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 1ob1_1_B DATA FIRST_RESID 1 DATA SEQUENCE ELQLVQSGPQ LKKPGETVRI ScKASGYTFT TAGIQWVQRL PGKDLKWIGW DATA SEQUENCE ITHSGVPQYA DDFKGRFAFS LETSASTAFL QLKNEDTATY FcARNYYRFM DATA SEQUENCE DFWGQGTSVT VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVTSSTWPS QSITcNVAHP DATA SEQUENCE ASSTKVDKKI EP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.550 176.600 -0.083 0.000 1.382 1 E CA 0.000 56.382 56.400 -0.031 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 2 L N 1.763 122.829 121.223 -0.262 0.000 2.416 2 L HA 0.368 4.693 4.340 -0.024 0.000 0.272 2 L C 0.267 177.029 176.870 -0.180 0.000 1.161 2 L CA 0.398 55.003 54.840 -0.393 0.000 0.845 2 L CB 0.776 42.082 42.059 -1.255 0.000 1.119 2 L HN 0.380 nan 8.230 nan 0.000 0.464 3 Q N 3.476 123.261 119.800 -0.024 0.000 2.377 3 Q HA 0.532 4.857 4.340 -0.024 0.000 0.279 3 Q C -1.150 174.906 176.000 0.095 0.000 1.049 3 Q CA -0.652 55.188 55.803 0.062 0.000 0.825 3 Q CB 3.096 31.866 28.738 0.055 0.000 1.401 3 Q HN 0.547 nan 8.270 nan 0.000 0.404 4 L N 2.508 123.802 121.223 0.117 0.000 2.556 4 L HA 0.339 4.665 4.340 -0.024 0.000 0.243 4 L C -0.435 176.491 176.870 0.093 0.000 1.331 4 L CA -0.560 54.341 54.840 0.103 0.000 0.927 4 L CB 1.449 43.572 42.059 0.107 0.000 1.219 4 L HN 0.364 nan 8.230 nan 0.000 0.490 5 V N 1.696 121.651 119.914 0.070 0.000 2.614 5 V HA 0.242 4.347 4.120 -0.024 0.000 0.291 5 V C 0.125 176.257 176.094 0.063 0.000 1.049 5 V CA 0.166 62.507 62.300 0.068 0.000 1.038 5 V CB 1.368 33.222 31.823 0.051 0.000 0.980 5 V HN 0.694 nan 8.190 nan 0.000 0.481 6 Q N 3.926 123.774 119.800 0.080 0.000 2.427 6 Q HA 0.532 4.858 4.340 -0.024 0.000 0.232 6 Q C 0.181 176.233 176.000 0.086 0.000 1.018 6 Q CA -0.443 55.418 55.803 0.096 0.000 0.965 6 Q CB 1.554 30.367 28.738 0.125 0.000 1.232 6 Q HN 0.978 nan 8.270 nan 0.000 0.510 7 S N -0.759 115.005 115.700 0.105 0.000 2.634 7 S HA 0.480 4.935 4.470 -0.024 0.000 0.261 7 S C 0.510 175.147 174.600 0.063 0.000 1.271 7 S CA -0.464 57.788 58.200 0.086 0.000 0.985 7 S CB 0.553 63.816 63.200 0.105 0.000 0.968 7 S HN 0.692 nan 8.310 nan 0.000 0.568 8 G N 0.459 109.286 108.800 0.045 0.000 2.611 8 G HA2 0.473 4.418 3.960 -0.024 0.000 0.273 8 G HA3 0.473 4.418 3.960 -0.024 0.000 0.273 8 G C -2.452 172.463 174.900 0.026 0.000 1.305 8 G CA -1.456 43.661 45.100 0.029 0.000 1.010 8 G HN 0.689 nan 8.290 nan 0.000 0.509 9 P HA 0.129 nan 4.420 nan 0.000 0.270 9 P C -0.961 176.345 177.300 0.010 0.000 1.223 9 P CA 0.199 63.305 63.100 0.010 0.000 0.785 9 P CB 0.853 32.550 31.700 -0.007 0.000 0.923 10 Q N 0.787 120.596 119.800 0.016 0.000 2.359 10 Q HA 0.603 4.929 4.340 -0.024 0.000 0.274 10 Q C -1.122 174.889 176.000 0.018 0.000 1.074 10 Q CA -0.811 54.999 55.803 0.013 0.000 0.810 10 Q CB 2.674 31.418 28.738 0.009 0.000 1.342 10 Q HN 0.372 nan 8.270 nan 0.000 0.427 11 L N 1.651 122.883 121.223 0.015 0.000 2.491 11 L HA 0.563 4.888 4.340 -0.024 0.000 0.267 11 L C -1.681 175.208 176.870 0.032 0.000 0.971 11 L CA -0.111 54.746 54.840 0.028 0.000 0.857 11 L CB 1.195 43.266 42.059 0.019 0.000 1.226 11 L HN 0.374 nan 8.230 nan 0.000 0.408 12 K N 3.285 123.710 120.400 0.041 0.000 2.480 12 K HA 0.559 4.865 4.320 -0.024 0.000 0.258 12 K C -0.927 175.701 176.600 0.047 0.000 0.990 12 K CA -1.050 55.256 56.287 0.032 0.000 0.857 12 K CB 2.125 34.629 32.500 0.007 0.000 1.384 12 K HN 0.415 nan 8.250 nan 0.000 0.446 13 K N 1.240 121.661 120.400 0.035 0.000 2.107 13 K HA 0.322 4.627 4.320 -0.024 0.000 0.251 13 K C -2.374 174.240 176.600 0.022 0.000 1.012 13 K CA -1.583 54.726 56.287 0.037 0.000 0.920 13 K CB 0.060 32.575 32.500 0.026 0.000 1.033 13 K HN 0.225 nan 8.250 nan 0.000 0.478 14 P HA 0.020 nan 4.420 nan 0.000 0.269 14 P C 0.311 177.606 177.300 -0.008 0.000 1.215 14 P CA 0.564 63.671 63.100 0.011 0.000 0.780 14 P CB 0.598 32.306 31.700 0.014 0.000 0.898 15 G N 0.267 109.054 108.800 -0.022 0.000 2.245 15 G HA2 -0.299 3.646 3.960 -0.024 0.000 0.264 15 G HA3 -0.299 3.646 3.960 -0.024 0.000 0.264 15 G C 0.273 175.147 174.900 -0.044 0.000 0.985 15 G CA 0.305 45.384 45.100 -0.035 0.000 0.625 15 G HN 0.638 nan 8.290 nan 0.000 0.536 16 E N 1.167 121.344 120.200 -0.038 0.000 2.319 16 E HA 0.568 4.904 4.350 -0.024 0.000 0.268 16 E C 1.269 177.830 176.600 -0.065 0.000 1.050 16 E CA 0.115 56.489 56.400 -0.043 0.000 0.878 16 E CB 0.674 30.358 29.700 -0.027 0.000 1.066 16 E HN 0.403 nan 8.360 nan 0.000 0.406 17 T N -0.539 113.970 114.554 -0.074 0.000 2.867 17 T HA 0.594 4.930 4.350 -0.024 0.000 0.286 17 T C -0.214 174.432 174.700 -0.091 0.000 1.022 17 T CA -0.721 61.319 62.100 -0.099 0.000 0.933 17 T CB 1.438 70.244 68.868 -0.104 0.000 1.280 17 T HN 0.329 nan 8.240 nan 0.000 0.566 18 V N -0.640 119.209 119.914 -0.110 0.000 3.108 18 V HA 0.655 4.761 4.120 -0.024 0.000 0.287 18 V C -1.829 174.201 176.094 -0.107 0.000 1.436 18 V CA -0.990 61.252 62.300 -0.097 0.000 1.001 18 V CB 2.289 34.052 31.823 -0.100 0.000 1.141 18 V HN 1.190 nan 8.190 nan 0.000 0.443 19 R N 4.671 125.126 120.500 -0.075 0.000 2.476 19 R HA 0.743 5.068 4.340 -0.024 0.000 0.305 19 R C -1.462 174.846 176.300 0.014 0.000 0.965 19 R CA -0.545 55.523 56.100 -0.053 0.000 0.867 19 R CB 1.695 31.948 30.300 -0.077 0.000 1.176 19 R HN 0.755 nan 8.270 nan 0.000 0.447 20 I N 3.459 124.049 120.570 0.034 0.000 2.378 20 I HA 0.250 4.406 4.170 -0.024 0.000 0.291 20 I C 0.240 176.535 176.117 0.296 0.000 0.992 20 I CA -0.487 60.880 61.300 0.111 0.000 1.154 20 I CB 1.961 39.977 38.000 0.025 0.000 1.315 20 I HN 0.657 nan 8.210 nan 0.000 0.448 21 S