 8.370 nan 0.000 0.472 27 F N -0.343 119.537 119.950 -0.116 0.000 2.095 27 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 27 F C 1.628 177.149 175.800 -0.465 0.000 1.104 27 F CA 1.595 59.363 58.000 -0.387 0.000 1.232 27 F CB -0.754 37.858 39.000 -0.647 0.000 0.987 27 F HN 0.060 nan 8.300 nan 0.000 0.475 28 W N 0.837 121.956 121.300 -0.302 0.000 2.436 28 W HA -0.036 4.624 4.660 -0.000 0.000 0.284 28 W C 2.630 178.995 176.519 -0.256 0.000 1.225 28 W CA 1.111 58.244 57.345 -0.354 0.000 1.271 28 W CB -0.370 29.062 29.460 -0.046 0.000 1.114 28 W HN -0.056 nan 8.180 nan 0.000 0.559 29 K N 1.071 121.478 120.400 0.010 0.000 2.057 29 K HA -0.217 4.103 4.320 -0.000 0.000 0.206 29 K C 1.983 178.535 176.600 -0.080 0.000 1.050 29 K CA 1.481 57.754 56.287 -0.022 0.000 0.935 29 K CB -0.116 32.382 32.500 -0.004 0.000 0.715 29 K HN -0.126 nan 8.250 nan 0.000 0.439 30 K N 0.295 120.608 120.400 -0.145 0.000 2.097 30 K HA -0.028 4.292 4.320 -0.000 0.000 0.206 30 K C 1.967 178.445 176.600 -0.202 0.000 1.049 30 K CA 1.697 57.891 56.287 -0.155 0.000 0.933 30 K CB -0.033 32.365 32.500 -0.169 0.000 0.717 30 K HN 0.048 nan 8.250 nan 0.000 0.442 31 S N 0.455 115.921 115.700 -0.391 0.000 2.355 31 S HA -0.049 4.421 4.470 -0.000 0.000 0.222 31 S C 1.740 176.276 174.600 -0.107 0.000 1.031 31 S CA 1.051 59.023 58.200 -0.379 0.000 0.993 31 S CB -0.215 62.529 63.200 -0.759 0.000 0.859 31 S HN 0.210 nan 8.310 nan 0.000 0.453 32 L N 1.183 122.385 121.223 -0.035 0.000 2.201 32 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 32 L C 2.605 179.481 176.870 0.009 0.000 1.105 32 L CA 1.034 55.886 54.840 0.019 0.000 0.775 32 L CB -0.353 41.718 42.059 0.019 0.000 0.913 32 L HN 0.261 nan 8.230 nan 0.000 0.440 33 E N 0.796 120.989 120.200 -0.011 0.000 2.072 33 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 33 E C 1.926 178.539 176.600 0.021 0.000 0.985 33 E CA 1.450 57.848 56.400 -0.003 0.000 0.801 33 E CB 0.001 29.692 29.700 -0.015 0.000 0.750 33 E HN 0.430 nan 8.360 nan 0.000 0.452 34 E N -0.140 120.088 120.200 0.048 0.000 2.153 34 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 34 E C 2.049 178.720 176.600 0.119 0.000 0.988 34 E CA 0.957 57.417 56.400 0.100 0.000 0.811 34 E CB -0.210 29.619 29.700 0.216 0.000 0.746 34 E HN 0.247 nan 8.360 nan 0.000 0.466 35 L N 1.429 122.742 121.223 0.150 0.000 2.093 35 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 35 L C 2.322 179.217 176.870 0.042 0.000 1.085 35 L CA 1.693 56.615 54.840 0.136 0.000 0.755 35 L CB -0.302 41.835 42.059 0.129 0.000 0.904 35 L HN -0.099 nan 8.230 nan 0.000 0.435 36 R N -0.660 119.854 120.500 0.024 0.000 2.120 36 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 36 R C 2.011 178.305 176.300 -0.010 0.000 1.123 36 R CA 1.506 57.606 56.100 -0.000 0.000 0.975 36 R CB -0.201 30.097 30.300 -0.004 0.000 0.866 36 R HN 0.595 nan 8.270 nan 0.000 0.446 37 Q N -0.005 119.788 119.800 -0.010 0.000 2.515 37 Q HA 0.016 4.356 4.340 -0.000 0.000 0.212 37 Q C -0.285 175.689 176.000 -0.044 0.000 0.970 37 Q CA 0.337 56.132 55.803 -0.014 0.000 0.941 37 Q CB 0.561 29.298 28.738 -0.002 0.000 0.998 37 Q HN 0.106 nan 8.270 nan 0.000 0.518 38 V N 2.239 122.096 119.914 -0.095 0.000 2.347 38 V HA 0.125 4.245 4.120 -0.000 0.000 0.280 38 V C 0.015 176.073 176.094 -0.060 0.000 1.021 38 V CA -0.679 61.516 62.300 -0.176 0.000 0.847 38 V CB 1.585 33.202 31.823 -0.343 0.000 0.990 38 V HN 0.054 nan 8.190 nan 0.000 0.444 39 E N 2.921 123.115 120.200 -0.011 0.000 2.324 39 E HA 0.251 4.600 4.350 -0.000 0.000 0.271 39 E C 1.203 177.815 176.600 0.020 0.000 1.028 39 E CA 0.352 56.756 56.400 0.007 0.000 0.890 39 E CB 1.623 31.337 29.700 0.023 0.000 1.004 39 E HN 0.742 nan 8.360 nan 0.000 0.431 40 A N 4.119 126.946 122.820 0.011 0.000 1.903 40 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 40 A C 1.084 178.709 177.584 0.068 0.000 1.191 40 A CA 1.854 53.913 52.037 0.037 0.000 0.638 40 A CB -0.499 18.473 19.000 -0.047 0.000 0.823 40 A HN 0.882 nan 8.150 nan 0.000 0.451 41 E N -1.012 119.211 120.200 0.039 0.000 2.269 41 E HA -0.157 4.193 4.350 -0.000 0.000 0.223 41 E C -1.985 174.653 176.600 0.064 0.000 1.244 41 E CA 0.250 56.677 56.400 0.046 0.000 0.713 41 E CB -1.190 28.540 29.700 0.050 0.000 1.178 41 E HN 0.595 nan 8.360 nan 0.000 0.370 42 P HA -0.026 nan 4.420 nan 0.000 0.267 42 P C -0.246 177.093 177.300 0.066 0.000 1.200 42 P CA 0.475 63.630 63.100 0.092 0.000 0.772 42 P CB 1.154 32.902 31.700 0.079 0.000 0.855 43 T N 0.104 114.696 114.554 0.064 0.000 2.893 43 T HA 0.645 4.995 4.350 -0.000 0.000 0.291 43 T C -1.039 173.674 174.700 0.022 0.000 1.028 43 T CA -0.851 61.269 62.100 0.033 0.000 0.995 43 T CB 1.409 70.300 68.868 0.038 0.000 1.051 43 T HN 0.283 nan 8.240 nan 0.000 0.470 44 L N 1.480 122.700 121.223 -0.005 0.000 2.476 44 L HA 0.651 4.991 4.340 -0.000 0.000 0.269 44 L C -1.169 175.752 176.870 0.085 0.000 0.965 44 L CA -0.252 54.586 54.840 -0.004 0.000 0.845 44 L CB 1.942 43.877 42.059 -0.206 0.000 1.259 44 L HN 0.918 nan 8.230 nan 0.000 0.403 45 E N 2.163 122.487 120.200 0.205 0.000 2.246 45 E HA 0.467 4.817 4.350 -0.000 0.000 0.266 45 E C -0.761 176.069 176.600 0.384 0.000 0.880 45 E CA -0.691 55.860 56.400 0.252 0.000 0.762 45 E CB 1.801 31.604 29.700 0.172 0.000 1.180 45 E HN 0.648 nan 8.360 nan 0.000 0.416 46 S N 2.665 118.581 115.700 0.360 0.000 2.558 46 S HA -0.042 4.428 4.470 -0.000 0.000 0.291 46 S C -0.589 174.126 174.600 0.192 0.000 1.306 46 S CA -0.038 58.261 58.200 0.165 0.000 1.056 46 S CB 0.273 63.517 63.200 0.073 0.000 0.836 46 S HN 0.580 nan 8.310 nan 0.000 0.504 47 Y N 1.508 121.789 120.300 -0.031 0.000 2.322 47 Y HA 0.331 4.881 4.550 -0.000 0.000 0.324 47 Y C -1.032 174.885 175.900 0.028 0.000 1.027 47 Y CA -1.001 57.144 58.100 0.074 0.000 1.179 47 Y CB 1.019 39.618 38.460 0.232 0.000 1.136 47 Y HN 0.744 nan 8.280 nan 0.000 0.449 48 D N 4.677 124.890 120.400 -0.311 0.000 2.487 48 D HA 0.052 4.692 4.640 -0.000 0.000 0.243 48 D C -1.335 174.858 176.300 -0.179 0.000 1.154 48 D CA 1.476 55.342 54.000 -0.224 0.000 0.876 48 D CB 0.165 40.828 40.800 -0.229 0.000 1.161 48 D HN 0.502 nan 8.370 nan 0.000 0.478 49 Y N 2.864 123.081 120.300 -0.138 0.000 2.470 49 Y HA 0.311 4.861 4.550 -0.000 0.000 0.341 49 Y C -2.223 173.642 175.900 -0.057 0.000 1.021 49 Y CA -2.178 55.877 58.100 -0.075 0.000 1.025 49 Y CB 2.108 40.557 38.460 -0.018 0.000 1.266 49 Y HN 0.254 nan 8.280 nan 0.000 0.448 50 P HA 0.103 nan 4.420 nan 0.000 0.232 50 P C -0.933 176.421 177.300 0.090 0.000 1.738 50 P CA 0.557 63.591 63.100 -0.110 0.000 0.948 50 P CB 0.130 31.687 31.700 -0.238 0.000 1.943 51 V N 0.888 120.937 119.914 0.225 0.000 3.007 51 V HA 0.593 4.713 4.120 -0.000 0.000 0.311 51 V C -1.184 174.960 176.094 0.083 0.000 1.120 51 V CA -0.937 61.477 62.300 0.190 0.000 0.980 51 V CB 3.112 35.082 31.823 0.246 0.000 1.033 51 V HN -0.089 nan 8.190 nan 0.000 0.429 52 K N 2.573 123.002 120.400 0.048 0.000 2.292 52 K HA 0.808 5.128 4.320 -0.000 0.000 0.257 52 K C 0.349 176.954 176.600 0.009 0.000 0.940 52 K CA 0.324 56.624 56.287 0.021 0.000 0.811 52 K CB 1.389 33.897 32.500 0.013 0.000 1.120 52 K HN 1.412 nan 8.250 nan 0.000 0.428 53 G N 0.411 109.211 108.800 0.001 0.000 2.141 53 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.231 53 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.231 53 G C -0.641 174.247 174.900 -0.020 0.000 0.984 53 G CA 0.019 45.116 45.100 -0.006 0.000 0.660 53 G HN 0.443 nan 8.290 nan 0.000 0.525 54 V N 0.216 120.113 119.914 -0.028 0.000 2.817 54 V HA 0.477 4.597 4.120 -0.000 0.000 0.303 54 V C -0.452 175.598 176.094 -0.074 0.000 1.151 54 V CA -1.188 61.076 62.300 -0.059 0.000 0.929 54 V CB 2.073 33.849 31.823 -0.077 0.000 1.030 54 V HN 0.262 nan 8.190 nan 0.000 0.427 55 K N 3.411 123.758 120.400 -0.088 0.000 2.235 55 K HA 0.765 5.085 4.320 -0.000 0.000 0.266 55 K C -1.073 175.388 176.600 -0.232 0.000 0.980 55 K CA -0.561 55.635 56.287 -0.151 0.000 0.849 55 K CB 2.249 34.724 32.500 -0.041 0.000 1.098 55 K HN 0.444 nan 8.250 nan 0.000 0.445 56 V N 3.516 123.223 119.914 -0.345 0.000 2.667 56 V HA 0.507 4.627 4.120 -0.000 0.000 0.308 56 V C -0.959 174.930 176.094 -0.341 0.000 1.048 56 V CA -0.894 61.294 62.300 -0.185 0.000 0.928 56 V CB 0.733 32.547 31.823 -0.015 0.000 1.004 56 V HN 0.615 nan 8.190 nan 0.000 0.444 57 Y N 1.275 121.729 120.300 0.257 0.000 2.588 57 Y HA 0.723 5.273 4.550 -0.000 0.000 0.343 57 Y C -0.207 175.873 175.900 0.301 0.000 1.065 57 Y CA -1.194 57.077 58.100 0.284 0.000 1.038 57 Y CB 1.684 40.277 38.460 0.222 0.000 1.297 57 Y HN 0.519 nan 8.280 nan 0.000 0.467 58 R N 1.833 122.552 120.500 0.365 0.000 2.207 58 R HA 0.574 4.914 4.340 -0.000 0.000 0.334 58 R C -1.826 174.561 176.300 0.145 0.000 1.013 58 R CA -0.494 55.675 56.100 0.116 0.000 0.858 58 R CB 0.317 30.627 30.300 0.017 0.000 1.094 58 R HN 0.653 nan 8.270 nan 0.000 0.457 59 L N 3.869 125.178 121.223 0.144 0.000 2.309 59 L HA 0.682 5.022 4.340 -0.000 0.000 0.282 59 L C -0.589 176.334 176.870 0.090 0.000 1.036 59 L CA 0.253 55.157 54.840 0.107 0.000 0.806 59 L CB 1.847 43.917 42.059 0.018 0.000 1.220 59 L HN 0.901 nan 8.230 nan 0.000 0.429 60 T N 1.636 116.237 114.554 0.079 0.000 2.883 60 T HA 0.822 5.172 4.350 -0.000 0.000 0.296 60 T C -1.096 173.686 174.700 0.136 0.000 1.117 60 T CA -0.422 61.696 62.100 0.030 0.000 1.006 60 T CB 1.661 70.522 68.868 -0.011 0.000 1.191 60 T HN 0.773 nan 8.240 nan 0.000 0.508 61 Y N -1.410 118.883 120.300 -0.012 0.000 2.662 61 Y HA 0.639 5.189 4.550 -0.000 0.000 0.334 61 Y C -1.253 174.647 175.900 -0.001 0.000 1.185 61 Y CA -1.425 56.661 58.100 -0.023 0.000 1.074 61 Y CB 0.772 39.192 38.460 -0.066 0.000 1.330 61 Y HN 0.593 nan 8.280 nan 0.000 0.458 62 Q N 1.903 121.804 119.800 0.168 0.000 2.259 62 Q HA 0.646 4.986 4.340 -0.000 0.000 0.249 62 Q C -0.667 175.416 176.000 0.139 0.000 0.914 62 Q CA -0.185 55.667 55.803 0.081 0.000 0.904 62 Q CB 2.023 30.802 28.738 0.069 0.000 1.213 62 Q HN 0.858 nan 8.270 nan 0.000 0.428 63 S N 0.943 116.679 115.700 0.060 0.000 2.840 63 S HA 0.503 4.973 4.470 -0.000 0.000 0.307 63 S C -1.058 173.565 174.600 0.038 0.000 1.180 63 S CA -0.715 57.554 58.200 0.116 0.000 0.846 63 S CB 0.373 63.697 63.200 0.205 0.000 1.233 63 S HN 0.480 nan 8.310 nan 0.000 0.548 64 F N 2.324 122.262 119.950 -0.021 0.000 2.568 64 F HA 0.320 4.847 4.527 -0.000 0.000 0.394 64 F C 1.506 177.277 175.800 -0.048 0.000 1.032 64 F CA 1.854 59.828 58.000 -0.044 0.000 1.242 64 F CB -0.192 38.809 39.000 0.003 0.000 0.966 64 F HN 0.948 nan 8.300 nan 0.000 0.560 65 G N 5.283 113.490 108.800 -0.988 0.000 2.168 65 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.257 65 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.257 65 G C 0.247 175.041 174.900 -0.177 0.000 0.997 65 G CA 0.238 44.949 45.100 -0.650 0.000 0.708 65 G HN 1.453 nan 8.290 nan 0.000 0.520 66 H N -1.380 117.582 119.070 -0.181 0.000 2.713 66 H HA -0.160 4.396 4.556 -0.000 0.000 0.311 66 H C 0.518 175.805 175.328 -0.068 0.000 1.175 66 H CA 1.264 57.258 56.048 -0.090 0.000 1.143 66 H CB -1.638 28.073 29.762 -0.086 0.000 1.434 66 H HN 0.525 nan 8.280 nan 0.000 0.418 67 S N 0.592 116.288 115.700 -0.007 0.000 2.480 67 S HA 0.271 4.741 4.470 -0.000 0.000 0.286 67 S C 0.696 175.271 174.600 -0.042 0.000 1.180 67 S CA -0.794 57.400 58.200 -0.009 0.000 1.075 67 S CB 1.850 65.048 63.200 -0.002 0.000 0.996 67 S HN 0.313 nan 8.310 nan 0.000 0.487 68 K N 4.480 124.849 120.400 -0.051 0.000 2.292 68 K HA 0.218 4.538 4.320 -0.000 0.000 0.290 68 K C -0.508 175.986 176.600 -0.176 0.000 1.083 68 K CA -0.158 56.070 56.287 -0.098 0.000 0.918 68 K CB -0.096 32.370 32.500 -0.056 0.000 1.089 68 K HN 0.348 nan 8.250 nan 0.000 0.473 69 I N 3.527 123.879 120.570 -0.364 0.000 2.440 69 I HA 0.329 4.499 4.170 -0.000 0.000 0.294 69 I C 0.439 176.303 176.117 -0.421 0.000 0.995 69 I CA -0.259 60.759 61.300 -0.469 0.000 1.306 69 I CB 1.198 38.715 38.000 -0.805 0.000 1.407 69 I HN 0.744 nan 8.210 nan 0.000 0.501 70 E N 2.133 122.228 120.200 -0.175 0.000 2.445 70 E HA 0.833 5.183 4.350 -0.000 0.000 0.273 70 E C -0.623 176.023 176.600 0.077 0.000 0.961 70 E CA -1.069 55.307 56.400 -0.039 0.000 0.807 70 E CB 3.021 32.666 29.700 -0.092 0.000 1.362 70 E HN 0.823 nan 8.360 nan 0.000 0.453 71 G N 0.010 108.862 108.800 0.086 0.000 2.328 71 G HA2 0.270 4.230 3.960 -0.000 0.000 0.299 71 G HA3 0.270 4.230 3.960 -0.000 0.000 0.299 71 G C -1.808 173.130 174.900 0.063 0.000 1.435 71 G CA -1.069 44.048 45.100 0.029 0.000 0.865 71 G HN 0.256 nan 8.290 nan 0.000 0.601 72 F N 0.278 120.327 119.950 0.165 0.000 2.384 72 F HA 0.592 5.119 4.527 -0.000 0.000 0.338 72 F C -0.004 176.040 175.800 0.408 0.000 1.103 72 F CA -0.224 57.879 58.000 0.172 0.000 1.157 72 F CB 1.521 40.511 39.000 -0.018 0.000 1.167 72 F HN 0.473 nan 8.300 nan 0.000 0.529 73 Y N 2.881 123.467 120.300 0.477 0.000 2.326 73 Y HA 0.699 5.249 4.550 -0.000 0.000 0.329 73 Y C -1.023 175.083 175.900 0.344 0.000 0.973 73 Y CA -1.555 56.799 58.100 0.422 0.000 1.162 73 Y CB 1.013 39.693 38.460 0.366 0.000 1.147 73 Y HN 0.633 nan 8.280 nan 0.000 0.456 74 A N 5.578 128.369 122.820 -0.048 0.000 2.342 74 A HA 0.841 5.161 4.320 -0.000 0.000 0.323 74 A C -1.738 175.642 177.584 -0.340 0.000 1.125 74 A CA -0.643 51.300 52.037 -0.157 0.000 0.785 74 A CB 1.108 20.046 19.000 -0.104 0.000 1.221 74 A HN 0.530 nan 8.150 nan 0.000 0.463 75 V N 3.363 123.100 119.914 -0.294 0.000 2.588 75 V HA 0.395 4.515 4.120 -0.000 0.000 0.304 75 V C -2.539 173.413 176.094 -0.237 0.000 1.042 75 V CA -1.990 60.117 62.300 -0.322 0.000 0.877 75 V CB 1.879 33.525 31.823 -0.295 0.000 0.996 75 V HN 0.782 nan 8.190 nan 0.000 0.425 76 P HA -0.011 nan 4.420 nan 0.000 0.264 76 P C -0.304 176.922 177.300 -0.124 0.000 1.183 76 P CA 0.166 63.132 63.100 -0.223 0.000 0.763 76 P CB 0.366 31.893 31.700 -0.288 0.000 0.807 77 D N 3.498 123.878 120.400 -0.032 0.000 2.801 77 D HA 0.028 4.668 4.640 -0.000 0.000 0.232 77 D C -0.024 176.311 176.300 0.059 0.000 1.128 77 D CA 0.241 54.252 54.000 0.019 0.000 1.003 77 D CB -0.290 40.515 40.800 0.009 0.000 1.110 77 D HN 0.410 nan 8.370 nan 0.000 0.477 78 Q N -1.753 118.124 119.800 0.128 0.000 2.737 78 Q HA 0.386 4.726 4.340 -0.000 0.000 0.307 78 Q C -0.824 175.299 176.000 0.206 0.000 0.905 78 Q CA -1.103 54.787 55.803 0.145 0.000 0.753 78 Q CB 0.298 29.113 28.738 0.129 0.000 1.463 78 Q HN 0.030 nan 8.270 nan 0.000 0.455 79 T N -1.353 113.248 114.554 0.078 0.000 2.869 79 T HA 0.627 4.977 4.350 -0.000 0.000 0.295 79 T C 0.490 175.052 174.700 -0.230 0.000 0.987 79 T CA 0.102 62.185 62.100 -0.029 0.000 1.109 79 T CB 1.135 69.985 68.868 -0.029 0.000 0.932 79 T HN 0.740 nan 8.240 nan 0.000 0.518 80 G N 2.523 111.024 108.800 -0.498 0.000 3.227 80 G HA2 0.614 4.574 3.960 -0.000 0.000 0.171 80 G HA3 0.614 4.574 3.960 -0.000 0.000 0.171 80 G C -2.084 172.652 174.900 -0.273 0.000 1.463 80 G CA -1.112 43.571 45.100 -0.696 0.000 1.016 80 G HN 0.691 nan 8.290 nan 0.000 0.594 81 P HA 0.281 nan 4.420 nan 0.000 0.268 81 P C -1.012 176.158 177.300 -0.215 0.000 1.208 81 P CA 0.358 63.352 63.100 -0.177 0.000 0.777 81 P CB 0.346 32.021 31.700 -0.043 0.000 0.875 82 H N 1.520 120.625 119.070 0.060 0.000 2.463 82 H HA 0.357 4.913 4.556 -0.000 0.000 0.332 82 H C -1.987 173.391 175.328 0.083 0.000 1.127 82 H CA -1.892 54.192 56.048 0.059 0.000 1.238 82 H CB 0.566 30.372 29.762 0.074 0.000 1.478 82 H HN 0.366 nan 8.280 nan 0.000 0.499 83 P HA 0.239 nan 4.420 nan 0.000 0.274 83 P C -0.972 176.495 177.300 0.278 0.000 1.231 83 P CA -0.339 62.883 63.100 0.205 0.000 0.790 83 P CB 1.365 33.182 31.700 0.195 0.000 0.951 84 A N 2.781 125.742 122.820 0.236 0.000 2.386 84 A HA 0.830 5.150 4.320 -0.000 0.000 0.308 84 A C -1.052 176.608 177.584 0.126 0.000 1.128 84 A CA -0.895 51.275 52.037 0.221 0.000 0.789 84 A CB 1.196 20.303 19.000 0.180 0.000 1.325 84 A HN 0.517 nan 8.150 nan 0.000 0.437 85 L N 0.802 122.062 121.223 0.061 0.000 2.436 85 L HA 0.487 4.827 4.340 -0.000 0.000 0.268 85 L C -1.307 175.491 176.870 -0.119 0.000 0.974 85 L CA -0.834 53.926 54.840 -0.134 0.000 0.826 85 L CB 2.222 44.045 42.059 -0.394 0.000 1.291 85 L HN 0.432 nan 8.230 nan 0.000 0.406 86 V N 3.859 123.655 119.914 -0.197 0.000 2.357 86 V HA 0.446 4.566 4.120 -0.000 0.000 0.284 86 V C 0.041 175.779 176.094 -0.593 0.000 1.018 86 V CA -0.584 61.519 62.300 -0.329 0.000 0.841 86 V CB 1.707 33.361 31.823 -0.282 0.000 0.991 86 V HN 0.590 nan 8.190 nan 0.000 0.437 87 R N 4.268 124.406 120.500 -0.604 0.000 2.294 87 R HA 0.503 4.843 4.340 -0.000 0.000 0.319 87 R C -1.568 174.405 176.300 -0.544 0.000 0.984 87 R CA -0.346 55.470 56.100 -0.474 0.000 0.861 87 R CB 1.103 31.233 30.300 -0.282 0.000 1.104 87 R HN 0.498 nan 8.270 nan 0.000 0.451 88 F N 3.638 123.535 119.950 -0.089 0.000 2.436 88 F HA 0.248 4.775 4.527 -0.000 0.000 0.340 88 F C 0.859 176.650 175.800 -0.015 0.000 1.113 88 F CA -0.868 57.078 58.000 -0.090 0.000 1.022 88 F CB 1.029 39.969 39.000 -0.100 0.000 1.128 88 F HN 0.613 nan 8.300 nan 0.000 0.466 89 H N 0.353 119.528 119.070 0.176 0.000 2.509 89 H HA 0.698 5.254 4.556 -0.000 0.000 0.359 89 H C 0.344 175.782 175.328 0.184 0.000 1.253 89 H CA -0.959 55.181 56.048 0.152 0.000 1.373 89 H CB 0.386 30.213 29.762 0.107 0.000 1.555 89 H HN 0.715 nan 8.280 nan 0.000 0.586 90 G N -0.542 108.500 108.800 0.403 0.000 2.569 90 G HA2 0.095 4.055 3.960 -0.000 0.000 0.249 90 G HA3 0.095 4.055 3.960 -0.000 0.000 0.249 90 G C -1.061 174.086 174.900 0.411 0.000 1.216 90 G CA -0.743 44.569 45.100 0.354 0.000 0.845 90 G HN 0.763 nan 8.290 nan 0.000 0.568 91 Y N 1.183 121.607 120.300 0.205 0.000 2.770 91 Y HA -0.072 4.478 4.550 -0.000 0.000 0.342 91 Y C 1.355 177.387 175.900 0.221 0.000 1.221 91 Y CA 1.102 59.320 58.100 0.197 0.000 1.560 91 Y CB -0.013 38.517 38.460 0.116 0.000 1.213 91 Y HN 0.853 nan 8.280 nan 0.000 0.525 92 N N 2.851 121.508 118.700 -0.072 0.000 2.714 92 N HA -0.262 4.477 4.740 -0.000 0.000 0.250 92 N C -0.505 175.081 175.510 0.127 0.000 1.117 92 N CA 1.141 54.198 53.050 0.013 0.000 0.719 92 N CB -1.130 37.428 38.487 0.119 0.000 1.081 92 N HN 0.713 nan 8.380 nan 0.000 0.557 93 A N -1.135 121.799 122.820 0.191 0.000 2.594 93 A HA 0.436 4.756 4.320 -0.000 0.000 0.287 93 A C 0.444 178.176 177.584 0.246 0.000 1.227 93 A CA 0.286 52.491 52.037 0.279 0.000 0.952 93 A CB 0.369 19.555 19.000 0.310 0.000 1.161 93 A HN 0.354 nan 8.150 nan 0.000 0.524 94 S N 0.337 116.015 115.700 -0.036 0.000 2.422 94 S HA 0.607 5.077 4.470 -0.000 0.000 0.308 94 S C -1.368 173.188 174.600 -0.075 0.000 1.097 94 S CA -0.212 57.891 58.200 -0.163 0.000 1.099 94 S CB -0.034 62.707 63.200 -0.765 0.000 0.976 94 S HN 0.295 nan 8.310 nan 0.000 0.471 95 Y N 3.133 123.413 120.300 -0.033 0.000 2.356 95 Y HA 0.296 4.846 4.550 -0.000 0.000 0.334 95 Y C 0.381 176.309 175.900 0.046 0.000 0.958 95 Y CA -0.995 57.117 58.100 0.020 0.000 1.196 95 Y CB 0.899 39.389 38.460 0.051 0.000 1.137 95 Y HN 0.684 nan 8.280 nan 0.000 0.485 96 D N 2.557 123.039 120.400 0.137 0.000 2.723 96 D HA -0.175 4.465 4.640 -0.000 0.000 0.236 96 D C 1.344 177.770 176.300 0.209 0.000 1.138 96 D CA 1.697 55.793 54.000 0.161 0.000 0.676 96 D CB -1.141 39.763 40.800 0.173 0.000 1.069 96 D HN 1.055 nan 8.370 nan 0.000 0.430 97 G N -1.070 107.823 108.800 0.156 0.000 2.166 97 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.260 97 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.260 97 G C 1.207 176.223 174.900 0.193 0.000 0.986 97 G CA 1.048 46.272 45.100 0.206 0.000 0.683 97 G HN 1.665 nan 8.290 nan 0.000 0.527 98 G N -0.608 108.265 108.800 0.122 0.000 2.258 98 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.274 98 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.274 98 G C 1.218 176.133 174.900 0.024 0.000 1.021 98 G CA 0.962 46.124 45.100 0.102 0.000 0.798 98 G HN 1.546 nan 8.290 nan 0.000 0.507 99 I N -0.422 120.066 120.570 -0.138 0.000 2.194 99 I HA -0.274 3.896 4.170 -0.000 0.000 0.246 99 I C 2.560 178.479 176.117 -0.329 0.000 1.093 99 I CA 2.086 63.128 61.300 -0.430 0.000 1.355 99 I CB -0.090 37.369 38.000 -0.902 0.000 1.046 99 I HN 0.468 nan 8.210 nan 0.000 0.413 100 H N 0.188 119.262 119.070 0.007 0.000 2.421 100 H HA -0.152 4.404 4.556 -0.000 0.000 0.298 100 H C 1.640 176.950 175.328 -0.030 0.000 1.087 100 H CA 1.969 58.041 56.048 0.040 0.000 1.330 100 H CB -0.459 29.353 29.762 0.084 0.000 1.388 100 H HN 0.522 nan 8.280 nan 0.000 0.526 101 D N 0.297 120.752 120.400 0.092 0.000 2.162 101 D HA -0.007 4.633 4.640 -0.000 0.000 0.203 101 D C 2.263 178.641 176.300 0.130 0.000 0.967 101 D