N 5.164 121.063 115.700 0.332 0.000 2.687 21 S HA 0.633 5.088 4.470 -0.024 0.000 0.283 21 S C -0.566 174.157 174.600 0.205 0.000 1.170 21 S CA -0.612 57.767 58.200 0.298 0.000 1.008 21 S CB 1.979 65.367 63.200 0.313 0.000 1.026 21 S HN 0.788 nan 8.310 nan 0.000 0.541 22 c N 3.063 121.681 118.600 0.030 0.000 2.833 22 c HA 0.596 5.151 4.570 -0.024 0.000 0.383 22 c C -1.103 172.930 174.090 -0.095 0.000 1.058 22 c CA -0.656 55.678 56.329 0.009 0.000 1.259 22 c CB -0.125 42.370 42.510 -0.026 0.000 1.726 22 c HN 1.128 nan 8.230 nan 0.000 0.484 23 K N 4.849 125.209 120.400 -0.067 0.000 2.213 23 K HA 0.813 5.118 4.320 -0.024 0.000 0.270 23 K C -0.319 176.248 176.600 -0.055 0.000 1.002 23 K CA -0.216 56.004 56.287 -0.112 0.000 0.868 23 K CB 1.757 34.198 32.500 -0.098 0.000 1.093 23 K HN 0.740 nan 8.250 nan 0.000 0.454 24 A N 2.337 125.114 122.820 -0.072 0.000 2.301 24 A HA 0.558 4.863 4.320 -0.024 0.000 0.312 24 A C -0.467 177.053 177.584 -0.107 0.000 1.182 24 A CA -0.583 51.460 52.037 0.009 0.000 0.826 24 A CB 0.668 19.751 19.000 0.138 0.000 1.134 24 A HN 0.900 nan 8.150 nan 0.000 0.501 25 S N 0.473 116.149 115.700 -0.040 0.000 2.564 25 S HA 0.774 5.230 4.470 -0.024 0.000 0.274 25 S C 0.400 175.005 174.600 0.008 0.000 1.124 25 S CA 0.129 58.286 58.200 -0.072 0.000 0.869 25 S CB 1.386 64.562 63.200 -0.040 0.000 1.105 25 S HN 2.572 nan 8.310 nan 0.000 0.472 26 G N 0.228 109.018 108.800 -0.016 0.000 2.232 26 G HA2 -0.103 3.842 3.960 -0.024 0.000 0.226 26 G HA3 -0.103 3.842 3.960 -0.024 0.000 0.226 26 G C -0.294 174.670 174.900 0.105 0.000 0.996 26 G CA 0.539 45.660 45.100 0.035 0.000 0.626 26 G HN 2.011 nan 8.290 nan 0.000 0.509 27 Y N -1.001 119.245 120.300 -0.090 0.000 2.655 27 Y HA 0.774 5.310 4.550 -0.023 0.000 0.336 27 Y C -0.002 175.895 175.900 -0.004 0.000 1.154 27 Y CA -1.015 57.039 58.100 -0.077 0.000 1.055 27 Y CB 0.417 38.787 38.460 -0.151 0.000 1.295 27 Y HN 0.080 nan 8.280 nan 0.000 0.465 28 T N 3.676 118.232 114.554 0.004 0.000 2.751 28 T HA 0.029 4.364 4.350 -0.024 0.000 0.290 28 T C 0.661 175.314 174.700 -0.079 0.000 0.919 28 T CA 0.101 62.184 62.100 -0.028 0.000 1.136 28 T CB -0.375 68.538 68.868 0.074 0.000 0.875 28 T HN 0.642 nan 8.240 nan 0.000 0.532 29 F N 4.097 123.839 119.950 -0.348 0.000 2.141 29 F HA -0.225 4.287 4.527 -0.025 0.000 0.300 29 F C 2.475 178.271 175.800 -0.005 0.000 1.079 29 F CA 2.091 59.915 58.000 -0.293 0.000 1.264 29 F CB -0.523 38.347 39.000 -0.217 0.000 1.011 29 F HN 0.604 nan 8.300 nan 0.000 0.487 30 T N -3.853 110.697 114.554 -0.006 0.000 3.194 30 T HA 0.028 4.363 4.350 -0.024 0.000 0.251 30 T C 1.231 175.976 174.700 0.074 0.000 1.132 30 T CA 0.874 62.963 62.100 -0.018 0.000 1.028 30 T CB -0.725 68.214 68.868 0.118 0.000 0.976 30 T HN 0.249 nan 8.240 nan 0.000 0.535 31 T N 1.037 115.674 114.554 0.138 0.000 3.086 31 T HA 0.632 4.968 4.350 -0.024 0.000 0.250 31 T C 0.628 175.525 174.700 0.328 0.000 1.074 31 T CA 0.135 62.383 62.100 0.246 0.000 0.988 31 T CB 0.126 69.189 68.868 0.325 0.000 0.988 31 T HN 0.678 nan 8.240 nan 0.000 0.530 32 A N 0.416 123.377 122.820 0.235 0.000 2.556 32 A HA 0.801 5.107 4.320 -0.024 0.000 0.294 32 A C -0.006 177.644 177.584 0.111 0.000 1.091 32 A CA -0.663 51.517 52.037 0.239 0.000 0.704 32 A CB 1.069 20.210 19.000 0.236 0.000 1.300 32 A HN 0.251 nan 8.150 nan 0.000 0.406 33 G N -0.404 108.495 108.800 0.166 0.000 2.451 33 G HA2 0.553 4.499 3.960 -0.024 0.000 0.303 33 G HA3 0.553 4.499 3.960 -0.024 0.000 0.303 33 G C -1.005 173.961 174.900 0.110 0.000 1.166 33 G CA -0.313 44.955 45.100 0.280 0.000 0.884 33 G HN 0.474 nan 8.290 nan 0.000 0.514 34 I N 0.348 120.952 120.570 0.057 0.000 2.378 34 I HA 0.280 4.436 4.170 -0.024 0.000 0.291 34 I C 0.284 176.259 176.117 -0.237 0.000 0.992 34 I CA -0.264 60.937 61.300 -0.166 0.000 1.154 34 I CB 1.865 39.717 38.000 -0.247 0.000 1.315 34 I HN 0.448 nan 8.210 nan 0.000 0.448 35 Q N 4.557 124.151 119.800 -0.343 0.000 2.257 35 Q HA 0.484 4.809 4.340 -0.024 0.000 0.262 35 Q C -1.624 174.013 176.000 -0.605 0.000 0.997 35 Q CA -0.676 54.969 55.803 -0.262 0.000 0.873 35 Q CB 2.100 30.839 28.738 0.002 0.000 1.312 35 Q HN 0.499 nan 8.270 nan 0.000 0.450 36 W N 0.891 121.969 121.300 -0.370 0.000 2.532 36 W HA 0.553 5.199 4.660 -0.025 0.000 0.321 36 W C -1.007 175.371 176.519 -0.235 0.000 1.037 36 W CA -0.554 56.631 57.345 -0.267 0.000 1.220 36 W CB 1.511 30.811 29.460 -0.267 0.000 1.361 36 W HN 0.227 nan 8.180 nan 0.000 0.468 37 V N 3.130 123.158 119.914 0.191 0.000 2.604 37 V HA 0.348 4.453 4.120 -0.024 0.000 0.305 37 V C -0.384 175.838 176.094 0.214 0.000 1.043 37 V CA -1.149 61.258 62.300 0.178 0.000 0.888 37 V CB 1.719 33.699 31.823 0.262 0.000 0.995 37 V HN 0.514 nan 8.190 nan 0.000 0.429 38 Q N 5.042 124.860 119.800 0.029 0.000 2.314 38 Q HA 0.523 4.848 4.340 -0.024 0.000 0.259 38 Q C -0.432 175.575 176.000 0.012 0.000 0.951 38 Q CA -0.664 55.038 55.803 -0.168 0.000 0.909 38 Q CB 1.259 29.854 28.738 -0.240 0.000 1.236 38 Q HN 0.730 nan 8.270 nan 0.000 0.444 39 R N 5.627 126.150 120.500 0.039 0.000 2.246 39 R HA 0.347 4.672 4.340 -0.024 0.000 0.332 39 R C -0.415 175.913 176.300 0.047 0.000 0.974 39 R CA -0.399 55.776 56.100 0.125 0.000 0.837 39 R CB 0.573 31.047 30.300 0.290 0.000 1.145 39 R HN 0.741 nan 8.270 nan 0.000 0.467 40 L N 5.554 126.813 121.223 0.061 0.000 2.367 40 L HA 0.103 4.429 4.340 -0.024 0.000 0.215 40 L C -1.286 175.630 176.870 0.077 0.000 1.197 40 L CA -1.431 53.450 54.840 0.067 0.000 0.836 40 L CB -0.247 41.862 42.059 0.084 0.000 1.242 40 L HN 0.534 nan 8.230 nan 0.000 0.553 41 P HA -0.129 nan 4.420 nan 0.000 0.200 41 P C 1.015 178.364 177.300 0.082 0.000 1.007 41 P CA 1.347 64.502 63.100 0.092 0.000 0.916 41 P CB -0.015 31.747 31.700 0.103 0.000 0.696 42 G N -1.651 107.196 108.800 0.079 0.000 2.608 42 G HA2 -0.030 3.916 3.960 -0.024 0.000 0.210 42 G HA3 -0.030 3.916 3.960 -0.024 0.000 0.210 42 G C 1.008 175.944 174.900 0.060 0.000 1.139 42 G CA 0.166 45.306 45.100 0.067 0.000 0.812 42 G HN 0.097 nan 8.290 nan 0.000 0.529 43 K N 1.472 121.910 120.400 0.063 0.000 2.845 43 K HA 0.021 4.327 4.320 -0.024 0.000 0.353 43 K C 0.397 177.031 176.600 0.057 0.000 0.888 43 K CA 0.946 57.268 56.287 0.059 0.000 1.020 43 K CB -0.508 32.030 32.500 0.064 0.000 0.787 43 K HN 0.377 nan 8.250 nan 0.000 0.706 44 D N -0.804 119.634 120.400 0.064 0.000 2.588 44 D HA 0.456 5.081 4.640 -0.024 0.000 0.268 44 D C -0.073 176.279 176.300 0.087 0.000 1.176 44 D CA -0.660 53.380 54.000 0.066 0.000 1.080 44 D CB 0.295 41.134 40.800 0.066 0.000 1.186 44 D HN 0.134 nan 8.370 nan 0.000 0.619 45 L N -1.017 120.263 121.223 0.096 0.000 2.375 45 L HA 0.554 4.880 4.340 -0.024 0.000 0.268 45 L C 0.014 176.984 176.870 0.167 0.000 1.058 45 L CA -0.738 54.181 54.840 0.132 0.000 0.803 45 L CB 0.840 42.981 42.059 0.137 0.000 1.212 45 L HN 0.225 nan 8.230 nan 0.000 0.451 46 K N 0.868 121.384 120.400 0.194 0.000 2.553 46 K HA 0.200 4.505 4.320 -0.024 0.000 0.250 46 K C -1.863 174.863 176.600 0.211 0.000 0.953 46 K CA -0.569 55.870 56.287 0.254 0.000 0.800 46 K CB 2.021 34.725 32.500 0.339 0.000 1.243 46 K HN 0.424 nan 8.250 nan 0.000 0.435 47 W N 5.979 127.328 121.300 0.082 0.000 2.388 47 W HA 0.223 4.867 4.660 -0.027 0.000 0.308 47 W C 0.293 176.750 176.519 -0.103 0.000 1.263 47 W CA -0.237 57.119 57.345 0.018 0.000 1.286 47 W CB 0.341 29.844 29.460 0.072 0.000 1.294 47 W HN 0.667 nan 8.180 nan 0.000 0.493 48 I N 4.734 124.802 120.570 -0.837 0.000 2.296 48 I HA 0.221 4.377 4.170 -0.024 0.000 0.242 48 I C 1.501 177.133 176.117 -0.808 0.000 1.087 48 I CA 1.232 61.881 61.300 -1.084 0.000 1.393 48 I CB -0.553 36.955 38.000 -0.821 0.000 1.093 48 I HN 0.575 nan 8.210 nan 0.000 0.421 49 G N -0.477 107.579 108.800 -1.239 0.000 2.327 49 G HA2 0.229 4.175 3.960 -0.024 0.000 0.291 49 G HA3 0.229 4.175 3.960 -0.024 0.000 0.291 49 G C -2.280 172.403 174.900 -0.363 0.000 1.290 49 G CA -0.387 44.091 45.100 -1.037 0.000 0.857 49 G HN 0.226 nan 8.290 nan 0.000 0.520 50 W N -0.471 120.800 121.300 -0.047 0.000 3.018 50 W HA 0.859 5.505 4.660 -0.023 0.000 0.352 50 W C -1.378 175.127 176.519 -0.025 0.000 1.230 50 W CA -0.994 56.288 57.345 -0.104 0.000 1.162 50 W CB 0.936 30.504 29.460 0.179 0.000 1.483 50 W HN 0.912 nan 8.180 nan 0.000 0.584 51 I N 0.212 120.694 120.570 -0.146 0.000 4.133 51 I HA 0.536 4.691 4.170 -0.024 0.000 0.249 51 I C 0.648 176.595 176.117 -0.283 0.000 1.015 51 I CA 0.020 61.111 61.300 -0.348 0.000 1.470 51 I CB 1.711 39.689 38.000 -0.037 0.000 1.230 51 I HN 0.616 nan 8.210 nan 0.000 0.396 52 T N -3.363 111.194 114.554 0.006 0.000 3.147 52 T HA 0.114 4.450 4.350 -0.024 0.000 0.275 52 T C 0.974 175.679 174.700 0.008 0.000 0.879 52 T CA 0.268 62.319 62.100 -0.081 0.000 0.863 52 T CB -0.372 68.235 68.868 -0.436 0.000 1.236 52 T HN 0.727 nan 8.240 nan 0.000 0.582 53 H N 2.691 121.751 119.070 -0.017 0.000 2.355 53 H HA 0.177 4.719 4.556 -0.024 0.000 0.303 53 H C 2.237 177.574 175.328 0.015 0.000 1.061 53 H CA 2.208 58.261 56.048 0.008 0.000 1.368 53 H CB 0.252 30.022 29.762 0.013 0.000 1.412 53 H HN 0.398 nan 8.280 nan 0.000 0.523 54 S N -2.003 113.716 115.700 0.032 0.000 2.438 54 S HA 0.292 4.748 4.470 -0.024 0.000 0.220 54 S C 1.904 176.488 174.600 -0.026 0.000 1.045 54 S CA 0.346 58.529 58.200 -0.027 0.000 0.940 54 S CB 0.200 63.431 63.200 0.051 0.000 0.863 54 S HN 0.729 nan 8.310 nan 0.000 0.539 55 G N 0.641 109.431 108.800 -0.017 0.000 2.205 55 G HA2 -0.165 3.781 3.960 -0.024 0.000 0.180 55 G HA3 -0.165 3.781 3.960 -0.024 0.000 0.180 55 G C 0.095 174.975 174.900 -0.033 0.000 1.004 55 G CA -0.161 44.937 45.100 -0.004 0.000 0.670 55 G HN 1.161 nan 8.290 nan 0.000 0.496 56 V N 2.741 122.611 119.914 -0.073 0.000 2.529 56 V HA 0.573 4.679 4.120 -0.024 0.000 0.292 56 V C -1.710 174.245 176.094 -0.232 0.000 1.028 56 V CA -0.825 61.412 62.300 -0.105 0.000 1.074 56 V CB 1.010 32.780 31.823 -0.088 0.000 0.958 56 V HN 0.185 nan 8.190 nan 0.000 0.481 57 P HA 0.453 nan 4.420 nan 0.000 0.283 57 P C -1.537 175.479 177.300 -0.474 0.000 1.271 57 P CA -0.565 62.319 63.100 -0.360 0.000 0.841 57 P CB 0.793 32.278 31.700 -0.358 0.000 1.122 58 Q N 1.136 120.591 119.800 -0.575 0.000 2.444 58 Q HA 0.314 4.640 4.340 -0.024 0.000 0.251 58 Q C -1.189 174.706 176.000 -0.175 0.000 0.939 58 Q CA -0.289 55.356 55.803 -0.264 0.000 0.740 58 Q CB 1.221 29.914 28.738 -0.075 0.000 1.308 58 Q HN 0.477 nan 8.270 nan 0.000 0.461 59 Y N 0.069 120.413 120.300 0.074 0.000 2.519 59 Y HA 0.705 5.240 4.550 -0.025 0.000 0.324 59 Y C 0.614 176.610 175.900 0.160 0.000 1.214 59 Y CA -0.937 57.166 58.100 0.005 0.000 1.260 59 Y CB 1.063 39.449 38.460 -0.122 0.000 1.311 59 Y HN 0.548 nan 8.280 nan 0.000 0.505 60 A N 0.630 123.665 122.820 0.358 0.000 2.303 60 A HA 0.235 4.540 4.320 -0.024 0.000 0.317 60 A C 0.809 178.598 177.584 0.342 0.000 1.149 60 A CA -0.511 51.782 52.037 0.427 0.000 0.822 60 A CB 0.277 19.605 19.000 0.547 0.000 1.131 60 A HN 0.949 nan 8.150 nan 0.000 0.493 61 D N 0.885 121.437 120.400 0.253 0.000 2.137 61 D HA -0.180 4.445 4.640 -0.024 0.000 0.189 61 D C 0.324 176.685 176.300 0.102 0.000 0.998 61 D CA 2.109 56.203 54.000 0.156 0.000 0.839 61 D CB 0.006 