CA 0.351 54.385 54.000 0.056 0.000 0.840 101 D CB 0.061 40.930 40.800 0.115 0.000 0.972 101 D HN 0.250 nan 8.370 nan 0.000 0.482 102 I N 0.382 121.028 120.570 0.126 0.000 2.163 102 I HA -0.240 3.930 4.170 -0.000 0.000 0.243 102 I C 2.195 178.359 176.117 0.079 0.000 1.085 102 I CA 0.761 62.158 61.300 0.161 0.000 1.347 102 I CB -0.274 37.776 38.000 0.084 0.000 1.044 102 I HN -0.036 nan 8.210 nan 0.000 0.408 103 V N 1.217 121.060 119.914 -0.119 0.000 2.343 103 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 103 V C 2.221 178.280 176.094 -0.058 0.000 1.051 103 V CA 1.911 64.084 62.300 -0.212 0.000 1.036 103 V CB -0.800 30.683 31.823 -0.567 0.000 0.654 103 V HN 0.448 nan 8.190 nan 0.000 0.451 104 N N -0.992 117.683 118.700 -0.041 0.000 2.149 104 N HA -0.204 4.535 4.740 -0.000 0.000 0.188 104 N C 1.577 177.109 175.510 0.038 0.000 1.019 104 N CA 1.647 54.678 53.050 -0.032 0.000 0.857 104 N CB -0.379 38.023 38.487 -0.141 0.000 0.997 104 N HN 0.635 nan 8.380 nan 0.000 0.426 105 W N 1.531 122.873 121.300 0.070 0.000 2.363 105 W HA -0.047 4.613 4.660 -0.000 0.000 0.296 105 W C 2.498 179.138 176.519 0.201 0.000 1.212 105 W CA 1.113 58.524 57.345 0.110 0.000 1.260 105 W CB -0.274 29.205 29.460 0.031 0.000 1.131 105 W HN 0.051 nan 8.180 nan 0.000 0.530 106 A N 0.135 123.136 122.820 0.302 0.000 1.908 106 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 106 A C 1.881 179.539 177.584 0.123 0.000 1.181 106 A CA 1.528 53.658 52.037 0.155 0.000 0.627 106 A CB -1.060 17.947 19.000 0.011 0.000 0.818 106 A HN 0.310 nan 8.150 nan 0.000 0.445 107 L N -1.295 119.993 121.223 0.109 0.000 2.191 107 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 107 L C 2.208 179.110 176.870 0.054 0.000 1.103 107 L CA 0.975 55.846 54.840 0.051 0.000 0.769 107 L CB -0.578 41.492 42.059 0.018 0.000 0.908 107 L HN 0.502 nan 8.230 nan 0.000 0.438 108 H N -0.195 118.940 119.070 0.108 0.000 2.556 108 H HA 0.027 4.583 4.556 -0.000 0.000 0.268 108 H C 1.445 176.794 175.328 0.036 0.000 0.996 108 H CA 0.777 56.917 56.048 0.153 0.000 1.157 108 H CB 0.384 30.361 29.762 0.358 0.000 1.355 108 H HN 0.489 nan 8.280 nan 0.000 0.597 109 G N 0.332 109.178 108.800 0.076 0.000 2.131 109 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.201 109 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.201 109 G C -0.720 174.055 174.900 -0.209 0.000 1.000 109 G CA -0.387 44.647 45.100 -0.109 0.000 0.680 109 G HN 0.322 nan 8.290 nan 0.000 0.514 110 Y N 0.442 120.840 120.300 0.163 0.000 2.328 110 Y HA 0.659 5.209 4.550 -0.000 0.000 0.336 110 Y C 0.656 176.599 175.900 0.072 0.000 0.960 110 Y CA -0.553 57.631 58.100 0.139 0.000 1.134 110 Y CB 1.870 40.432 38.460 0.170 0.000 1.166 110 Y HN 0.478 nan 8.280 nan 0.000 0.464 111 A N 2.962 125.891 122.820 0.183 0.000 2.484 111 A HA 0.425 4.745 4.320 -0.000 0.000 0.268 111 A C -0.030 177.704 177.584 0.250 0.000 1.114 111 A CA 0.077 52.173 52.037 0.098 0.000 0.780 111 A CB -0.389 18.737 19.000 0.209 0.000 1.061 111 A HN 0.688 nan 8.150 nan 0.000 0.505 112 T N 3.272 117.943 114.554 0.196 0.000 2.792 112 T HA 0.491 4.841 4.350 -0.000 0.000 0.280 112 T C -1.002 173.960 174.700 0.437 0.000 0.990 112 T CA -0.051 62.198 62.100 0.249 0.000 0.960 112 T CB 0.576 69.557 68.868 0.189 0.000 0.939 112 T HN 0.481 nan 8.240 nan 0.000 0.439 113 F N 2.937 123.012 119.950 0.210 0.000 2.403 113 F HA 0.634 5.161 4.527 -0.000 0.000 0.355 113 F C 0.295 176.101 175.800 0.009 0.000 1.119 113 F CA -1.423 56.694 58.000 0.196 0.000 1.007 113 F CB 0.890 39.946 39.000 0.092 0.000 1.194 113 F HN 0.607 nan 8.300 nan 0.000 0.443 114 G N 7.736 116.312 108.800 -0.372 0.000 2.663 114 G HA2 0.259 4.219 3.960 -0.000 0.000 0.320 114 G HA3 0.259 4.219 3.960 -0.000 0.000 0.320 114 G C -0.141 174.266 174.900 -0.820 0.000 0.937 114 G CA -0.707 44.106 45.100 -0.479 0.000 1.332 114 G HN 0.788 nan 8.290 nan 0.000 0.461 115 M N 3.337 122.225 119.600 -1.187 0.000 2.269 115 M HA 0.201 4.681 4.480 -0.000 0.000 0.350 115 M C -0.385 175.808 176.300 -0.178 0.000 1.429 115 M CA 0.058 54.886 55.300 -0.786 0.000 1.063 115 M CB 0.297 32.664 32.600 -0.388 0.000 1.841 115 M HN 0.187 nan 8.290 nan 0.000 0.455 116 L N 6.213 127.407 121.223 -0.049 0.000 2.290 116 L HA 0.300 4.640 4.340 -0.000 0.000 0.284 116 L C -0.391 176.542 176.870 0.104 0.000 1.078 116 L CA -0.888 54.021 54.840 0.115 0.000 0.815 116 L CB 1.049 43.117 42.059 0.015 0.000 1.162 116 L HN 0.462 nan 8.230 nan 0.000 0.435 117 V N 4.548 124.573 119.914 0.185 0.000 2.521 117 V HA 0.092 4.212 4.120 -0.000 0.000 0.286 117 V C 0.793 176.844 176.094 -0.072 0.000 1.034 117 V CA -0.560 61.723 62.300 -0.027 0.000 1.045 117 V CB 0.492 32.193 31.823 -0.204 0.000 0.974 117 V HN 0.727 nan 8.190 nan 0.000 0.480 118 R N 4.265 124.699 120.500 -0.110 0.000 2.870 118 R HA -0.079 4.261 4.340 -0.000 0.000 0.283 118 R C 1.488 177.731 176.300 -0.095 0.000 0.805 118 R CA 0.937 56.981 56.100 -0.094 0.000 1.110 118 R CB -0.692 29.526 30.300 -0.138 0.000 0.900 118 R HN 1.225 nan 8.270 nan 0.000 0.406 119 G N 1.982 110.759 108.800 -0.039 0.000 2.189 119 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.267 119 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.267 119 G C 0.653 175.504 174.900 -0.081 0.000 0.975 119 G CA 0.935 46.051 45.100 0.027 0.000 0.644 119 G HN 0.658 nan 8.290 nan 0.000 0.537 120 Q N -1.026 118.582 119.800 -0.319 0.000 2.093 120 Q HA 0.371 4.711 4.340 -0.000 0.000 0.234 120 Q C 2.710 178.614 176.000 -0.158 0.000 0.988 120 Q CA 0.360 55.926 55.803 -0.396 0.000 0.855 120 Q CB -0.366 28.045 28.738 -0.546 0.000 1.026 120 Q HN 0.399 nan 8.270 nan 0.000 0.506 121 G N -0.231 108.481 108.800 -0.148 0.000 2.598 121 G HA2 0.306 4.266 3.960 -0.000 0.000 0.215 121 G HA3 0.306 4.266 3.960 -0.000 0.000 0.215 121 G C 0.392 175.224 174.900 -0.112 0.000 1.131 121 G CA 0.714 45.672 45.100 -0.235 0.000 0.785 121 G HN 0.525 nan 8.290 nan 0.000 0.539 122 G N -2.133 106.630 108.800 -0.062 0.000 2.352 122 G HA2 0.493 4.453 3.960 -0.000 0.000 0.283 122 G HA3 0.493 4.453 3.960 -0.000 0.000 0.283 122 G C -0.483 174.393 174.900 -0.041 0.000 1.308 122 G CA 0.123 45.193 45.100 -0.051 0.000 0.892 122 G HN 1.150 nan 8.290 nan 0.000 0.504 123 S N -1.413 114.257 115.700 -0.051 0.000 3.273 123 S HA -0.054 4.416 4.470 -0.000 0.000 0.842 123 S C -0.143 174.434 174.600 -0.037 0.000 1.077 123 S CA 0.689 58.853 58.200 -0.060 0.000 1.159 123 S CB -0.316 62.845 63.200 -0.065 0.000 0.798 123 S HN 1.272 nan 8.310 nan 0.000 0.271 124 E N 0.688 120.864 120.200 -0.040 0.000 2.319 124 E HA 0.421 4.771 4.350 -0.000 0.000 0.268 124 E C -1.038 175.561 176.600 -0.002 0.000 1.050 124 E CA -0.546 55.846 56.400 -0.014 0.000 0.878 124 E CB 0.839 30.528 29.700 -0.017 0.000 1.066 124 E HN 0.471 nan 8.360 nan 0.000 0.406 125 D N 2.559 122.975 120.400 0.027 0.000 2.389 125 D HA 0.076 4.716 4.640 -0.000 0.000 0.256 125 D C 0.436 176.764 176.300 0.046 0.000 1.239 125 D CA -0.265 53.761 54.000 0.044 0.000 0.925 125 D CB 1.322 42.178 40.800 0.093 0.000 1.145 125 D HN 0.543 nan 8.370 nan 0.000 0.542 126 T N -0.717 113.855 114.554 0.029 0.000 3.085 126 T HA -0.026 4.324 4.350 -0.000 0.000 0.263 126 T C 1.058 175.774 174.700 0.027 0.000 1.127 126 T CA -0.032 62.079 62.100 0.018 0.000 1.103 126 T CB -0.196 68.670 68.868 -0.004 0.000 0.921 126 T HN 0.284 nan 8.240 nan 0.000 0.510 127 S N 2.903 118.635 115.700 0.052 0.000 2.498 127 S HA 0.393 4.863 4.470 -0.000 0.000 0.281 127 S C 0.544 175.181 174.600 0.062 0.000 1.265 127 S CA -0.665 57.576 58.200 0.069 0.000 1.071 127 S CB 0.239 63.503 63.200 0.108 0.000 0.894 127 S HN 0.679 nan 8.310 nan 0.000 0.491 128 V N 1.846 121.791 119.914 0.051 0.000 3.319 128 V HA 0.457 4.577 4.120 -0.000 0.000 0.303 128 V C 0.376 176.500 176.094 0.050 0.000 1.094 128 V CA -0.563 61.765 62.300 0.047 0.000 1.106 128 V CB 0.231 32.077 31.823 0.038 0.000 1.099 128 V HN 0.866 nan 8.190 nan 0.000 0.476 129 T N 4.475 119.062 114.554 0.055 0.000 2.762 129 T HA 0.396 4.746 4.350 -0.000 0.000 0.303 129 T C -1.521 173.220 174.700 0.069 0.000 0.977 129 T CA -0.392 61.747 62.100 0.065 0.000 0.961 129 T CB 1.027 69.959 68.868 0.107 0.000 0.944 129 T HN 0.799 nan 8.240 nan 0.000 0.481 130 P HA 0.100 nan 4.420 nan 0.000 0.216 130 P C 0.818 178.165 177.300 0.079 0.000 1.150 130 P CA 0.724 63.862 63.100 0.064 0.000 0.837 130 P CB 0.241 31.977 31.700 0.060 0.000 0.786 131 G N -2.845 106.022 108.800 0.111 0.000 2.490 131 G HA2 0.471 4.431 3.960 -0.000 0.000 0.308 131 G HA3 0.471 4.431 3.960 -0.000 0.000 0.308 131 G C -0.746 174.258 174.900 0.173 0.000 1.286 131 G CA -0.252 44.919 45.100 0.119 0.000 0.825 131 G HN 0.157 nan 8.290 nan 0.000 0.479 132 G N -0.846 108.036 108.800 0.137 0.000 2.414 132 G HA2 0.555 4.515 3.960 -0.000 0.000 0.236 132 G HA3 0.555 4.515 3.960 -0.000 0.000 0.236 132 G C -0.078 174.993 174.900 0.286 0.000 1.293 132 G CA 1.028 46.200 45.100 0.121 0.000 0.869 132 G HN 1.576 nan 8.290 nan 0.000 0.556 133 H N -1.404 117.750 119.070 0.140 0.000 2.981 133 H HA 0.703 5.259 4.556 -0.000 0.000 0.327 133 H C -0.092 175.313 175.328 0.129 0.000 1.342 133 H CA -0.568 55.614 56.048 0.222 0.000 1.123 133 H CB 0.743 30.527 29.762 0.036 0.000 1.851 133 H HN 0.740 nan 8.280 nan 0.000 0.531 134 A N 1.463 124.465 122.820 0.303 0.000 2.425 134 A HA 0.303 4.623 4.320 -0.000 0.000 0.242 134 A C 0.244 177.860 177.584 0.054 0.000 1.077 134 A CA -0.672 51.439 52.037 0.124 0.000 0.781 134 A CB -0.038 19.052 19.000 0.151 0.000 1.020 134 A HN 0.818 nan 8.150 nan 0.000 0.494 135 L N 1.802 122.999 121.223 -0.043 0.000 2.667 135 L HA 0.345 4.684 4.340 -0.000 0.000 0.278 135 L C 0.877 177.706 176.870 -0.067 0.000 1.217 135 L CA 1.530 56.312 54.840 -0.096 0.000 0.935 135 L CB -0.510 41.501 42.059 -0.080 0.000 1.193 135 L HN 1.364 nan 8.230 nan 0.000 0.493 136 G N 4.305 112.988 108.800 -0.196 0.000 2.343 136 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.562 136 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.562 136 G C -0.378 174.294 174.900 -0.380 0.000 1.269 136 G CA -0.150 44.786 45.100 -0.273 0.000 1.011 136 G HN 0.648 nan 8.290 nan 0.000 0.498 137 W N -0.243 121.014 121.300 -0.072 0.000 2.907 137 W HA 0.164 4.824 4.660 0.000 0.000 0.271 137 W C 2.433 178.730 176.519 -0.370 0.000 1.253 137 W CA 0.558 57.600 57.345 -0.506 0.000 1.501 137 W CB -0.313 28.544 29.460 -1.005 0.000 1.047 137 W HN 0.372 nan 8.180 nan 0.000 0.610 138 M N 0.388 120.112 119.600 0.207 0.000 2.195 138 M HA -0.123 4.357 4.480 -0.000 0.000 0.260 138 M C 1.641 177.991 176.300 0.082 0.000 1.066 138 M CA 2.006 57.444 55.300 0.230 0.000 1.089 138 M CB -2.094 30.635 32.600 0.215 0.000 1.377 138 M HN -0.041 nan 8.290 nan 0.000 0.411 139 T N -3.419 111.071 114.554 -0.108 0.000 3.129 139 T HA 0.181 4.531 4.350 -0.000 0.000 0.267 139 T C 0.465 174.910 174.700 -0.425 0.000 1.018 139 T CA -0.487 61.442 62.100 -0.284 0.000 0.903 139 T CB 0.187 68.734 68.868 -0.535 0.000 1.067 139 T HN 0.252 nan 8.240 nan 0.000 0.549 140 K N 1.828 121.883 120.400 -0.574 0.000 2.412 140 K HA 0.360 4.680 4.320 -0.000 0.000 0.284 140 K C 1.218 177.611 176.600 -0.345 0.000 1.046 140 K CA 0.772 56.613 56.287 -0.743 0.000 0.999 140 K CB -0.525 31.592 32.500 -0.638 0.000 0.941 140 K HN 0.409 nan 8.250 nan 0.000 0.474 141 G N 4.744 113.424 108.800 -0.200 0.000 2.305 141 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.287 141 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.287 141 G C 0.424 175.371 174.900 0.078 0.000 1.036 141 G CA 0.416 45.495 45.100 -0.035 0.000 0.887 141 G HN 0.827 nan 8.290 nan 0.000 0.505 142 I N -0.655 119.933 120.570 0.029 0.000 3.176 142 I HA 0.097 4.267 4.170 -0.000 0.000 0.275 142 I C 2.171 178.277 176.117 -0.019 0.000 1.298 142 I CA 0.441 61.764 61.300 0.038 0.000 1.445 142 I CB 0.039 37.897 38.000 -0.237 0.000 1.075 142 I HN 0.369 nan 8.210 nan 0.000 0.482 143 L N -0.420 120.822 121.223 0.031 0.000 2.610 143 L HA 0.064 4.404 4.340 -0.000 0.000 0.232 143 L C 0.613 177.503 176.870 0.033 0.000 1.149 143 L CA 0.213 55.088 54.840 0.058 0.000 0.872 143 L CB -0.306 41.812 42.059 0.099 0.000 0.992 143 L HN 0.144 nan 8.230 nan 0.000 0.447 144 S N -0.719 114.995 115.700 0.024 0.000 2.562 144 S HA 0.189 4.659 4.470 -0.000 0.000 0.274 144 S C 0.703 175.292 174.600 -0.018 0.000 1.160 144 S CA -0.896 57.296 58.200 -0.013 0.000 0.933 144 S CB 1.301 64.503 63.200 0.003 0.000 1.100 144 S HN 0.307 nan 8.310 nan 0.000 0.468 145 K N 2.537 122.821 120.400 -0.192 0.000 2.103 145 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 145 K C 0.479 177.066 176.600 -0.022 0.000 1.048 145 K CA 1.764 57.849 56.287 -0.337 0.000 0.930 145 K CB -0.317 31.325 32.500 -1.430 0.000 0.716 145 K HN 0.493 nan 8.250 nan 0.000 0.444 146 D N 1.231 121.635 120.400 0.007 0.000 2.178 146 D HA -0.094 4.546 4.640 -0.000 0.000 0.202 146 D C 1.878 178.272 176.300 0.158 0.000 0.974 146 D CA 1.958 56.048 54.000 0.150 0.000 0.841 146 D CB 0.043 40.904 40.800 0.101 0.000 0.953 146 D HN 0.597 nan 8.370 nan 0.000 0.478 147 T N -2.802 111.827 114.554 0.124 0.000 3.022 147 T HA -0.027 4.323 4.350 -0.000 0.000 0.250 147 T C 0.862 175.615 174.700 0.088 0.000 1.060 147 T CA -0.510 61.657 62.100 0.111 0.000 1.013 147 T CB -0.362 68.554 68.868 0.079 0.000 0.982 147 T HN -0.068 nan 8.240 nan 0.000 0.508 148 Y N 2.046 122.323 120.300 -0.039 0.000 2.702 148 Y HA 0.115 4.665 4.550 -0.000 0.000 0.336 148 Y C 1.435 177.216 175.900 -0.199 0.000 1.235 148 Y CA -1.542 56.460 58.100 -0.162 0.000 1.492 148 Y CB 0.219 38.490 38.460 -0.316 0.000 1.308 148 Y HN 0.188 nan 8.280 nan 0.000 0.589 149 Y N 4.425 124.020 120.300 -1.175 0.000 2.114 149 Y HA -0.347 4.203 4.550 -0.000 0.000 0.282 149 Y C 1.381 176.781 175.900 -0.834 0.000 1.165 149 Y CA 2.204 59.753 58.100 -0.919 0.000 1.148 149 Y CB -0.615 37.265 38.460 -0.967 0.000 0.972 149 Y HN 0.758 nan 8.280 nan 0.000 0.504 150 Y N 0.129 119.864 120.300 -0.941 0.000 2.616 150 Y HA -0.030 4.520 4.550 -0.000 0.000 0.296 150 Y C 2.556 178.196 175.900 -0.433 0.000 1.154 150 Y CA 0.969 58.682 58.100 -0.645 0.000 1.325 150 Y CB -0.456 37.703 38.460 -0.502 0.000 1.007 150 Y HN 0.115 nan 8.280 nan 0.000 0.542 151 R N 0.087 120.474 120.500 -0.189 0.000 2.070 151 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 151 R C 2.544 178.802 176.300 -0.070 0.000 1.138 151 R CA 1.601 57.810 56.100 0.183 0.000 0.936 151 R CB -0.852 29.509 30.300 0.102 0.000 0.839 151 R HN 0.401 nan 8.270 nan 0.000 0.429 152 G N 0.083 108.759 108.800 -0.207 0.000 2.440 152 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 152 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 152 G C 1.437 176.318 174.900 -0.032 0.000 1.154 152 G CA 0.981 46.025 45.100 -0.094 0.000 0.767 152 G HN 0.255 nan 8.290 nan 0.000 0.552 153 V N -0.167 119.660 119.914 -0.145 0.000 2.343 153 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 153 V C 2.444 178.684 176.094 0.243 0.000 1.051 153 V CA 1.345 63.633 62.300 -0.021 0.000 1.036 153 V CB -0.674 31.075 31.823 -0.124 0.000 0.654 153 V HN 0.370 nan 8.190 nan 0.000 0.451 154 Y N 0.026 120.392 120.300 0.111 0.000 2.224 154 Y HA -0.118 4.432 4.550 -0.000 0.000 0.289 154 Y C 2.250 178.200 175.900 0.082 0.000 1.146 154 Y CA 0.893 59.063 58.100 0.115 0.000 1.182 154 Y CB -0.680 37.935 38.460 0.258 0.000 0.983 154 Y HN 0.175 nan 8.280 nan 0.000 0.524 155 L N -0.699 120.689 121.223 0.275 0.000 2.156 155 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 155 L C 1.830 178.814 176.870 0.190 0.000 1.095 155 L CA 1.023 55.973 54.840 0.183 0.000 0.770 155 L CB -0.422 41.699 42.059 0.103 0.000 0.914 155 L HN 0.065 nan 8.230 nan 0.000 0.439 156 D N 0.462 120.988 120.400 0.210 0.000 2.178 156 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 156 D C 2.215 178.711 176.300 0.327 0.000 0.980 156 D CA 1.398 55.562 54.000 0.275 0.000 0.842 156 D CB 0.079 41.001 40.800 0.204 0.000 0.948 156 D HN 0.305 nan 8.370 nan 0.000 0.472 157 A N 0.432 123.402 122.820 0.251 0.000 1.929 157 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 157 A C 2.488 180.197 177.584 0.210 0.000 1.176 157 A CA 0.838 53.057 52.037 0.304 0.000 0.628 157 A CB -0.551 18.434 19.000 -0.026 0.000 0.816 157 A HN 0.124 nan 8.150 nan 0.000 0.444 158 V N 0.252 120.230 119.914 0.106 0.000 2.261 158 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 158 V C 2.670 178.772 176.094 0.014 0.000 1.047 158 V CA 2.338 64.664 62.300 0.043 0.000 1.015 158 V CB -0.800 31.040 31.823 0.029 0.000 0.642 158 V HN 0.632 nan 8.190 nan 0.000 0.446 159 R N 1.177 121.700 120.500 0.039 0.000 2.105 159 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 159 R C 2.104 178.228 176.300 -0.295 0.000 1.135 159 R CA 1.946 58.006 56.100 -0.068 0.000 0.967 159 R CB -1.101 29.246 30.300 0.078 0.000 0.861 159 R HN 0.465 nan 8.270 nan 0.000 0.442 160 A N 0.497 123.223 122.820 -0.156 0.000 1.883 160 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 160 A C 2.305 179.735 177.584 -0.257 0.000 1.186 160 A CA 1.764 53.666 52.037 -0.224 0.000 0.624 160 A CB -0.699 18.478 19.000 0.295 0.000 0.822 160 A HN 0.371 nan 8.150 nan 0.000 0.444 161 L N -0.694 120.462 121.223 -0.113 0.000 2.046 161 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 161 L C 2.574 179.309 176.870 -0.224 0.000 1.077 161 L CA 1.709 56.470 54.840 -0.131 0.000 0.747 161 L CB -0.662 41.368 42.059 -0.048 0.000 0.896 161 L HN 0.486 nan 8.230 nan 0.000 0.432 162 E N -0.520 119.546 120.200 -0.222 0.000 2.204 162 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 162 E C 2.240 178.638 176.600 -0.337 0.000 0.989 162 E CA 0.987 57.249 56.400 -0.230 0.000 0.824 162 E CB -0.022 29.573 29.700 -0.174 0.000 0.756 162 E HN 0.304 nan 8.360 nan 0.000 0.477 163 V N 1.376 120.996 119.914 -0.490 0.000 2.346 163 V HA -0.171 3.949 4.120 -0.000 0.000 0.244 163 V C 2.112 177.612 176.094 -0.989 0.000 1.037 163 V CA 0.985 62.882 62.300 -0.672 0.000 1.029 163 V CB -0.143 31.161 31.823 -0.864 0.000 0.663 163 V HN 0.265 nan 8.190 nan 0.000 0.454 164 I N 0.114 120.131 120.570 -0.922 0.000 2.439 164 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 164 I C 2.417 178.168 176.117 -0.610 0.000 1.139 164 I CA 1.403 62.101 61.300 -1.002 0.000 1.438 164 I CB -1.145 36.519 38.000 -0.560 0.000 1.085 164 I HN 0.450 nan 8.210 nan 0.000 0.427 165 Q N 0.908 120.465 119.800 -0.404 0.000 2.437 165 Q HA -0.149 4.191 4.340 -0.000 0.000 0.210 165 Q C 2.014 177.883 176.000 -0.218 0.000 0.972 165 Q CA 1.582 57.237 55.803 -0.247 0.000 0.903 165 Q CB 0.201 28.821 28.738 -0.197 0.000 0.967 165 Q HN 0.579 nan 8.270 nan 0.000 0.486 166 S N -0.961 114.561 115.700 -0.297 0.000 2.524 166 S HA 0.115 4.585 4.470 -0.000 0.000 0.216 166 S C 0.274 174.882 174.600 0.014 0.000 0.987 166 S CA -0.556 57.551 58.200 -0.155 0.000 0.909 166 S CB 0.016 63.120 63.200 -0.162 0.000 0.781 166 S HN 0.117 nan 8.310 nan 0.000 0.521 167 F N 3.240 123.121 119.950 -0.114 0.000 2.529 167 F HA 0.367 4.894 4.527 -0.000 0.000 0.365 167 F C -1.307 174.475 175.800 -0.030 0.000 1.102 167 F CA -2.682 55.271 58.000 -0.079 0.000 1.271 167 F CB -0.216 38.739 39.000 -0.076 0.000 1.120 167 F HN 0.014 nan 8.300 nan 0.000 0.579 168 P HA -0.203 nan 4.420 nan 0.000 0.215 168 P C 1.295 178.652 177.300 0.095 0.000 1.157 168 P CA 1.705 64.858 63.100 0.088 0.000 0.874 168 P CB 0.061 31.788 31.700 0.044 0.000 0.790 169 E N -0.309 119.978 120.200 0.144 0.000 2.511 169 E HA -0.011 4.339 4.350 -0.000 0.000 0.196 169 E C -0.113 176.621 176.600 0.223 0.000 1.066 169 E CA 0.462 56.966 56.400 0.172 0.000 0.871 169 E CB -0.480 29.382 29.700 0.270 0.000 0.863 169 E HN 0.075 nan 8.360 nan 0.000 0.520 170 V N 2.258 122.290 119.914 0.197 0.000 2.459 170 V HA 0.112 4.232 4.120 -0.000 0.000 0.295 170 V C -0.454 175.679 176.094 0.064 0.000 1.029 170 V CA -0.972 61.431 62.300 0.170 0.000 0.874 170 V CB 1.596 33.524 31.823 0.175 0.000 0.985 170 V HN 0.037 nan 8.190 nan 0.000 0.438 171 D N 3.360 123.795 120.400 0.058 0.000 2.352 171 D HA 0.090 4.730 4.640 -0.000 0.000 0.245 171 D C 1.399 177.663 176.300 -0.060 0.000 1.224 171 D CA -0.279 53.724 54.000 0.006 0.000 0.879 171 D CB 1.040 41.873 40.800 0.054 0.000 1.057 171 D HN 0.782 nan 8.370 nan 0.000 0.491 172 E N 2.914 122.992 120.200 -0.204 0.000 2.396 172 E HA -0.249 4.101 4.350 -0.000 0.000 0.200 172 E C 0.351 176.773 176.600 -0.297 0.000 1.023 172 E CA 1.034 57.266 56.400 -0.281 0.000 0.857 172 E CB -0.226 29.258 29.700 -0.361 0.000 0.775 172 E HN 0.583 nan 8.360 nan 0.000 0.525 173 H N 0.522 119.601 119.070 0.015 0.000 2.551 173 H HA 0.290 4.846 