40.877 40.800 0.118 0.000 0.962 61 D HN 0.655 nan 8.370 nan 0.000 0.446 62 D N -1.069 119.355 120.400 0.040 0.000 2.411 62 D HA -0.102 4.523 4.640 -0.024 0.000 0.226 62 D C 0.930 177.009 176.300 -0.369 0.000 0.988 62 D CA 0.512 54.412 54.000 -0.167 0.000 0.938 62 D CB -0.198 40.443 40.800 -0.267 0.000 0.883 62 D HN 0.301 nan 8.370 nan 0.000 0.525 63 F N -0.332 119.677 119.950 0.098 0.000 2.856 63 F HA 0.187 4.699 4.527 -0.025 0.000 0.338 63 F C 1.086 176.967 175.800 0.135 0.000 1.005 63 F CA -0.583 57.489 58.000 0.120 0.000 1.155 63 F CB 0.300 39.212 39.000 -0.147 0.000 1.010 63 F HN -0.345 nan 8.300 nan 0.000 0.587 64 K N 0.534 121.040 120.400 0.177 0.000 2.485 64 K HA 0.333 4.639 4.320 -0.024 0.000 0.277 64 K C 1.290 177.840 176.600 -0.083 0.000 0.990 64 K CA 1.347 57.606 56.287 -0.046 0.000 0.994 64 K CB 0.263 32.775 32.500 0.020 0.000 0.906 64 K HN 0.363 nan 8.250 nan 0.000 0.488 65 G N 3.603 112.261 108.800 -0.237 0.000 3.757 65 G HA2 -0.340 3.606 3.960 -0.024 0.000 0.215 65 G HA3 -0.340 3.606 3.960 -0.024 0.000 0.215 65 G C 1.056 175.843 174.900 -0.188 0.000 1.411 65 G CA 0.311 45.304 45.100 -0.178 0.000 0.896 65 G HN 0.681 nan 8.290 nan 0.000 0.581 66 R N -0.039 120.375 120.500 -0.143 0.000 2.119 66 R HA 0.271 4.597 4.340 -0.024 0.000 0.222 66 R C 0.680 176.722 176.300 -0.431 0.000 1.088 66 R CA 0.784 56.719 56.100 -0.276 0.000 0.984 66 R CB -0.061 30.054 30.300 -0.308 0.000 0.884 66 R HN 0.384 nan 8.270 nan 0.000 0.447 67 F N 0.203 120.041 119.950 -0.186 0.000 2.432 67 F HA 0.551 5.064 4.527 -0.023 0.000 0.329 67 F C 0.278 175.787 175.800 -0.485 0.000 1.076 67 F CA -0.887 56.976 58.000 -0.228 0.000 1.018 67 F CB 1.547 40.497 39.000 -0.082 0.000 1.201 67 F HN -0.076 nan 8.300 nan 0.000 0.489 68 A N 1.904 124.614 122.820 -0.183 0.000 2.566 68 A HA 0.763 5.068 4.320 -0.024 0.000 0.297 68 A C -1.885 175.758 177.584 0.097 0.000 1.059 68 A CA -0.613 51.284 52.037 -0.232 0.000 0.691 68 A CB 0.787 19.685 19.000 -0.171 0.000 1.282 68 A HN 0.421 nan 8.150 nan 0.000 0.401 69 F N 1.347 121.490 119.950 0.321 0.000 2.425 69 F HA 0.819 5.332 4.527 -0.024 0.000 0.331 69 F C 0.978 176.900 175.800 0.203 0.000 1.085 69 F CA -0.797 57.325 58.000 0.202 0.000 1.028 69 F CB 1.977 41.093 39.000 0.193 0.000 1.177 69 F HN 0.792 nan 8.300 nan 0.000 0.487 70 S N 2.971 118.942 115.700 0.451 0.000 2.625 70 S HA 0.958 5.413 4.470 -0.024 0.000 0.271 70 S C -1.171 173.700 174.600 0.452 0.000 1.161 70 S CA -0.889 57.537 58.200 0.377 0.000 0.820 70 S CB 2.328 65.709 63.200 0.301 0.000 1.137 70 S HN 0.924 nan 8.310 nan 0.000 0.470 71 L N -2.142 119.324 121.223 0.406 0.000 2.801 71 L HA 0.839 5.164 4.340 -0.024 0.000 0.264 71 L C -1.241 175.817 176.870 0.314 0.000 1.086 71 L CA -0.930 54.118 54.840 0.347 0.000 0.920 71 L CB 1.821 44.069 42.059 0.315 0.000 1.529 71 L HN 0.932 nan 8.230 nan 0.000 0.399 72 E N -0.234 120.072 120.200 0.177 0.000 3.626 72 E HA 0.115 4.450 4.350 -0.024 0.000 0.245 72 E C 0.510 177.099 176.600 -0.019 0.000 1.236 72 E CA 0.228 56.695 56.400 0.112 0.000 1.072 72 E CB 1.042 30.832 29.700 0.150 0.000 1.309 72 E HN 0.799 nan 8.360 nan 0.000 0.400 73 T N -0.070 114.546 114.554 0.103 0.000 2.858 73 T HA -0.283 4.053 4.350 -0.024 0.000 0.263 73 T C 1.611 176.317 174.700 0.010 0.000 1.072 73 T CA 2.587 64.789 62.100 0.171 0.000 1.141 73 T CB -0.205 68.791 68.868 0.214 0.000 0.821 73 T HN 0.411 nan 8.240 nan 0.000 0.517 74 S N -0.308 115.378 115.700 -0.024 0.000 2.470 74 S HA 0.439 4.895 4.470 -0.024 0.000 0.225 74 S C 1.817 176.356 174.600 -0.102 0.000 1.006 74 S CA 0.434 58.610 58.200 -0.040 0.000 0.934 74 S CB -0.035 63.158 63.200 -0.011 0.000 0.778 74 S HN 0.656 nan 8.310 nan 0.000 0.517 75 A N 0.657 123.378 122.820 -0.165 0.000 2.564 75 A HA 0.672 4.977 4.320 -0.024 0.000 0.279 75 A C 0.672 178.026 177.584 -0.385 0.000 1.232 75 A CA -0.117 51.804 52.037 -0.193 0.000 0.950 75 A CB -0.364 18.577 19.000 -0.099 0.000 1.138 75 A HN 0.485 nan 8.150 nan 0.000 0.526 76 S N 0.522 115.814 115.700 -0.680 0.000 3.405 76 S HA -0.128 4.327 4.470 -0.024 0.000 0.373 76 S C -0.027 173.916 174.600 -1.095 0.000 0.939 76 S CA 1.245 58.639 58.200 -1.344 0.000 1.295 76 S CB -1.518 61.285 63.200 -0.662 0.000 0.919 76 S HN 0.786 nan 8.310 nan 0.000 0.535 77 T N 1.023 114.962 114.554 -1.025 0.000 3.172 77 T HA 0.653 4.989 4.350 -0.024 0.000 0.320 77 T C -0.169 174.205 174.700 -0.544 0.000 1.085 77 T CA 0.016 61.758 62.100 -0.597 0.000 1.052 77 T CB 1.818 70.395 68.868 -0.484 0.000 1.107 77 T HN 0.646 nan 8.240 nan 0.000 0.458 78 A N 2.753 125.360 122.820 -0.355 0.000 2.294 78 A HA 0.989 5.295 4.320 -0.024 0.000 0.330 78 A C -1.207 176.203 177.584 -0.289 0.000 1.133 78 A CA -0.615 51.348 52.037 -0.124 0.000 0.836 78 A CB 0.668 19.796 19.000 0.212 0.000 1.190 78 A HN 0.709 nan 8.150 nan 0.000 0.492 79 F N -0.213 119.988 119.950 0.417 0.000 2.588 79 F HA 0.603 5.116 4.527 -0.024 0.000 0.314 79 F C -0.508 175.256 175.800 -0.061 0.000 1.069 79 F CA -0.839 57.289 58.000 0.213 0.000 0.931 79 F CB 2.198 41.262 39.000 0.106 0.000 1.260 79 F HN 0.393 nan 8.300 nan 0.000 0.465 80 L N 2.683 123.791 121.223 -0.191 0.000 2.343 80 L HA 0.494 4.820 4.340 -0.024 0.000 0.278 80 L C -0.921 175.831 176.870 -0.195 0.000 0.996 80 L CA -0.354 54.193 54.840 -0.489 0.000 0.831 80 L CB 1.535 42.930 42.059 -1.107 0.000 1.232 80 L HN 0.718 nan 8.230 nan 0.000 0.413 81 Q N 5.449 125.183 119.800 -0.110 0.000 2.342 81 Q HA 0.890 5.216 4.340 -0.024 0.000 0.267 81 Q C -1.726 174.165 176.000 -0.181 0.000 1.038 81 Q CA -0.750 54.978 55.803 -0.124 0.000 0.832 81 