4.556 -0.000 0.000 0.271 173 H C 0.253 175.599 175.328 0.031 0.000 0.984 173 H CA 0.160 56.218 56.048 0.016 0.000 1.164 173 H CB 0.419 30.188 29.762 0.012 0.000 1.437 173 H HN 0.114 nan 8.280 nan 0.000 0.550 174 R N 0.905 121.472 120.500 0.111 0.000 2.782 174 R HA 0.375 4.715 4.340 -0.000 0.000 0.293 174 R C -0.682 175.682 176.300 0.107 0.000 1.333 174 R CA -0.097 56.073 56.100 0.117 0.000 1.479 174 R CB 0.904 31.280 30.300 0.128 0.000 1.306 174 R HN 0.032 nan 8.270 nan 0.000 0.654 175 I N 0.223 120.834 120.570 0.068 0.000 2.441 175 I HA 0.515 4.685 4.170 -0.000 0.000 0.295 175 I C 0.545 176.679 176.117 0.028 0.000 0.994 175 I CA -0.818 60.508 61.300 0.045 0.000 1.144 175 I CB 2.137 40.139 38.000 0.004 0.000 1.314 175 I HN 0.251 nan 8.210 nan 0.000 0.445 176 G N 4.308 113.106 108.800 -0.003 0.000 2.519 176 G HA2 0.669 4.629 3.960 -0.000 0.000 0.307 176 G HA3 0.669 4.629 3.960 -0.000 0.000 0.307 176 G C -1.108 173.754 174.900 -0.063 0.000 1.266 176 G CA -0.527 44.550 45.100 -0.037 0.000 0.970 176 G HN 0.483 nan 8.290 nan 0.000 0.481 177 V N -0.266 119.637 119.914 -0.018 0.000 2.444 177 V HA 0.844 4.964 4.120 -0.000 0.000 0.294 177 V C -0.052 176.052 176.094 0.016 0.000 1.022 177 V CA -0.939 61.390 62.300 0.048 0.000 0.850 177 V CB 0.591 32.522 31.823 0.179 0.000 0.992 177 V HN 0.927 nan 8.190 nan 0.000 0.426 178 I N 1.483 122.037 120.570 -0.027 0.000 3.042 178 I HA 1.134 5.304 4.170 -0.000 0.000 0.310 178 I C 0.068 176.225 176.117 0.067 0.000 1.117 178 I CA -0.806 60.464 61.300 -0.052 0.000 1.003 178 I CB 2.435 40.286 38.000 -0.248 0.000 1.228 178 I HN 1.096 nan 8.210 nan 0.000 0.443 179 G N 0.985 109.817 108.800 0.053 0.000 2.325 179 G HA2 0.522 4.482 3.960 -0.000 0.000 0.297 179 G HA3 0.522 4.482 3.960 -0.000 0.000 0.297 179 G C -1.537 173.376 174.900 0.023 0.000 1.448 179 G CA -0.236 44.924 45.100 0.100 0.000 0.838 179 G HN 1.083 nan 8.290 nan 0.000 0.579 180 G N -0.918 107.906 108.800 0.039 0.000 2.542 180 G HA2 0.726 4.686 3.960 -0.000 0.000 0.311 180 G HA3 0.726 4.686 3.960 -0.000 0.000 0.311 180 G C 0.516 175.474 174.900 0.097 0.000 1.298 180 G CA 0.980 46.035 45.100 -0.076 0.000 0.973 180 G HN 2.105 nan 8.290 nan 0.000 0.487 181 S N 0.218 116.008 115.700 0.150 0.000 4.155 181 S HA -0.403 4.067 4.470 -0.000 0.000 0.552 181 S C 2.055 176.810 174.600 0.259 0.000 1.869 181 S CA 2.309 60.703 58.200 0.324 0.000 4.246 181 S CB -1.563 61.874 63.200 0.395 0.000 0.245 181 S HN 1.120 nan 8.310 nan 0.000 0.461 182 Q N 1.122 121.073 119.800 0.252 0.000 2.124 182 Q HA -0.009 4.331 4.340 -0.000 0.000 0.202 182 Q C 2.148 178.248 176.000 0.167 0.000 0.977 182 Q CA 2.025 58.016 55.803 0.312 0.000 0.850 182 Q CB -1.043 27.927 28.738 0.387 0.000 0.901 182 Q HN 0.783 nan 8.270 nan 0.000 0.429 183 G N -0.301 108.587 108.800 0.147 0.000 2.443 183 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.219 183 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.219 183 G C 1.254 176.184 174.900 0.049 0.000 1.131 183 G CA 0.554 45.731 45.100 0.128 0.000 0.775 183 G HN 0.514 nan 8.290 nan 0.000 0.547 184 G N 0.822 109.642 108.800 0.034 0.000 2.408 184 G HA2 0.156 4.116 3.960 -0.000 0.000 0.215 184 G HA3 0.156 4.116 3.960 -0.000 0.000 0.215 184 G C 1.950 176.809 174.900 -0.069 0.000 1.156 184 G CA 1.277 46.363 45.100 -0.024 0.000 0.793 184 G HN 0.546 nan 8.290 nan 0.000 0.535 185 A N 0.630 123.422 122.820 -0.046 0.000 1.929 185 A HA 0.202 4.522 4.320 -0.000 0.000 0.216 185 A C 2.366 179.762 177.584 -0.314 0.000 1.176 185 A CA 0.851 52.821 52.037 -0.111 0.000 0.628 185 A CB -0.302 18.681 19.000 -0.029 0.000 0.816 185 A HN 0.330 nan 8.150 nan 0.000 0.444 186 L N -0.839 120.149 121.223 -0.392 0.000 2.093 186 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 186 L C 3.035 179.349 176.870 -0.926 0.000 1.085 186 L CA 1.007 55.382 54.840 -0.775 0.000 0.755 186 L CB -0.677 40.810 42.059 -0.954 0.000 0.904 186 L HN 0.438 nan 8.230 nan 0.000 0.435 187 A N 0.642 123.106 122.820 -0.593 0.000 1.855 187 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 187 A C 2.227 179.689 177.584 -0.204 0.000 1.191 187 A CA 1.264 53.144 52.037 -0.263 0.000 0.613 187 A CB -0.570 18.434 19.000 0.007 0.000 0.829 187 A HN 0.275 nan 8.150 nan 0.000 0.442 188 I N -0.090 120.368 120.570 -0.186 0.000 2.127 188 I HA -0.329 3.841 4.170 -0.000 0.000 0.241 188 I C 3.032 179.038 176.117 -0.186 0.000 1.075 188 I CA 1.197 62.414 61.300 -0.139 0.000 1.334 188 I CB -0.430 37.507 38.000 -0.105 0.000 1.040 188 I HN 0.374 nan 8.210 nan 0.000 0.405 189 A N 0.755 123.382 122.820 -0.321 0.000 1.892 189 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 189 A C 2.521 179.900 177.584 -0.342 0.000 1.188 189 A CA 2.306 54.086 52.037 -0.428 0.000 0.631 189 A CB -0.989 17.428 19.000 -0.971 0.000 0.822 189 A HN 0.482 nan 8.150 nan 0.000 0.447 190 A N -0.460 122.154 122.820 -0.342 0.000 1.930 190 A HA 0.200 4.520 4.320 -0.000 0.000 0.217 190 A C 2.481 180.001 177.584 -0.107 0.000 1.175 190 A CA 1.998 53.913 52.037 -0.202 0.000 0.627 190 A CB -0.950 17.960 19.000 -0.150 0.000 0.815 190 A HN 1.128 nan 8.150 nan 0.000 0.443 191 A N -0.289 122.479 122.820 -0.086 0.000 1.969 191 A HA 0.215 4.535 4.320 -0.000 0.000 0.218 191 A C 2.392 179.965 177.584 -0.019 0.000 1.169 191 A CA 1.827 53.842 52.037 -0.037 0.000 0.635 191 A CB -0.748 18.240 19.000 -0.020 0.000 0.810 191 A HN 0.984 nan 8.150 nan 0.000 0.445 192 A N -0.737 122.076 122.820 -0.011 0.000 1.968 192 A HA 0.179 4.499 4.320 -0.000 0.000 0.217 192 A C 1.979 179.606 177.584 0.072 0.000 1.169 192 A CA 1.223 53.323 52.037 0.105 0.000 0.638 192 A CB -0.307 18.784 19.000 0.150 0.000 0.812 192 A HN 0.449 nan 8.150 nan 0.000 0.446 193 L N -1.406 119.787 121.223 -0.050 0.000 2.513 193 L HA 0.168 4.508 4.340 -0.000 0.000 0.222 193 L C 1.023 177.820 176.870 -0.122 0.000 1.096 193 L CA 0.367 55.133 54.840 -0.123 0.000 0.857 193 L CB 0.330 42.289 42.059 -0.166 0.000 1.026 193 L HN 0.347 nan 8.230 nan 0.000 0.469 194 S N -0.633 115.014 115.700 -0.089 0.000 2.568 194 S HA 0.264 4.734 4.470 -0.000 0.000 0.293 194 S C -0.198 174.366 174.600 -0.060 0.000 1.089 194 S CA -0.686 57.470 58.200 -0.074 0.000 0.945 194 S CB 1.532 64.699 63.200 -0.055 0.000 1.077 194 S HN 0.269 nan 8.310 nan 0.000 0.485 195 D N 2.772 123.138 120.400 -0.057 0.000 2.369 195 D HA 0.074 4.714 4.640 -0.000 0.000 0.211 195 D C 1.386 177.670 176.300 -0.026 0.000 1.077 195 D CA 0.010 53.987 54.000 -0.039 0.000 0.842 195 D CB -0.267 40.509 40.800 -0.041 0.000 0.947 195 D HN 0.429 nan 8.370 nan 0.000 0.509 196 I N 0.706 121.254 120.570 -0.036 0.000 2.264 196 I HA -0.075 4.095 4.170 -0.000 0.000 0.248 196 I C -1.445 174.661 176.117 -0.019 0.000 1.111 196 I CA 0.476 61.753 61.300 -0.038 0.000 1.382 196 I CB -1.570 36.394 38.000 -0.061 0.000 1.060 196 I HN -0.032 nan 8.210 nan 0.000 0.418 197 P HA 0.023 nan 4.420 nan 0.000 0.271 197 P C 0.510 177.819 177.300 0.015 0.000 1.216 197 P CA 0.215 63.319 63.100 0.007 0.000 0.771 197 P CB 0.716 32.424 31.700 0.013 0.000 0.864 198 K N 2.607 123.021 120.400 0.024 0.000 2.202 198 K HA 0.099 4.419 4.320 -0.000 0.000 0.201 198 K C 0.363 176.963 176.600 0.000 0.000 1.051 198 K CA 0.721 57.024 56.287 0.026 0.000 0.977 198 K CB 0.332 32.861 32.500 0.049 0.000 0.792 198 K HN 0.382 nan 8.250 nan 0.000 0.469 199 V N -1.690 118.229 119.914 0.007 0.000 3.130 199 V HA 0.643 4.763 4.120 -0.000 0.000 0.310 199 V C -1.023 175.130 176.094 0.099 0.000 1.158 199 V CA -1.029 61.292 62.300 0.036 0.000 1.029 199 V CB 2.083 33.880 31.823 -0.043 0.000 1.057 199 V HN -0.220 nan 8.190 nan 0.000 0.436 200 V N 1.535 121.537 119.914 0.147 0.000 2.638 200 V HA 0.699 4.819 4.120 -0.000 0.000 0.306 200 V C -0.674 175.411 176.094 -0.015 0.000 1.052 200 V CA -0.474 61.861 62.300 0.057 0.000 0.885 200 V CB 1.865 33.698 31.823 0.016 0.000 0.999 200 V HN 0.842 nan 8.190 nan 0.000 0.424 201 V N 3.363 123.251 119.914 -0.044 0.000 2.443 201 V HA 0.881 5.001 4.120 -0.000 0.000 0.293 201 V C 0.002 176.068 176.094 -0.047 0.000 1.021 201 V CA -0.391 61.848 62.300 -0.102 0.000 0.848 201 V CB 1.662 33.422 31.823 -0.105 0.000 0.998 201 V HN 1.049 nan 8.190 nan 0.000 0.424 202 A N 3.444 126.231 122.820 -0.055 0.000 2.375 202 A HA 0.783 5.103 4.320 -0.000 0.000 0.295 202 A C -1.077 176.375 177.584 -0.220 0.000 1.066 202 A CA -0.680 51.298 52.037 -0.097 0.000 0.722 202 A CB 1.023 19.972 19.000 -0.085 0.000 1.206 202 A HN 0.768 nan 8.150 nan 0.000 0.435 203 D N 1.766 121.935 120.400 -0.385 0.000 2.256 203 D HA 0.417 5.057 4.640 -0.000 0.000 0.250 203 D C -0.212 175.543 176.300 -0.908 0.000 1.093 203 D CA 0.323 53.787 54.000 -0.893 0.000 0.882 203 D CB 0.123 40.146 40.800 -1.294 0.000 1.185 203 D HN 0.579 nan 8.370 nan 0.000 0.437 204 Y N -0.835 119.367 120.300 -0.163 0.000 3.045 204 Y HA -0.187 4.363 4.550 -0.000 0.000 0.218 204 Y C -2.195 173.735 175.900 0.049 0.000 1.132 204 Y CA -1.304 56.773 58.100 -0.039 0.000 0.764 204 Y CB -2.072 36.393 38.460 0.009 0.000 1.139 204 Y HN 0.238 nan 8.280 nan 0.000 0.396 205 P HA -0.010 nan 4.420 nan 0.000 0.268 205 P C -0.033 177.430 177.300 0.271 0.000 1.205 205 P CA 0.199 63.389 63.100 0.149 0.000 0.771 205 P CB 1.079 32.807 31.700 0.047 0.000 0.858 206 Y N 4.267 124.624 120.300 0.095 0.000 2.436 206 Y HA 0.254 4.804 4.550 -0.000 0.000 0.336 206 Y C 1.349 177.235 175.900 -0.023 0.000 1.318 206 Y CA -0.966 57.154 58.100 0.034 0.000 1.493 206 Y CB 0.098 38.544 38.460 -0.023 0.000 1.547 206 Y HN 0.294 nan 8.280 nan 0.000 0.549 207 L N 1.665 122.534 121.223 -0.590 0.000 3.737 207 L HA -0.244 4.096 4.340 -0.000 0.000 0.418 207 L C -0.309 176.216 176.870 -0.576 0.000 1.216 207 L CA 0.964 55.417 54.840 -0.645 0.000 0.915 207 L CB -2.077 39.858 42.059 -0.208 0.000 1.834 207 L HN 0.447 nan 8.230 nan 0.000 0.943 208 S N 0.433 115.857 115.700 -0.460 0.000 2.561 208 S HA 0.603 5.073 4.470 -0.000 0.000 0.303 208 S C 0.480 174.892 174.600 -0.313 0.000 1.110 208 S CA -0.091 57.940 58.200 -0.281 0.000 1.034 208 S CB 1.553 64.724 63.200 -0.049 0.000 1.010 208 S HN 0.486 nan 8.310 nan 0.000 0.482 209 N N 3.187 121.758 118.700 -0.214 0.000 2.696 209 N HA -0.170 4.570 4.740 -0.000 0.000 0.256 209 N C 0.048 175.493 175.510 -0.109 0.000 1.031 209 N CA 0.725 53.718 53.050 -0.095 0.000 0.730 209 N CB -1.855 36.622 38.487 -0.017 0.000 0.894 209 N HN 0.622 nan 8.380 nan 0.000 0.544 210 F N 0.407 120.380 119.950 0.037 0.000 2.147 210 F HA -0.216 4.311 4.527 -0.000 0.000 0.301 210 F C 2.119 177.973 175.800 0.089 0.000 1.084 210 F CA 1.974 60.030 58.000 0.094 0.000 1.268 210 F CB -0.158 39.002 39.000 0.266 0.000 1.009 210 F HN 0.428 nan 8.300 nan 0.000 0.486 211 E N -0.467 119.814 120.200 0.135 0.000 2.153 211 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 211 E C 2.268 178.834 176.600 -0.057 0.000 0.988 211 E CA 1.050 57.355 56.400 -0.158 0.000 0.811 211 E CB -0.228 29.265 29.700 -0.346 0.000 0.746 211 E HN 0.401 nan 8.360 nan 0.000 0.466 212 R N 0.680 121.166 120.500 -0.023 0.000 2.100 212 R HA 0.036 4.376 4.340 -0.000 0.000 0.220 212 R C 2.286 178.552 176.300 -0.057 0.000 1.091 212 R CA 0.935 57.025 56.100 -0.017 0.000 0.986 212 R CB -0.100 30.225 30.300 0.042 0.000 0.888 212 R HN 0.105 nan 8.270 nan 0.000 0.444 213 A N 1.038 123.761 122.820 -0.162 0.000 1.948 213 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 213 A C 2.129 179.615 177.584 -0.163 0.000 1.177 213 A CA 1.879 53.684 52.037 -0.388 0.000 0.636 213 A CB -0.763 17.533 19.000 -1.172 0.000 0.815 213 A HN 0.346 nan 8.150 nan 0.000 0.449 214 V N -3.085 116.852 119.914 0.037 0.000 3.141 214 V HA -0.041 4.079 4.120 -0.000 0.000 0.265 214 V C 0.804 176.984 176.094 0.144 0.000 1.126 214 V CA 1.964 64.370 62.300 0.175 0.000 1.141 214 V CB -0.478 31.561 31.823 0.359 0.000 0.743 214 V HN 0.386 nan 8.190 nan 0.000 0.492 215 D N -0.389 120.063 120.400 0.087 0.000 2.398 215 D HA 0.254 4.894 4.640 -0.000 0.000 0.210 215 D C 1.606 177.943 176.300 0.061 0.000 1.094 215 D CA 0.578 54.622 54.000 0.073 0.000 0.839 215 D CB 1.453 42.280 40.800 0.046 0.000 0.963 215 D HN 0.495 nan 8.370 nan 0.000 0.506 216 V N 0.092 120.042 119.914 0.059 0.000 3.473 216 V HA 0.303 4.423 4.120 -0.000 0.000 0.253 216 V C 0.969 177.176 176.094 0.190 0.000 1.340 216 V CA 0.016 62.376 62.300 0.100 0.000 1.103 216 V CB 0.424 32.269 31.823 0.037 0.000 0.881 216 V HN 0.098 nan 8.190 nan 0.000 0.451 217 A N 0.474 123.380 122.820 0.142 0.000 2.462 217 A HA 0.478 4.798 4.320 -0.000 0.000 0.243 217 A C 0.550 178.205 177.584 0.119 0.000 1.076 217 A CA 0.326 52.468 52.037 0.175 0.000 0.773 217 A CB 0.150 19.287 19.000 0.229 0.000 1.010 217 A HN 0.439 nan 8.150 nan 0.000 0.493 218 L N 0.859 122.110 121.223 0.046 0.000 2.766 218 L HA 0.284 4.624 4.340 -0.000 0.000 0.242 218 L C 0.118 176.977 176.870 -0.019 0.000 1.136 218 L CA 0.214 55.047 54.840 -0.012 0.000 0.933 218 L CB -0.039 41.952 42.059 -0.113 0.000 1.241 218 L HN 0.624 nan 8.230 nan 0.000 0.522 219 E N -0.060 120.139 120.200 -0.000 0.000 2.408 219 E HA 0.317 4.667 4.350 -0.000 0.000 0.275 219 E C -0.820 175.789 176.600 0.014 0.000 0.935 219 E CA -0.715 55.677 56.400 -0.013 0.000 0.775 219 E CB 1.818 31.479 29.700 -0.065 0.000 1.277 219 E HN -0.101 nan 8.360 nan 0.000 0.455 220 Q N 0.854 120.657 119.800 0.005 0.000 2.539 220 Q HA 0.063 4.403 4.340 -0.000 0.000 0.268 220 Q C -1.688 174.256 176.000 -0.094 0.000 1.109 220 Q CA -0.745 55.059 55.803 0.002 0.000 0.968 220 Q CB -0.135 28.614 28.738 0.019 0.000 1.309 220 Q HN 0.257 nan 8.270 nan 0.000 0.497 221 P HA 0.112 nan 4.420 nan 0.000 0.282 221 P C 0.284 177.629 177.300 0.076 0.000 1.373 221 P CA 0.090 63.118 63.100 -0.120 0.000 1.001 221 P CB 0.182 31.564 31.700 -0.530 0.000 1.489 222 Y N 0.765 121.183 120.300 0.198 0.000 2.274 222 Y HA -0.091 4.459 4.550 -0.000 0.000 0.290 222 Y C 1.982 177.974 175.900 0.153 0.000 1.145 222 Y CA 1.175 59.423 58.100 0.247 0.000 1.203 222 Y CB -1.053 37.559 38.460 0.253 0.000 0.984 222 Y HN -0.107 nan 8.280 nan 0.000 0.533 223 L N -0.303 121.083 121.223 0.271 0.000 2.549 223 L HA -0.156 4.184 4.340 -0.000 0.000 0.229 223 L C 1.865 178.801 176.870 0.109 0.000 1.158 223 L CA 0.881 55.823 54.840 0.169 0.000 0.842 223 L CB -0.460 41.675 42.059 0.127 0.000 0.952 223 L HN 0.293 nan 8.230 nan 0.000 0.452 224 E N 0.554 120.818 120.200 0.106 0.000 2.204 224 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 224 E C 2.228 178.837 176.600 0.015 0.000 0.989 224 E CA 0.911 57.353 56.400 0.070 0.000 0.824 224 E CB 0.051 29.802 29.700 0.085 0.000 0.756 224 E HN 0.555 nan 8.360 nan 0.000 0.477 225 I N 1.338 121.901 120.570 -0.011 0.000 2.286 225 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 225 I C 1.667 177.548 176.117 -0.394 0.000 1.104 225 I CA 0.874 62.029 61.300 -0.243 0.000 1.397 225 I CB -0.221 37.688 38.000 -0.151 0.000 1.072 225 I HN 0.041 nan 8.210 nan 0.000 0.417 226 N N 0.544 119.194 118.700 -0.083 0.000 2.149 226 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 226 N C 1.917 177.438 175.510 0.018 0.000 1.019 226 N CA 1.502 54.574 53.050 0.035 0.000 0.857 226 N CB -0.314 38.245 38.487 0.121 0.000 0.997 226 N HN 0.161 nan 8.380 nan 0.000 0.426 227 S N -0.368 115.339 115.700 0.012 0.000 2.383 227 S HA -0.123 4.347 4.470 -0.000 0.000 0.227 227 S C 1.644 176.256 174.600 0.021 0.000 1.026 227 S CA 0.547 58.765 58.200 0.030 0.000 0.981 227 S CB -0.407 62.817 63.200 0.040 0.000 0.818 227 S HN 0.435 nan 8.310 nan 0.000 0.472 228 Y N 1.624 121.824 120.300 -0.166 0.000 2.181 228 Y HA -0.144 4.406 4.550 0.000 0.000 0.288 228 Y C 1.625 177.490 175.900 -0.058 0.000 1.146 228 Y CA 1.245 59.245 58.100 -0.167 0.000 1.164 228 Y CB -0.441 37.838 38.460 -0.302 0.000 0.982 228 Y HN 0.184 nan 8.280 nan 0.000 0.515 229 F N 0.031 119.965 119.950 -0.026 0.000 2.259 229 F HA -0.032 4.495 4.527 -0.000 0.000 0.298 229 F C 2.372 178.113 175.800 -0.099 0.000 1.088 229 F CA 1.057 58.994 58.000 -0.105 0.000 1.358 229 F CB -0.973 38.031 39.000 0.007 0.000 1.040 229 F HN -0.039 nan 8.300 nan 0.000 0.505 230 R N 0.030 120.595 120.500 0.108 0.000 2.096 230 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 230 R C 2.176 178.472 176.300 -0.007 0.000 1.127 230 R CA 1.210 57.342 56.100 0.053 0.000 0.968 230 R CB -0.240 30.087 30.300 0.044 0.000 0.861 230 R HN 0.219 nan 8.270 nan 0.000 0.440 231 R N -0.223 120.243 120.500 -0.057 0.000 2.200 231 R HA 0.043 4.383 4.340 -0.000 0.000 0.208 231 R C -0.165 176.054 176.300 -0.135 0.000 1.033 231 R CA 0.643 56.690 56.100 -0.089 0.000 1.000 231 R CB 0.187 30.434 30.300 -0.088 0.000 0.906 231 R HN 0.149 nan 8.270 nan 0.000 0.462 232 N N -0.460 118.115 118.700 -0.209 0.000 2.716 232 N HA 0.014 4.754 4.740 -0.000 0.000 0.253 232 N C -0.203 175.242 175.510 -0.108 0.000 1.170 232 N CA -0.197 52.730 53.050 -0.205 0.000 0.807 232 N CB 1.840 40.081 38.487 -0.410 0.000 1.183 232 N HN -0.044 nan 8.380 nan 0.000 0.524 233 S N -0.656 115.010 115.700 -0.056 0.000 2.607 233 S HA -0.070 4.400 4.470 -0.000 0.000 0.224 233 S C 0.615 175.192 174.600 -0.037 0.000 0.969 233 S CA -0.100 58.082 58.200 -0.030 0.000 0.927 233 S CB -0.066 63.123 63.200 -0.018 0.000 0.772 233 S HN 0.442 nan 8.310 nan 0.000 0.533 234 D N 3.093 123.470 120.400 -0.038 0.000 2.450 234 D HA 0.159 4.799 4.640 -0.000 0.000 0.247 234 D C -1.612 174.660 176.300 -0.046 0.000 1.162 234 D CA -1.867 52.114 54.000 -0.031 0.000 0.879 234 D CB 1.338 42.127 40.800 -0.017 0.000 1.163 234 D HN 0.045 nan 8.370 nan 0.000 0.472 235 P HA -0.135 nan 4.420 nan 0.000 0.218 235 P C 0.916 178.185 177.300 -0.052 0.000 1.148 235 P CA 1.462 64.524 63.100 -0.063 0.000 0.822 235 P CB 0.227 31.902 31.700 -0.041 0.000 0.784 236 K N -0.791 119.594 120.400 -0.023 0.000 2.211 236 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 236 K C 1.853 178.459 176.600 0.010 0.000 1.050 236 K CA 0.993 57.278 56.287 -0.003 0.000 0.945 236 K CB -0.687 31.817 32.500 0.007 0.000 0.732 236 K HN 0.066 nan 8.250 nan 0.000 0.451 237 V N 1.627 121.546 119.914 0.009 0.000 2.427 237 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 237 V C 2.321 178.449 176.094 0.058 0.000 1.051 237 V CA 1.736 64.077 62.300 0.068 0.000 1.048 237 V CB -0.315 31.550 31.823 0.071 0.000 0.666 237 V HN 0.379 nan 8.190 nan 0.000 0.456 238 E N 0.306 120.426 120.200 -0.134 0.000 2.028 238 E HA -0.236 4.114 4.350 -0.000 0.000 0.191 238 E C 2.205 178.739 176.600 -0.110 0.000 0.988 238 E CA 1.568 57.705 56.400 -0.439 0.000 0.799 238 E CB -0.104 29.211 29.700 -0.641 0.000 0.755 238 E HN 0.671 nan 8.360 nan 0.000 0.447 239 E N 0.245 120.442 120.200 -0.004 0.000 2.070 239 E HA -0.259 4.091 4.350 -0.000 0.000 0.197 239 E C 2.142 178.801 176.600 0.098 0.000 1.004 239 E CA 1.341 57.793 56.400 0.087 0.000 0.805 239 E CB -0.091 29.635 29.700 0.044 0.000 0.744 239 E HN -0.009 nan 8.360 nan 0.000 0.451 240 K N 1.047 121.486 120.400 0.065 0.000 2.097 240 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 240 K C 1.825 178.463 176.600 0.063 0.000 1.049 240 K CA 1.395 57.723 56.287 0.068 0.000 0.933 240 K CB -0.426 32.114 32.500 0.067 0.000 0.717 240 K HN 0.125 nan 8.250 nan 0.000 0.442 241 A N -0.318 122.542 122.820 0.066 0.000 1.877 241 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 241 A C 2.200 179.720 177.584 -0.108 0.000 1.186 241 A CA 1.582 53.616 52.037 -0.005 0.000 0.620 241 A CB -0.933 18.175 19.000 0.179 0.000 0.822 241 A HN 0.381 nan 8.150 nan 0.000 0.443 242 F N -0.375 119.632 119.950 0.096 0.000 2.234 242 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 242 F C 2.399 178.192 175.800 -0.010 0.000 1.087 242 F CA 1.345 59.367 58.000 0.038 0.000 1.340 242 F CB -0.015 39.017 39.000 0.052 0.000 1.031 242 F HN 0.387 nan 8.300 nan 0.000 0.500 243 E N 0.033 120.334 120.200 0.169 0.000 2.077 243 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 243 E C 2.006 178.687 176.600 0.135 0.000 0.989 243 E CA 1.792 58.255 56.400 0.104 0.000 0.800 243 E CB -0.077 29.687 29.700 0.106 0.000 0.746 243 E HN 0.207 nan 8.360 nan 0.000 0.452 244 T N 1.363 115.973 114.554 0.094 0.000 2.652 244 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 244 T C 1.842 176.590 174.700 0.082 0.000 1.039 244 T CA 1.382 63.524 62.100 0.071 0.000 1.153 244 T CB -0.278 68.530 68.868 -0.101 0.000 0.863 244 T HN 0.165 nan 8.240 nan 0.000 0.428 245 L N 1.604 122.751 121.223 -0.127 0.000 2.127 245 L HA -0.160 4.180 4.340 -0.000 0.000 0.211 245 L C 2.891 179.806 176.870 0.075 0.000 1.089 245 L CA 1.488 56.183 54.840 -0.241 0.000 0.757 245 L CB -0.818 40.925 42.059 -0.527 0.000 0.899 245 L HN 0.422 nan 