Q CB 2.053 30.736 28.738 -0.092 0.000 1.323 81 Q HN 0.778 nan 8.270 nan 0.000 0.448 82 L N -0.061 121.076 121.223 -0.143 0.000 2.845 82 L HA 0.551 4.877 4.340 -0.024 0.000 0.256 82 L C -2.121 174.724 176.870 -0.043 0.000 0.968 82 L CA -0.915 53.855 54.840 -0.116 0.000 0.944 82 L CB 1.595 43.594 42.059 -0.099 0.000 1.494 82 L HN 0.595 nan 8.230 nan 0.000 0.419 83 K N 1.143 121.542 120.400 -0.002 0.000 2.210 83 K HA 0.337 4.643 4.320 -0.024 0.000 0.236 83 K C 0.753 177.390 176.600 0.060 0.000 1.016 83 K CA 0.106 56.410 56.287 0.027 0.000 0.913 83 K CB 1.338 33.860 32.500 0.036 0.000 1.141 83 K HN 0.772 nan 8.250 nan 0.000 0.462 84 N N 0.235 118.972 118.700 0.061 0.000 2.494 84 N HA -0.140 4.586 4.740 -0.024 0.000 0.182 84 N C 0.541 176.115 175.510 0.107 0.000 1.076 84 N CA 0.813 53.912 53.050 0.081 0.000 0.908 84 N CB 0.179 38.705 38.487 0.066 0.000 0.967 84 N HN 0.580 nan 8.380 nan 0.000 0.449 85 E N -1.143 119.122 120.200 0.108 0.000 2.479 85 E HA -0.018 4.317 4.350 -0.024 0.000 0.193 85 E C 0.071 176.779 176.600 0.180 0.000 1.049 85 E CA 0.044 56.520 56.400 0.126 0.000 0.870 85 E CB 0.048 29.809 29.700 0.102 0.000 0.944 85 E HN 0.348 nan 8.360 nan 0.000 0.492 86 D N 1.830 122.357 120.400 0.211 0.000 2.336 86 D HA -0.006 4.619 4.640 -0.024 0.000 0.229 86 D C -0.173 176.338 176.300 0.351 0.000 1.061 86 D CA 0.416 54.614 54.000 0.331 0.000 0.875 86 D CB 0.197 41.179 40.800 0.303 0.000 0.904 86 D HN 0.027 nan 8.370 nan 0.000 0.525 87 T N 1.514 116.214 114.554 0.243 0.000 2.754 87 T HA 0.439 4.775 4.350 -0.024 0.000 0.282 87 T C 0.232 175.051 174.700 0.198 0.000 0.923 87 T CA -0.001 62.232 62.100 0.220 0.000 1.164 87 T CB 0.437 69.413 68.868 0.179 0.000 0.873 87 T HN 0.130 nan 8.240 nan 0.000 0.537 88 A N 3.330 126.281 122.820 0.220 0.000 2.483 88 A HA 0.666 4.972 4.320 -0.024 0.000 0.294 88 A C -0.380 177.234 177.584 0.050 0.000 1.077 88 A CA -1.045 51.037 52.037 0.074 0.000 0.633 88 A CB 0.786 19.744 19.000 -0.069 0.000 1.318 88 A HN 0.455 nan 8.150 nan 0.000 0.455 89 T N 1.395 115.922 114.554 -0.045 0.000 2.743 89 T HA 0.550 4.885 4.350 -0.024 0.000 0.293 89 T C -1.280 173.306 174.700 -0.190 0.000 0.945 89 T CA 0.599 62.657 62.100 -0.069 0.000 1.030 89 T CB -0.172 68.660 68.868 -0.060 0.000 0.912 89 T HN 0.321 nan 8.240 nan 0.000 0.483 90 Y N 2.581 122.840 120.300 -0.067 0.000 2.331 90 Y HA 0.522 5.059 4.550 -0.021 0.000 0.338 90 Y C -0.258 175.647 175.900 0.009 0.000 0.976 90 Y CA -1.130 57.020 58.100 0.083 0.000 1.137 90 Y CB 0.691 39.243 38.460 0.154 0.000 1.172 90 Y HN 0.550 nan 8.280 nan 0.000 0.478 91 F N 2.508 122.691 119.950 0.389 0.000 2.480 91 F HA 0.552 5.066 4.527 -0.023 0.000 0.329 91 F C 0.056 175.933 175.800 0.130 0.000 1.091 91 F CA -1.134 57.055 58.000 0.315 0.000 0.972 91 F CB 1.214 40.476 39.000 0.438 0.000 1.150 91 F HN 0.513 nan 8.300 nan 0.000 0.467 92 c N 2.020 120.653 118.600 0.055 0.000 2.382 92 c HA 0.991 5.547 4.570 -0.024 0.000 0.327 92 c C -0.394 173.452 174.090 -0.408 0.000 1.250 92 c CA -0.463 55.498 56.329 -0.614 0.000 1.707 92 c CB -0.028 41.890 42.510 -0.986 0.000 2.272 92 c HN 1.059 nan 8.230 nan 0.000 0.506 93 A N 4.144 126.611 122.820 -0.587 0.000 2.556 93 A HA 0.830 5.135 4.320 -0.024 0.000 0.294 93 A C -0.522 176.813 177.584 -0.415 0.000 1.091 93 A CA -0.799 50.880 52.037 -0.597 0.000 0.704 93 A CB 1.088 19.368 19.000 -1.200 0.000 1.300 93 A HN 1.043 nan 8.150 nan 0.000 0.406 94 R N 0.182 120.511 120.500 -0.284 0.000 2.679 94 R HA 0.288 4.614 4.340 -0.024 0.000 0.269 94 R C -0.545 175.675 176.300 -0.133 0.000 1.076 94 R CA -0.045 55.965 56.100 -0.149 0.000 1.160 94 R CB 0.339 30.581 30.300 -0.095 0.000 1.054 94 R HN 0.677 nan 8.270 nan 0.000 0.507 95 N N 2.127 120.794 118.700 -0.054 0.000 2.752 95 N HA 0.039 4.765 4.740 -0.024 0.000 0.260 95 N C -1.938 173.585 175.510 0.022 0.000 1.562 95 N CA -0.326 52.669 53.050 -0.091 0.000 0.788 95 N CB 0.109 38.443 38.487 -0.255 0.000 1.192 95 N HN 0.394 nan 8.380 nan 0.000 0.503 96 Y N 2.100 122.383 120.300 -0.028 0.000 2.309 96 Y HA 0.115 4.651 4.550 -0.025 0.000 0.327 96 Y C 1.252 177.104 175.900 -0.080 0.000 1.172 96 Y CA -0.530 57.564 58.100 -0.009 0.000 1.280 96 Y CB 0.556 39.033 38.460 0.028 0.000 1.234 96 Y HN 0.413 nan 8.280 nan 0.000 0.512 97 Y N 2.593 122.521 120.300 -0.620 0.000 2.352 97 Y HA 0.014 4.550 4.550 -0.023 0.000 0.292 97 Y C 1.943 177.524 175.900 -0.532 0.000 1.136 97 Y CA 1.170 58.968 58.100 -0.502 0.000 1.227 97 Y CB -0.362 37.831 38.460 -0.446 0.000 0.991 97 Y HN 0.565 nan 8.280 nan 0.000 0.545 98 R N -0.235 119.390 120.500 -1.459 0.000 2.189 98 R HA -0.009 4.316 4.340 -0.024 0.000 0.223 98 R C 0.272 176.065 176.300 -0.845 0.000 1.092 98 R CA 1.135 56.503 56.100 -1.220 0.000 0.989 98 R CB -0.192 29.274 30.300 -1.389 0.000 0.876 98 R HN 0.407 nan 8.270 nan 0.000 0.457 99 F N -0.658 119.166 119.950 -0.210 0.000 2.812 99 F HA 0.263 4.778 4.527 -0.020 0.000 0.156 99 F C 0.942 176.660 175.800 -0.136 0.000 1.267 99 F CA -0.887 57.035 58.000 -0.129 0.000 0.923 99 F CB -0.112 38.841 39.000 -0.078 0.000 2.108 99 F HN -0.311 nan 8.300 nan 0.000 0.583 100 M N 2.721 122.282 119.600 -0.066 0.000 2.435 100 M HA 0.149 4.615 4.480 -0.024 0.000 0.344 100 M C -1.068 175.192 176.300 -0.067 0.000 1.329 100 M CA -0.603 54.600 55.300 -0.161 0.000 1.320 100 M CB -0.374 31.975 32.600 -0.418 0.000 1.309 100 M HN 0.298 nan 8.290 nan 0.000 0.451 101 D N 2.403 122.725 120.400 -0.130 0.000 2.354 101 D HA 0.200 4.826 4.640 -0.024 0.000 0.247 101 D C -0.217 176.083 176.300 0.001 0.000 1.138 101 D CA -0.378 53.510 54.000 -0.187 0.000 0.958 101 D CB 0.486 41.030 40.800 -0.427 0.000 1.144 101 D HN 0.414 nan 8.370 nan 0.000 0.458 102 F N -1.502 118.456 119.950 0.014 0.000 2.034 102 F HA -0.202 4.313 4.527 -0.019 0.000 0.245 102 F C -0.273 175.587 175.800 0.101 0.000 1.038 102 F CA 0.320 58.347 58.000 0.045 0.000 0.899 102 F CB -0.914 38.040 39.000 -0.076 0.000 1.264 102 F HN 0.303 nan 8.300 nan 0.000 0.754 103 W N 2.213 123.546 121.300 0.053 0.000 2.578 103 W HA 0.689 5.347 4.660 -0.005 0.000 0.364 103 W C 0.759 177.347 176.519 0.115 0.000 1.144 103 W CA -0.461 56.912 57.345 0.047 0.000 1.242 103 W CB 0.630 30.074 29.460 -0.027 0.000 1.382 103 W HN 0.589 nan 8.180 nan 0.000 0.625 104 G N 0.437 109.474 108.800 0.395 0.000 2.547 104 G HA2 0.254 4.199 3.960 -0.024 0.000 0.291 104 G HA3 0.254 4.199 3.960 -0.024 0.000 0.291 104 G C 0.492 175.648 174.900 0.427 0.000 1.211 104 G CA -0.439 44.847 45.100 0.310 0.000 0.950 104 G HN 0.487 nan 8.290 nan 0.000 0.504 105 Q N -0.141 119.822 119.800 0.272 0.000 2.436 105 Q HA 0.175 4.500 4.340 -0.024 0.000 0.209 105 Q C 0.900 176.996 176.000 0.161 0.000 0.965 105 Q CA 0.883 56.835 55.803 0.249 0.000 0.910 105 Q CB -0.394 28.425 28.738 0.136 0.000 0.980 105 Q HN 1.768 nan 8.270 nan 0.000 0.491 106 G N 1.781 110.577 108.800 -0.007 0.000 2.999 106 G HA2 -0.185 3.760 3.960 -0.024 0.000 0.686 106 G HA3 -0.185 3.760 3.960 -0.024 0.000 0.686 106 G C -0.273 174.478 174.900 -0.250 0.000 1.057 106 G CA -0.066 44.704 45.100 -0.551 0.000 0.784 106 G HN 0.586 nan 8.290 nan 0.000 0.575 107 T N -0.408 114.081 114.554 -0.109 0.000 2.767 107 T HA 0.673 5.008 4.350 -0.024 0.000 0.288 107 T C 0.598 175.312 174.700 0.024 0.000 0.963 107 T CA 0.205 62.306 62.100 0.002 0.000 1.019 107 T CB 1.853 70.769 68.868 0.080 0.000 0.923 107 T HN 1.632 nan 8.240 nan 0.000 0.468 108 S N 2.534 118.244 115.700 0.017 0.000 2.474 108 S HA 0.460 4.916 4.470 -0.024 0.000 0.276 108 S C -0.371 174.282 174.600 0.089 0.000 1.227 108 S CA -0.660 57.568 58.200 0.047 0.000 1.050 108 S CB -0.214 62.995 63.200 0.015 0.000 0.939 108 S HN 0.660 nan 8.310 nan 0.000 0.490 109 V N 5.696 125.708 119.914 0.165 0.000 2.444 109 V HA 0.519 4.625 4.120 -0.024 0.000 0.294 109 V C 0.179 176.368 176.094 0.159 0.000 1.022 109 V CA -0.745 61.648 62.300 0.156 0.000 0.850 109 V CB 1.788 33.721 31.823 0.183 0.000 0.992 109 V HN 0.987 nan 8.190 nan 0.000 0.426 110 T N 2.029 116.646 114.554 0.106 0.000 2.807 110 T HA 0.768 5.103 4.350 -0.024 0.000 0.279 110 T C -0.791 173.982 174.700 0.122 0.000 0.993 110 T CA -0.720 61.448 62.100 0.114 0.000 0.970 110 T CB 1.661 70.567 68.868 0.063 0.000 0.950 110 T HN 0.265 nan 8.240 nan 0.000 0.441 111 V N 2.977 122.979 119.914 0.147 0.000 2.350 111 V HA 0.785 4.890 4.120 -0.024 0.000 0.285 111 V C 0.075 176.263 176.094 0.156 0.000 1.014 111 V CA -0.455 61.923 62.300 0.130 0.000 0.831 111 V CB 0.743 32.634 31.823 0.113 0.000 1.000 111 V HN 1.171 nan 8.190 nan 0.000 0.433 112 S N 2.744 118.542 115.700 0.163 0.000 2.615 112 S HA 0.558 5.014 4.470 -0.024 0.000 0.269 112 S C 0.675 175.343 174.600 0.115 0.000 1.161 112 S CA 0.273 58.572 58.200 0.166 0.000 0.817 112 S CB 2.187 65.579 63.200 0.321 0.000 1.131 112 S HN 0.900 nan 8.310 nan 0.000 0.467 113 S N 1.120 116.853 115.700 0.054 0.000 2.564 113 S HA 0.440 4.896 4.470 -0.024 0.000 0.231 113 S C 0.780 175.379 174.600 -0.002 0.000 1.067 113 S CA 0.468 58.684 58.200 0.027 0.000 0.908 113 S CB -0.280 62.922 63.200 0.003 0.000 0.809 113 S HN 1.278 nan 8.310 nan 0.000 0.491 114 A N 3.141 125.912 122.820 -0.083 0.000 2.444 114 A HA 0.422 4.728 4.320 -0.024 0.000 0.287 114 A C 0.490 178.004 177.584 -0.118 0.000 1.195 114 A CA -0.471 51.462 52.037 -0.173 0.000 0.858 114 A CB -0.086 18.702 19.000 -0.354 0.000 1.117 114 A HN 0.540 nan 8.150 nan 0.000 0.521 115 K N 1.245 121.674 120.400 0.048 0.000 2.761 115 K HA 0.334 4.639 4.320 -0.024 0.000 0.286 115 K C 0.264 177.071 176.600 0.344 0.000 1.019 115 K CA -0.517 55.904 56.287 0.222 0.000 1.070 115 K CB -0.129 32.457 32.500 0.143 0.000 1.387 115 K HN 0.548 nan 8.250 nan 0.000 0.509 116 T N 1.848 116.583 114.554 0.302 0.000 2.939 116 T HA 0.018 4.353 4.350 -0.024 0.000 0.312 116 T C -0.202 174.666 174.700 0.279 0.000 1.064 116 T CA 0.442 62.727 62.100 0.307 0.000 1.136 116 T CB 0.069 69.045 68.868 0.181 0.000 1.035 116 T HN 0.417 nan 8.240 nan 0.000 0.538 117 T N 1.949 116.712 114.554 0.348 0.000 3.237 117 T HA 0.550 4.886 4.350 -0.024 0.000 0.319 117 T C -0.096 174.766 174.700 0.270 0.000 1.037 117 T CA -0.733 61.520 62.100 0.255 0.000 1.048 117 T CB 1.269 70.265 68.868 0.213 0.000 1.081 117 T HN 0.844 nan 8.240 nan 0.000 0.455 118 A N 5.351 128.291 122.820 0.201 0.000 2.462 118 A HA 0.624 4.929 4.320 -0.024 0.000 0.243 118 A C -2.074 175.555 177.584 0.075 0.000 1.076 118 A CA -0.987 51.147 52.037 0.162 0.000 0.773 118 A CB -0.206 18.863 19.000 0.114 0.000 1.010 118 A HN 0.524 nan 8.150 nan 0.000 0.493 119 P HA 0.267 nan 4.420 nan 0.000 0.281 119 P C -0.663 176.582 177.300 -0.090 0.000 1.249 119 P CA -0.282 62.795 63.100 -0.039 0.000 0.810 119 P CB 1.269 32.810 31.700 -0.265 0.000 1.008 120 S N 0.664 116.292 115.700 -0.121 0.000 2.451 120 S HA 0.391 4.847 4.470 -0.024 0.000 0.301 120 S C -0.071 174.182 174.600 -0.579 0.000 1.116 120 S CA -0.626 57.374 58.200 -0.334 0.000 1.093 120 S CB 0.920 63.943 63.200 -0.294 0.000 1.017 120 S HN 0.211 nan 8.310 nan 0.000 0.482 121 V N 4.328 123.881 119.914 -0.601 0.000 2.370 121 V HA 0.424 4.530 4.120 -0.024 0.000 0.283 121 V C -1.394 174.386 176.094 -0.523 0.000 1.023 121 V CA -0.653 61.366 62.300 -0.468 0.000 0.857 121 V CB 0.309 31.982 31.823 -0.250 0.000 0.985 121 V HN 0.790 nan 8.190 nan 0.000 0.443 122 Y N 6.106 126.414 120.300 0.013 0.000 2.341 122 Y HA 0.521 5.056 4.550 -0.025 0.000 0.338 122 Y C -2.189 173.733 175.900 0.036 0.000 0.965 122 Y CA -3.331 54.785 58.100 0.027 0.000 1.108 122 Y CB 1.811 40.291 38.460 0.033 0.000 1.180 122 Y HN 0.432 nan 8.280 nan 0.000 0.458 123 P HA 0.185 nan 4.420 nan 0.000 0.276 123 P C -0.818 176.568 177.300 0.143 0.000 1.230 123 P CA -0.016 63.174 63.100 0.150 0.000 0.776 123 P CB 1.387 33.172 31.700 0.143 0.000 0.888 124 L N 2.646 123.941 121.223 0.121 0.000 2.337 124 L HA 0.512 4.838 4.340 -0.024 0.000 0.269 124 L C 0.567 177.451 176.870 0.023 0.000 1.018 124 L CA -0.761 54.127 54.840 0.081 0.000 0.876 124 L CB 1.213 43.324 42.059 0.087 0.000 1.236 124 L HN 0.357 nan 8.230 nan 0.000 0.436 125 A N 4.362 127.206 122.820 0.041 0.000 2.310 125 A HA 0.779 5.085 4.320 -0.024 0.000 0.299 125 A C -2.240 175.356 177.584 0.021 0.000 1.147 125 A CA -1.293 50.755 52.037 0.018 0.000 0.818 125 A CB 0.089 19.198 19.000 0.182 0.000 1.096 125 A HN 0.427 nan 8.150 nan 0.000 0.495 126 P HA 0.141 nan 4.420 nan 0.000 0.265 126 P C 0.548 177.897 177.300 0.082 0.000 1.187 126 P CA -0.121 62.993 63.100 0.025 0.000 0.766 126 P CB 0.704 32.432 31.700 0.047 0.000 0.820 127 V N 2.298 122.246 119.914 0.057 0.000 3.505 127 V HA 0.109 4.215 4.120 -0.024 0.000 0.200 127 V C 0.422 176.549 176.094 0.055 0.000 1.192 127 V CA 0.724 63.059 62.300 0.057 0.000 1.397 127 V CB 0.503 32.349 31.823 0.038 0.000 1.403 127 V HN 0.688 nan 8.190 nan 0.000 0.489 128 C N 0.817 120.140 119.300 0.039 0.000 3.724 128 C HA 0.500 4.945 4.460 -0.024 0.000 0.325 128 C C 0.962 175.967 174.990 0.026 0.000 2.763 128 C CA -0.366 58.673 59.018 0.035 0.000 1.574 128 C CB -0.536 27.222 27.740 0.030 0.000 3.199 128 C HN 0.696 nan 8.230 nan 0.000 0.384 129 G N 1.238 110.052 108.800 0.023 0.000 3.949 129 G HA2 0.447 4.392 3.960 -0.024 0.000 0.295 129 G HA3 0.447 4.392 3.960 -0.024 0.000 0.295 129 G C 0.297 175.208 174.900 0.017 0.000 1.286 129 G CA 0.530 45.640 45.100 0.017 0.000 1.171 129 G HN 0.607 nan 8.290 nan 0.000 0.586 130 D N -2.297 118.116 120.400 0.022 0.000 2.519 130 D HA 0.020 4.645 4.640 -0.024 0.000 0.114 130 D C 1.051 177.365 176.300 0.022 0.000 1.463 130 D CA 1.356 55.369 54.000 0.022 0.000 1.454 130 D CB -0.523 40.293 40.800 0.026 0.000 2.156 130 D HN 0.272 nan 8.370 nan 0.000 0.210 131 T N -1.442 113.129 114.554 0.028 0.000 5.686 131 T HA -0.128 4.207 4.350 -0.024 0.000 0.270 131 T C 0.034 174.749 174.700 0.024 0.000 2.203 131 T CA 1.069 63.185 62.100 0.026 0.000 3.730 131 T CB -2.776 66.103 68.868 0.020 0.000 0.770 131 T HN 0.477 nan 8.240 nan 0.000 1.144 132 T N 1.905 116.475 114.554 0.026 0.000 2.749 132 T HA 0.569 4.904 4.350 -0.024 0.000 0.287 132 T C 0.952 175.669 174.700 0.029 0.000 0.970 132 T CA 0.003 62.117 62.100 0.023 0.000 0.980 132 T CB 1.559 70.439 68.868 0.019 0.000 0.924 132 T HN 0.545 nan 8.240 nan 0.000 0.456 133 G N 1.672 110.488 108.800 0.027 0.000 4.198 133 G HA2 0.430 4.375 3.960 -0.024 0.000 0.282 133 G HA3 0.430 4.375 3.960 -0.024 0.000 0.282 133 G C -0.064 174.852 174.900 0.028 0.000 1.262 133 G CA -0.411 44.708 45.100 0.032 0.000 1.473 133 G HN 0.646 nan 8.290 nan 0.000 0.624 134 S N 0.759 116.475 115.700 0.026 0.000 2.737 134 S HA 0.521 4.976 4.470 -0.024 0.000 0.269 134 S C -0.114 174.498 174.600 0.019 0.000 1.150 134 S CA 0.341 58.553 58.200 0.020 0.000 1.077 134 S CB 0.372 63.580 63.200 0.014 0.000 1.075 134 S HN 1.980 nan 8.310 nan 0.000 0.476 135 S N 2.102 117.813 115.700 0.019 0.000 3.024 135 S HA -0.105 4.351 4.470 -0.024 0.000 0.819 135 S C -0.609 173.998 174.600 0.011 0.000 0.863 135 S CA -0.007 58.198 58.200 0.008 0.000 1.423 135 S CB -1.719 61.480 63.200 -0.002 0.000 1.032 135 S HN 1.918 nan 8.310 nan 0.000 0.510 136 V N 4.351 124.269 119.914 0.007 0.000 2.680 136 V HA 0.929 5.034 4.120 -0.024 0.000 0.309 136 V C 0.414 176.455 176.094 -0.088 0.000 1.052 136 V CA 0.457 62.755 62.300 -0.004 0.000 0.908 136 V CB 2.289 34.157 31.823 0.075 0.000 1.001 136 V HN 1.946 nan 8.190 nan 0.000 0.431 137 T N 6.054 120.542 114.554 -0.110 0.000 2.797 137 T HA 0.689 5.025 4.350 -0.024 0.000 0.279 137 T C -0.706 173.850 174.700 -0.241 0.000 0.991 137 T CA -0.724 61.278 62.100 -0.162 0.000 0.979 137 T CB 1.182 70.005 68.868 -0.075 0.000 0.943 137 T HN 0.489 nan 8.240 nan 0.000 0.444 138 L N 2.240 123.256 121.223 -0.346 0.000 2.397 138 L HA 0.956 5.282 4.340 -0.024 0.000 0.266 138 L C 0.943 177.737 176.870 -0.127 0.000 1.040 138 L CA -0.526 54.099 54.840 -0.359 0.000 0.800 138 L CB 1.061 42.785 42.059 -0.558 0.000 1.324 138 L HN 1.095 nan 8.230 nan 0.000 0.469 139 G N -1.209 107.617 108.800 0.044 0.000 2.692 139 G HA2 0.524 4.470 3.960 -0.024 0.000 0.291 139 G HA3 0.524 4.470 3.960 -0.024 0.000 0.291 139 G C -2.060 173.038 174.900 0.329 0.000 1.423 139 G CA -0.328 44.909 45.100 0.229 0.000 0.843 139 G HN 0.638 nan 8.290 nan 0.000 0.486 140 c N 1.251 120.030 118.600 0.297 0.000 2.599 140 c HA 0.671 5.227 4.570 -0.024 0.000 0.354 140 c C -1.192 172.968 174.090 0.116 0.000 1.092 140 c CA -0.727 55.688 56.329 0.144 0.000 1.280 140 c CB 0.182 42.649 42.510 -0.071 0.000 1.829 140 c HN 0.811 nan 8.230 nan 0.000 0.454 141 L N 7.293 128.591 121.223 0.126 0.000 2.265 141 L HA 0.738 5.063 4.340 -0.024 0.000 0.289 141 L C -0.648 176.282 176.870 0.100 0.000 1.033 141 L CA 0.102 55.034 54.840 0.153 0.000 0.814 141 L CB 1.468 43.663 42.059 0.227 0.000 1.203 141 L HN 0.533 nan 8.230 nan 