8.230 nan 0.000 0.434 246 S N -0.817 114.917 115.700 0.056 0.000 2.400 246 S HA -0.251 4.219 4.470 -0.000 0.000 0.232 246 S C 1.830 176.431 174.600 0.002 0.000 1.025 246 S CA 1.152 59.345 58.200 -0.012 0.000 0.993 246 S CB -0.852 62.231 63.200 -0.194 0.000 0.808 246 S HN 0.443 nan 8.310 nan 0.000 0.478 247 Y N 0.635 120.924 120.300 -0.017 0.000 2.497 247 Y HA 0.153 4.703 4.550 -0.000 0.000 0.292 247 Y C 1.391 177.239 175.900 -0.085 0.000 1.137 247 Y CA 0.652 58.659 58.100 -0.154 0.000 1.285 247 Y CB -0.428 37.411 38.460 -1.035 0.000 0.991 247 Y HN 0.331 nan 8.280 nan 0.000 0.556 248 F N -1.639 118.587 119.950 0.460 0.000 2.706 248 F HA 0.137 4.664 4.527 -0.000 0.000 0.308 248 F C 0.701 176.801 175.800 0.501 0.000 1.095 248 F CA -0.677 57.601 58.000 0.464 0.000 1.244 248 F CB 0.189 39.297 39.000 0.180 0.000 1.063 248 F HN -0.219 nan 8.300 nan 0.000 0.582 249 D N 1.911 122.652 120.400 0.568 0.000 2.450 249 D HA 0.030 4.670 4.640 -0.000 0.000 0.247 249 D C 1.415 177.817 176.300 0.169 0.000 1.162 249 D CA 0.336 54.578 54.000 0.402 0.000 0.879 249 D CB 1.038 42.023 40.800 0.308 0.000 1.163 249 D HN 0.194 nan 8.370 nan 0.000 0.472 250 L N 4.673 125.943 121.223 0.078 0.000 2.187 250 L HA -0.184 4.156 4.340 -0.000 0.000 0.213 250 L C 2.304 179.130 176.870 -0.073 0.000 1.100 250 L CA 0.743 55.586 54.840 0.005 0.000 0.765 250 L CB -0.577 41.475 42.059 -0.012 0.000 0.904 250 L HN 0.606 nan 8.230 nan 0.000 0.437 251 I N -2.769 117.736 120.570 -0.109 0.000 2.567 251 I HA -0.172 3.998 4.170 -0.000 0.000 0.257 251 I C 1.788 177.630 176.117 -0.457 0.000 1.184 251 I CA 1.314 62.470 61.300 -0.240 0.000 1.451 251 I CB -0.425 37.432 38.000 -0.238 0.000 1.089 251 I HN 0.256 nan 8.210 nan 0.000 0.441 252 N N 1.236 119.714 118.700 -0.370 0.000 2.415 252 N HA 0.173 4.913 4.740 -0.000 0.000 0.174 252 N C 1.833 176.993 175.510 -0.583 0.000 1.048 252 N CA 0.808 53.495 53.050 -0.604 0.000 0.895 252 N CB 0.227 38.276 38.487 -0.729 0.000 1.036 252 N HN 0.403 nan 8.380 nan 0.000 0.449 253 L N 0.565 121.627 121.223 -0.268 0.000 2.354 253 L HA 0.225 4.565 4.340 -0.000 0.000 0.212 253 L C 2.323 179.097 176.870 -0.159 0.000 1.091 253 L CA 0.204 54.905 54.840 -0.231 0.000 0.828 253 L CB -0.260 41.770 42.059 -0.048 0.000 0.973 253 L HN 0.000 nan 8.230 nan 0.000 0.461 254 A N 0.914 123.651 122.820 -0.138 0.000 1.903 254 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 254 A C 2.382 179.939 177.584 -0.044 0.000 1.191 254 A CA 2.081 54.078 52.037 -0.067 0.000 0.638 254 A CB -1.447 17.528 19.000 -0.043 0.000 0.823 254 A HN 0.434 nan 8.150 nan 0.000 0.451 255 G N -2.136 106.595 108.800 -0.116 0.000 2.485 255 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.221 255 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.221 255 G C 1.152 176.130 174.900 0.129 0.000 1.115 255 G CA 0.968 46.039 45.100 -0.048 0.000 0.751 255 G HN 0.627 nan 8.290 nan 0.000 0.567 256 W N 0.394 121.682 121.300 -0.019 0.000 3.047 256 W HA 0.312 4.972 4.660 -0.000 0.000 0.250 256 W C 0.516 177.018 176.519 -0.028 0.000 1.314 256 W CA -0.970 56.367 57.345 -0.013 0.000 1.540 256 W CB -0.652 28.805 29.460 -0.005 0.000 1.127 256 W HN -0.165 nan 8.180 nan 0.000 0.679 257 V N 3.002 123.016 119.914 0.167 0.000 2.455 257 V HA 0.053 4.173 4.120 -0.000 0.000 0.273 257 V C 1.046 177.173 176.094 0.055 0.000 1.045 257 V CA 0.141 62.489 62.300 0.080 0.000 0.976 257 V CB 1.050 32.897 31.823 0.040 0.000 0.993 257 V HN -0.101 nan 8.190 nan 0.000 0.475 258 K N 2.908 123.332 120.400 0.039 0.000 2.402 258 K HA 0.242 4.562 4.320 -0.000 0.000 0.204 258 K C 0.196 176.810 176.600 0.023 0.000 1.056 258 K CA -0.103 56.201 56.287 0.028 0.000 1.069 258 K CB 0.876 33.389 32.500 0.021 0.000 0.888 258 K HN 0.648 nan 8.250 nan 0.000 0.546 259 Q N 1.242 121.056 119.800 0.023 0.000 2.230 259 Q HA 0.271 4.611 4.340 -0.000 0.000 0.248 259 Q C -2.595 173.425 176.000 0.034 0.000 0.915 259 Q CA -2.032 53.784 55.803 0.021 0.000 0.900 259 Q CB 0.530 29.280 28.738 0.019 0.000 1.229 259 Q HN -0.150 nan 8.270 nan 0.000 0.439 260 P HA -0.021 nan 4.420 nan 0.000 0.264 260 P C -0.997 176.422 177.300 0.197 0.000 1.193 260 P CA 0.355 63.501 63.100 0.075 0.000 0.763 260 P CB 0.634 32.286 31.700 -0.080 0.000 0.810 261 T N 3.950 118.595 114.554 0.152 0.000 2.848 261 T HA 0.509 4.859 4.350 -0.000 0.000 0.285 261 T C -0.829 173.794 174.700 -0.128 0.000 0.995 261 T CA -0.401 61.720 62.100 0.036 0.000 0.970 261 T CB 0.798 69.683 68.868 0.028 0.000 0.976 261 T HN 0.110 nan 8.240 nan 0.000 0.441 262 L N 4.184 125.152 121.223 -0.425 0.000 2.325 262 L HA 0.750 5.090 4.340 -0.000 0.000 0.281 262 L C -0.958 175.821 176.870 -0.152 0.000 1.004 262 L CA -0.333 54.224 54.840 -0.471 0.000 0.823 262 L CB 0.948 42.349 42.059 -1.098 0.000 1.236 262 L HN 0.703 nan 8.230 nan 0.000 0.415 263 M N 3.659 123.207 119.600 -0.086 0.000 2.690 263 M HA 0.892 5.372 4.480 -0.000 0.000 0.302 263 M C -0.797 175.297 176.300 -0.344 0.000 1.234 263 M CA -0.675 54.523 55.300 -0.169 0.000 0.853 263 M CB 2.382 34.863 32.600 -0.198 0.000 1.748 263 M HN 0.702 nan 8.290 nan 0.000 0.469 264 A N 1.456 123.908 122.820 -0.614 0.000 2.539 264 A HA 0.942 5.262 4.320 -0.000 0.000 0.296 264 A C -1.915 175.463 177.584 -0.344 0.000 1.073 264 A CA -0.551 51.043 52.037 -0.738 0.000 0.700 264 A CB 1.776 19.693 19.000 -1.805 0.000 1.296 264 A HN 0.726 nan 8.150 nan 0.000 0.405 265 I N 0.417 120.921 120.570 -0.110 0.000 2.680 265 I HA 0.624 4.794 4.170 -0.000 0.000 0.291 265 I C 0.098 176.342 176.117 0.211 0.000 1.244 265 I CA -0.007 61.343 61.300 0.082 0.000 1.042 265 I CB 1.937 39.949 38.000 0.020 0.000 1.277 265 I HN 0.918 nan 8.210 nan 0.000 0.423 266 G N 6.616 115.573 108.800 0.260 0.000 2.338 266 G HA2 0.450 4.410 3.960 -0.000 0.000 0.298 266 G HA3 0.450 4.410 3.960 -0.000 0.000 0.298 266 G C 0.543 175.576 174.900 0.223 0.000 1.140 266 G CA -0.498 44.768 45.100 0.278 0.000 0.860 266 G HN 0.757 nan 8.290 nan 0.000 0.470 267 L N 2.306 123.638 121.223 0.181 0.000 2.376 267 L HA 0.045 4.385 4.340 -0.000 0.000 0.219 267 L C 2.059 179.041 176.870 0.187 0.000 1.133 267 L CA 0.807 55.726 54.840 0.131 0.000 0.816 267 L CB -0.121 41.957 42.059 0.032 0.000 0.933 267 L HN 0.754 nan 8.230 nan 0.000 0.449 268 I N -4.231 116.455 120.570 0.193 0.000 3.884 268 I HA 0.192 4.362 4.170 -0.000 0.000 0.330 268 I C 0.198 176.429 176.117 0.189 0.000 1.451 268 I CA -0.427 61.004 61.300 0.219 0.000 1.165 268 I CB -0.194 37.868 38.000 0.103 0.000 1.097 268 I HN -0.079 nan 8.210 nan 0.000 0.404 269 D N 3.073 123.625 120.400 0.253 0.000 2.358 269 D HA 0.047 4.687 4.640 -0.000 0.000 0.258 269 D C 0.588 176.995 176.300 0.179 0.000 1.223 269 D CA 0.276 54.383 54.000 0.178 0.000 0.886 269 D CB 1.183 42.101 40.800 0.196 0.000 1.120 269 D HN 0.389 nan 8.370 nan 0.000 0.482 270 K N 3.234 123.601 120.400 -0.056 0.000 2.361 270 K HA 0.164 4.483 4.320 -0.000 0.000 0.194 270 K C 1.596 178.172 176.600 -0.040 0.000 1.032 270 K CA 0.126 56.300 56.287 -0.188 0.000 1.048 270 K CB 0.924 33.235 32.500 -0.315 0.000 0.842 270 K HN 0.447 nan 8.250 nan 0.000 0.526 271 I N 0.867 121.380 120.570 -0.095 0.000 2.556 271 I HA -0.089 4.081 4.170 -0.000 0.000 0.251 271 I C 0.706 176.849 176.117 0.044 0.000 1.105 271 I CA 0.801 61.986 61.300 -0.192 0.000 1.436 271 I CB 0.366 37.922 38.000 -0.741 0.000 1.139 271 I HN 0.049 nan 8.210 nan 0.000 0.438 272 T N -0.042 114.584 114.554 0.120 0.000 3.154 272 T HA 0.420 4.770 4.350 -0.000 0.000 0.381 272 T C -2.599 172.297 174.700 0.328 0.000 1.368 272 T CA -2.129 60.189 62.100 0.363 0.000 1.155 272 T CB 0.588 69.716 68.868 0.434 0.000 1.120 272 T HN -0.190 nan 8.240 nan 0.000 0.570 273 P HA 0.096 nan 4.420 nan 0.000 0.264 273 P C -1.731 175.695 177.300 0.210 0.000 1.183 273 P CA -0.987 62.294 63.100 0.302 0.000 0.763 273 P CB 0.257 32.097 31.700 0.233 0.000 0.807 274 P HA -0.303 nan 4.420 nan 0.000 0.217 274 P C 1.566 179.028 177.300 0.270 0.000 1.158 274 P CA 2.258 65.489 63.100 0.219 0.000 0.887 274 P CB -0.375 31.377 31.700 0.087 0.000 0.792 275 S N -1.100 114.642 115.700 0.071 0.000 2.370 275 S HA -0.224 4.246 4.470 -0.000 0.000 0.226 275 S C 2.015 176.803 174.600 0.313 0.000 1.033 275 S CA 2.257 60.518 58.200 0.102 0.000 1.011 275 S CB -2.258 60.813 63.200 -0.214 0.000 0.852 275 S HN 0.356 nan 8.310 nan 0.000 0.457 276 T N 0.202 114.879 114.554 0.205 0.000 2.821 276 T HA 0.022 4.372 4.350 -0.000 0.000 0.267 276 T C 1.792 176.608 174.700 0.192 0.000 1.046 276 T CA 1.170 63.376 62.100 0.178 0.000 1.139 276 T CB -0.947 67.974 68.868 0.090 0.000 0.871 276 T HN 0.264 nan 8.240 nan 0.000 0.454 277 V N 0.169 120.214 119.914 0.218 0.000 2.453 277 V HA 0.052 4.172 4.120 -0.000 0.000 0.247 277 V C 2.336 178.496 176.094 0.109 0.000 1.048 277 V CA 1.223 63.611 62.300 0.146 0.000 1.049 277 V CB -0.943 30.949 31.823 0.115 0.000 0.672 277 V HN 0.356 nan 8.190 nan 0.000 0.457 278 F N 0.915 120.936 119.950 0.117 0.000 2.234 278 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 278 F C 2.400 178.275 175.800 0.125 0.000 1.087 278 F CA 1.247 59.330 58.000 0.137 0.000 1.340 278 F CB -0.623 38.459 39.000 0.136 0.000 1.031 278 F HN 0.091 nan 8.300 nan 0.000 0.500 279 A N -0.186 122.792 122.820 0.264 0.000 1.933 279 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 279 A C 2.396 180.023 177.584 0.071 0.000 1.175 279 A CA 1.711 53.769 52.037 0.036 0.000 0.628 279 A CB -1.197 17.799 19.000 -0.006 0.000 0.814 279 A HN 0.307 nan 8.150 nan 0.000 0.444 280 A N -1.566 121.310 122.820 0.095 0.000 1.897 280 A HA -0.042 4.278 4.320 -0.000 0.000 0.215 280 A C 2.135 179.763 177.584 0.073 0.000 1.181 280 A CA 1.556 53.638 52.037 0.076 0.000 0.620 280 A CB -0.827 18.204 19.000 0.051 0.000 0.821 280 A HN 0.661 nan 8.150 nan 0.000 0.443 281 Y N 1.754 122.012 120.300 -0.070 0.000 2.128 281 Y HA -0.231 4.319 4.550 -0.000 0.000 0.284 281 Y C 1.941 177.791 175.900 -0.083 0.000 1.154 281 Y CA 2.196 60.231 58.100 -0.109 0.000 1.149 281 Y CB -0.304 38.022 38.460 -0.222 0.000 0.976 281 Y HN 0.334 nan 8.280 nan 0.000 0.505 282 N N -0.882 117.750 118.700 -0.112 0.000 2.520 282 N HA -0.145 4.595 4.740 -0.000 0.000 0.185 282 N C 1.060 176.362 175.510 -0.348 0.000 1.068 282 N CA 1.085 53.977 53.050 -0.262 0.000 0.911 282 N CB -0.404 37.975 38.487 -0.180 0.000 0.961 282 N HN 0.518 nan 8.380 nan 0.000 0.446 283 H N -0.255 118.715 119.070 -0.167 0.000 2.551 283 H HA 0.255 4.811 4.556 -0.000 0.000 0.271 283 H C 0.211 175.444 175.328 -0.158 0.000 0.984 283 H CA -0.133 55.819 56.048 -0.161 0.000 1.164 283 H CB 0.582 30.248 29.762 -0.160 0.000 1.437 283 H HN 0.098 nan 8.280 nan 0.000 0.550 284 L N 1.699 122.856 121.223 -0.110 0.000 2.305 284 L HA 0.123 4.463 4.340 -0.000 0.000 0.281 284 L C 0.444 177.236 176.870 -0.132 0.000 1.085 284 L CA -0.226 54.543 54.840 -0.118 0.000 0.813 284 L CB 1.082 43.039 42.059 -0.170 0.000 1.157 284 L HN 0.024 nan 8.230 nan 0.000 0.436 285 E N 2.862 123.023 120.200 -0.065 0.000 2.683 285 E HA 0.376 4.726 4.350 -0.000 0.000 0.224 285 E C -0.682 175.904 176.600 -0.025 0.000 1.046 285 E CA -0.229 56.141 56.400 -0.050 0.000 0.811 285 E CB 0.957 30.645 29.700 -0.021 0.000 1.296 285 E HN 0.550 nan 8.360 nan 0.000 0.421 286 T N 1.270 115.804 114.554 -0.034 0.000 2.658 286 T HA 0.252 4.602 4.350 -0.000 0.000 0.305 286 T C -1.419 173.284 174.700 0.004 0.000 1.551 286 T CA -0.802 61.296 62.100 -0.004 0.000 0.985 286 T CB 0.632 69.505 68.868 0.009 0.000 1.731 286 T HN 0.115 nan 8.240 nan 0.000 0.486 287 D N 1.986 122.407 120.400 0.035 0.000 2.346 287 D HA 0.403 5.043 4.640 -0.000 0.000 0.260 287 D C 0.065 176.420 176.300 0.091 0.000 1.252 287 D CA 0.399 54.438 54.000 0.065 0.000 0.895 287 D CB 0.346 41.199 40.800 0.088 0.000 1.097 287 D HN 0.588 nan 8.370 nan 0.000 0.489 288 K N 1.172 121.628 120.400 0.093 0.000 2.439 288 K HA 0.742 5.062 4.320 -0.000 0.000 0.260 288 K C -1.358 175.374 176.600 0.220 0.000 1.032 288 K CA -0.998 55.375 56.287 0.144 0.000 0.882 288 K CB 2.432 34.984 32.500 0.086 0.000 1.420 288 K HN 0.105 nan 8.250 nan 0.000 0.455 289 D N 0.664 121.219 120.400 0.259 0.000 2.878 289 D HA 0.264 4.904 4.640 -0.000 0.000 0.211 289 D C -2.036 174.206 176.300 -0.096 0.000 1.271 289 D CA -0.515 53.571 54.000 0.143 0.000 0.845 289 D CB 2.115 42.964 40.800 0.082 0.000 1.679 289 D HN 0.459 nan 8.370 nan 0.000 0.536 290 L N 3.282 124.241 121.223 -0.440 0.000 2.319 290 L HA 0.483 4.823 4.340 -0.000 0.000 0.281 290 L C -0.866 175.761 176.870 -0.403 0.000 1.005 290 L CA -0.438 53.986 54.840 -0.693 0.000 0.828 290 L CB 1.089 42.242 42.059 -1.509 0.000 1.227 290 L HN 0.116 nan 8.230 nan 0.000 0.415 291 K N 4.619 124.867 120.400 -0.252 0.000 2.258 291 K HA 0.487 4.807 4.320 -0.000 0.000 0.284 291 K C -0.980 175.355 176.600 -0.441 0.000 1.051 291 K CA -0.438 55.704 56.287 -0.242 0.000 0.923 291 K CB 1.833 34.387 32.500 0.090 0.000 1.046 291 K HN 0.452 nan 8.250 nan 0.000 0.474 292 V N 4.290 123.892 119.914 -0.522 0.000 2.435 292 V HA 0.298 4.418 4.120 -0.000 0.000 0.290 292 V C -0.910 174.809 176.094 -0.624 0.000 1.030 292 V CA -0.881 61.187 62.300 -0.386 0.000 0.881 292 V CB 0.709 32.467 31.823 -0.109 0.000 0.983 292 V HN 0.517 nan 8.190 nan 0.000 0.445 293 Y N 3.952 124.287 120.300 0.057 0.000 2.464 293 Y HA 0.452 5.002 4.550 -0.000 0.000 0.326 293 Y C 1.093 177.077 175.900 0.141 0.000 0.969 293 Y CA -0.861 57.323 58.100 0.140 0.000 1.270 293 Y CB 1.250 39.807 38.460 0.162 0.000 1.103 293 Y HN 0.631 nan 8.280 nan 0.000 0.491 294 R N 1.545 122.102 120.500 0.095 0.000 2.094 294 R HA -0.213 4.127 4.340 -0.000 0.000 0.239 294 R C 0.465 176.634 176.300 -0.219 0.000 1.137 294 R CA 2.118 58.112 56.100 -0.176 0.000 0.943 294 R CB -0.577 29.413 30.300 -0.517 0.000 0.850 294 R HN 0.698 nan 8.270 nan 0.000 0.433 295 Y N -1.320 119.077 120.300 0.162 0.000 2.490 295 Y HA 0.271 4.821 4.550 -0.000 0.000 0.281 295 Y C -0.140 175.641 175.900 -0.199 0.000 1.174 295 Y CA -0.438 57.654 58.100 -0.013 0.000 1.295 295 Y CB 0.052 38.459 38.460 -0.089 0.000 1.062 295 Y HN -0.107 nan 8.280 nan 0.000 0.522 296 F N -0.780 119.291 119.950 0.202 0.000 2.523 296 F HA 0.667 5.194 4.527 -0.000 0.000 0.329 296 F C 1.001 176.860 175.800 0.100 0.000 1.061 296 F CA -0.859 57.221 58.000 0.135 0.000 0.967 296 F CB 1.244 40.302 39.000 0.097 0.000 1.218 296 F HN -0.107 nan 8.300 nan 0.000 0.480 297 G N -0.912 108.027 108.800 0.232 0.000 3.247 297 G HA2 0.146 4.106 3.960 -0.000 0.000 0.163 297 G HA3 0.146 4.106 3.960 -0.000 0.000 0.163 297 G C -1.326 173.582 174.900 0.014 0.000 1.206 297 G CA -0.392 44.783 45.100 0.126 0.000 0.918 297 G HN 0.603 nan 8.290 nan 0.000 0.625 298 H N 1.280 120.231 119.070 -0.198 0.000 2.982 298 H HA 0.424 4.980 4.556 -0.000 0.000 0.261 298 H C 0.186 175.351 175.328 -0.272 0.000 1.603 298 H CA 0.162 55.900 56.048 -0.517 0.000 1.398 298 H CB -0.517 29.037 29.762 -0.347 0.000 1.693 298 H HN 0.554 nan 8.280 nan 0.000 0.535 299 E N 2.174 122.255 120.200 -0.197 0.000 2.415 299 E HA 0.074 4.424 4.350 -0.000 0.000 0.271 299 E C -1.265 175.470 176.600 0.225 0.000 1.094 299 E CA -1.128 55.328 56.400 0.094 0.000 0.881 299 E CB 0.548 30.360 29.700 0.187 0.000 1.581 299 E HN 0.191 nan 8.360 nan 0.000 0.460 300 F N 1.611 121.629 119.950 0.114 0.000 2.543 300 F HA 0.348 4.875 4.527 -0.000 0.000 0.375 300 F C -0.328 175.454 175.800 -0.029 0.000 1.075 300 F CA -0.100 57.941 58.000 0.070 0.000 1.225 300 F CB 0.322 39.351 39.000 0.049 0.000 1.099 300 F HN 0.295 nan 8.300 nan 0.000 0.561 301 I N 9.873 129.955 120.570 -0.812 0.000 2.388 301 I HA 0.203 4.373 4.170 -0.000 0.000 0.281 301 I C -1.720 173.676 176.117 -1.200 0.000 1.046 301 I CA -1.762 58.876 61.300 -1.103 0.000 1.187 301 I CB 1.206 38.550 38.000 -1.094 0.000 1.351 301 I HN 0.502 nan 8.210 nan 0.000 0.472 302 P HA -0.327 nan 4.420 nan 0.000 0.217 302 P C 1.624 178.687 177.300 -0.395 0.000 1.162 302 P CA 1.862 64.654 63.100 -0.514 0.000 0.901 302 P CB 0.284 31.907 31.700 -0.129 0.000 0.793 303 A N -1.672 120.913 122.820 -0.392 0.000 1.940 303 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 303 A C 2.098 179.581 177.584 -0.169 0.000 1.176 303 A CA 1.566 53.489 52.037 -0.191 0.000 0.631 303 A CB -1.855 17.119 19.000 -0.044 0.000 0.814 303 A HN 0.183 nan 8.150 nan 0.000 0.446 304 F N 0.177 119.801 119.950 -0.544 0.000 2.502 304 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 304 F C 2.207 177.856 175.800 -0.251 0.000 1.111 304 F CA 1.597 59.384 58.000 -0.355 0.000 1.445 304 F CB -0.115 38.585 39.000 -0.500 0.000 1.081 304 F HN 0.316 nan 8.300 nan 0.000 0.558 305 Q N -0.125 119.487 119.800 -0.314 0.000 2.167 305 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 305 Q C 2.035 177.943 176.000 -0.154 0.000 0.970 305 Q CA 2.286 57.968 55.803 -0.201 0.000 0.855 305 Q CB -0.626 28.078 28.738 -0.056 0.000 0.911 305 Q HN 0.301 nan 8.270 nan 0.000 0.438 306 T N 0.944 115.419 114.554 -0.132 0.000 2.737 306 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 306 T C 1.326 175.972 174.700 -0.090 0.000 1.038 306 T CA 1.305 63.368 62.100 -0.061 0.000 1.144 306 T CB -0.137 68.717 68.868 -0.023 0.000 0.866 306 T HN 0.337 nan 8.240 nan 0.000 0.434 307 E N 1.255 121.343 120.200 -0.187 0.000 2.077 307 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 307 E C 2.168 178.601 176.600 -0.280 0.000 0.989 307 E CA 0.989 57.261 56.400 -0.213 0.000 0.800 307 E CB -0.221 29.312 29.700 -0.279 0.000 0.746 307 E HN 0.464 nan 8.360 nan 0.000 0.452 308 K N 0.938 121.031 120.400 -0.513 0.000 1.985 308 K HA -0.118 4.202 4.320 -0.000 0.000 0.210 308 K C 2.425 179.031 176.600 0.010 0.000 1.047 308 K CA 1.022 57.100 56.287 -0.348 0.000 0.932 308 K CB -0.208 32.082 32.500 -0.349 0.000 0.716 308 K HN 0.013 nan 8.250 nan 0.000 0.439 309 L N 0.728 121.983 121.223 0.054 0.000 2.081 309 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 309 L C 2.516 179.504 176.870 0.196 0.000 1.080 309 L CA 1.325 56.272 54.840 0.178 0.000 0.754 309 L CB -0.391 41.757 42.059 0.147 0.000 0.893 309 L HN 0.225 nan 8.230 nan 0.000 0.433 310 S N -0.525 115.256 115.700 0.135 0.000 2.368 310 S HA -0.179 4.291 4.470 -0.000 0.000 0.224 310 S C 1.772 176.493 174.600 0.202 0.000 1.029 310 S CA 1.300 59.586 58.200 0.143 0.000 0.988 310 S CB -0.373 62.887 63.200 0.101 0.000 0.838 310 S HN 0.379 nan 8.310 nan 0.000 0.462 311 F N 2.367 122.351 119.950 0.056 0.000 2.102 311 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 311 F C 1.801 177.713 175.800 0.187 0.000 1.105 311 F CA 1.339 59.410 58.000 0.118 0.000 1.239 311 F CB -0.280 38.737 39.000 0.029 0.000 0.991 311 F HN 0.076 nan 8.300 nan 0.000 0.474 312 L N -0.153 121.259 121.223 0.315 0.000 2.201 312 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 312 L C 2.505 179.545 176.870 0.284 0.000 1.105 312 L CA 1.063 56.032 54.840 0.215 0.000 0.775 312 L CB -0.823 41.297 42.059 0.102 0.000 0.913 312 L HN 0.300 nan 8.230 nan 0.000 0.440 313 Q N 0.180 120.142 119.800 0.271 0.000 2.016 313 Q HA -0.235 4.105 4.340 -0.000 0.000 0.200 313 Q C 2.286 178.340 176.000 0.089 0.000 0.978 313 Q CA 1.423 57.357 55.803 0.218 0.000 0.833 313 Q CB -0.042 28.797 28.738 0.170 0.000 0.895 313 Q HN 0.365 nan 8.270 nan 0.000 0.427 314 K N 0.119 120.529 120.400 0.017 0.000 2.032 314 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 314 K C 1.590 178.031 176.600 -0.264 0.000 1.048 314 K CA 1.411 57.613 56.287 -0.141 0.000 0.927 314 K CB -0.058 32.311 32.500 -0.219 0.000 0.712 314 K HN 0.383 nan 8.250 nan 0.000 0.441 315 H N -0.768 118.206 119.070 -0.160 0.000 2.563 315 H HA 0.103 4.659 4.556 -0.000 0.000 0.264 315 H C 1.615 176.921 175.328 -0.037 0.000 0.957 315 H CA 0.743 56.697 56.048 -0.157 0.000 1.173 315 H CB 0.585 30.144 29.762 -0.338 0.000 1.420 315 H HN 0.217 nan 8.280 nan 0.000 0.551 316 L N -1.357 119.950 121.223 0.140 0.000 2.658 316 L HA 0.018 4.358 4.340 -0.000 0.000 0.201 316 L C 1.860 178.809 176.870 0.132 0.000 1.050 316 L CA 0.009 54.959 54.840 0.184 0.000 0.893 316 L CB -0.070 42.193 42.059 0.339 0.000 1.503 316 L HN -0.006 nan 8.230 nan 0.000 0.485 317 L N 1.081 122.379 121.223 0.125 0.000 1.913 317 L HA -0.005 4.335 4.340 -0.000 0.000 0.217 317 L C 1.177 178.044 176.870 -0.005 0.000 1.086 317 L CA 1.633 56.463 54.840 -0.017 0.000 0.772 317 L CB -0.435 41.594 42.059 -0.050 0.000 0.887 317 L HN -0.054 nan 8.230 nan 0.000 0.432 318 L N 0.000 121.225 121.223 0.003 0.000 2.949 318 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 318 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 318 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502