0.000 0.423 142 V N 6.279 126.242 119.914 0.081 0.000 2.326 142 V HA 0.539 4.644 4.120 -0.024 0.000 0.281 142 V C -0.122 176.084 176.094 0.187 0.000 1.015 142 V CA -0.644 61.675 62.300 0.031 0.000 0.823 142 V CB 0.940 32.724 31.823 -0.065 0.000 1.009 142 V HN 0.844 nan 8.190 nan 0.000 0.436 143 K N 2.312 122.828 120.400 0.193 0.000 2.466 143 K HA 0.840 5.145 4.320 -0.024 0.000 0.260 143 K C 0.453 177.191 176.600 0.230 0.000 1.011 143 K CA -0.374 56.062 56.287 0.248 0.000 0.871 143 K CB 2.086 34.713 32.500 0.212 0.000 1.404 143 K HN 0.955 nan 8.250 nan 0.000 0.450 144 G N 0.806 109.701 108.800 0.158 0.000 2.272 144 G HA2 -0.264 3.682 3.960 -0.024 0.000 0.280 144 G HA3 -0.264 3.682 3.960 -0.024 0.000 0.280 144 G C -0.751 174.243 174.900 0.158 0.000 1.067 144 G CA 0.994 46.163 45.100 0.114 0.000 0.902 144 G HN 0.794 nan 8.290 nan 0.000 0.500 145 Y N -2.263 118.079 120.300 0.070 0.000 2.570 145 Y HA 0.880 5.414 4.550 -0.026 0.000 0.345 145 Y C -0.701 175.355 175.900 0.259 0.000 1.014 145 Y CA -3.122 54.991 58.100 0.022 0.000 1.063 145 Y CB 1.634 39.929 38.460 -0.275 0.000 1.272 145 Y HN 0.500 nan 8.280 nan 0.000 0.477 146 F N 3.736 123.820 119.950 0.222 0.000 2.654 146 F HA 0.633 5.146 4.527 -0.023 0.000 0.314 146 F C -3.043 173.014 175.800 0.429 0.000 1.116 146 F CA -1.745 56.431 58.000 0.294 0.000 1.017 146 F CB 2.340 41.423 39.000 0.138 0.000 1.285 146 F HN 0.477 nan 8.300 nan 0.000 0.448 147 P HA 0.310 nan 4.420 nan 0.000 0.346 147 P C -1.040 176.243 177.300 -0.028 0.000 1.263 147 P CA -0.203 62.462 63.100 -0.724 0.000 0.777 147 P CB 1.291 32.313 31.700 -1.130 0.000 1.541 148 E N 0.020 120.071 120.200 -0.248 0.000 2.374 148 E HA 0.313 4.648 4.350 -0.024 0.000 0.260 148 E C -1.713 174.851 176.600 -0.060 0.000 1.101 148 E CA -1.026 55.277 56.400 -0.163 0.000 0.907 148 E CB -0.141 29.331 29.700 -0.380 0.000 1.014 148 E HN 0.418 nan 8.360 nan 0.000 0.427 149 P HA 0.414 nan 4.420 nan 0.000 0.307 149 P C -1.032 176.291 177.300 0.039 0.000 1.307 149 P CA -0.623 62.468 63.100 -0.014 0.000 0.814 149 P CB 1.327 33.004 31.700 -0.038 0.000 1.311 150 V N -1.342 118.540 119.914 -0.053 0.000 2.962 150 V HA 0.517 4.623 4.120 -0.024 0.000 0.313 150 V C -0.928 175.089 176.094 -0.129 0.000 1.099 150 V CA -0.388 61.819 62.300 -0.156 0.000 0.971 150 V CB 2.318 33.824 31.823 -0.530 0.000 1.028 150 V HN 0.634 nan 8.190 nan 0.000 0.430 151 T N 6.454 120.930 114.554 -0.130 0.000 2.786 151 T HA 0.565 4.901 4.350 -0.024 0.000 0.283 151 T C -0.791 173.819 174.700 -0.150 0.000 0.992 151 T CA -0.086 61.946 62.100 -0.113 0.000 0.954 151 T CB 0.938 69.755 68.868 -0.085 0.000 0.934 151 T HN 0.616 nan 8.240 nan 0.000 0.440 152 L N 4.428 125.556 121.223 -0.158 0.000 2.356 152 L HA 0.822 5.147 4.340 -0.024 0.000 0.277 152 L C -0.246 176.480 176.870 -0.241 0.000 0.996 152 L CA -0.231 54.469 54.840 -0.232 0.000 0.822 152 L CB 1.651 43.558 42.059 -0.254 0.000 1.256 152 L HN 0.787 nan 8.230 nan 0.000 0.413 153 T N -0.682 113.691 114.554 -0.303 0.000 2.883 153 T HA 0.564 4.899 4.350 -0.024 0.000 0.296 153 T C -1.353 173.138 174.700 -0.349 0.000 1.117 153 T CA -0.624 61.340 62.100 -0.227 0.000 1.006 153 T CB 1.143 69.955 68.868 -0.094 0.000 1.191 153 T HN 0.551 nan 8.240 nan 0.000 0.508 154 W N 1.120 122.404 121.300 -0.027 0.000 2.475 154 W HA 0.536 5.179 4.660 -0.029 0.000 0.317 154 W C 0.076 176.588 176.519 -0.013 0.000 1.046 154 W CA -0.371 56.961 57.345 -0.022 0.000 1.215 154 W CB 0.884 30.326 29.460 -0.030 0.000 1.335 154 W HN 0.803 nan 8.180 nan 0.000 0.471 155 N N 2.059 120.894 118.700 0.225 0.000 2.725 155 N HA -0.246 4.479 4.740 -0.024 0.000 0.251 155 N C 0.216 175.774 175.510 0.079 0.000 1.031 155 N CA 1.654 54.787 53.050 0.138 0.000 0.720 155 N CB -1.696 36.875 38.487 0.140 0.000 0.930 155 N HN 0.539 nan 8.380 nan 0.000 0.543 156 S N -3.142 112.583 115.700 0.043 0.000 3.476 156 S HA -0.162 4.294 4.470 -0.024 0.000 0.309 156 S C 1.358 175.970 174.600 0.021 0.000 1.222 156 S CA 1.804 60.014 58.200 0.015 0.000 0.922 156 S CB -1.497 61.712 63.200 0.015 0.000 1.023 156 S HN 1.682 nan 8.310 nan 0.000 0.591 157 G N -0.861 107.964 108.800 0.043 0.000 2.213 157 G HA2 -0.311 3.635 3.960 -0.024 0.000 0.226 157 G HA3 -0.311 3.635 3.960 -0.024 0.000 0.226 157 G C 0.830 175.762 174.900 0.052 0.000 0.992 157 G CA 0.663 45.789 45.100 0.043 0.000 0.632 157 G HN 0.841 nan 8.290 nan 0.000 0.511 158 S N -0.658 115.076 115.700 0.058 0.000 2.382 158 S HA 0.081 4.537 4.470 -0.024 0.000 0.228 158 S C 0.938 175.568 174.600 0.051 0.000 1.027 158 S CA 1.212 59.441 58.200 0.048 0.000 0.991 158 S CB 0.032 63.261 63.200 0.047 0.000 0.823 158 S HN 0.642 nan 8.310 nan 0.000 0.469 159 L N 2.538 123.812 121.223 0.085 0.000 2.288 159 L HA 0.368 4.693 4.340 -0.024 0.000 0.283 159 L C 0.778 177.695 176.870 0.079 0.000 1.072 159 L CA -0.132 54.745 54.840 0.062 0.000 0.862 159 L CB 0.404 42.500 42.059 0.061 0.000 1.245 159 L HN 0.116 nan 8.230 nan 0.000 0.432 160 S N -0.015 115.702 115.700 0.028 0.000 2.524 160 S HA 0.256 4.712 4.470 -0.024 0.000 0.222 160 S C 0.744 175.322 174.600 -0.037 0.000 1.040 160 S CA -0.236 57.977 58.200 0.022 0.000 0.915 160 S CB 0.056 63.264 63.200 0.014 0.000 0.831 160 S HN 0.479 nan 8.310 nan 0.000 0.492 161 S N 1.394 117.058 115.700 -0.061 0.000 2.545 161 S HA 0.577 5.032 4.470 -0.024 0.000 0.275 161 S C 1.057 175.568 174.600 -0.148 0.000 1.299 161 S CA 0.130 58.273 58.200 -0.094 0.000 1.048 161 S CB 0.830 63.988 63.200 -0.070 0.000 0.938 161 S HN 1.109 nan 8.310 nan 0.000 0.496 162 G N 1.590 110.273 108.800 -0.194 0.000 2.136 162 G HA2 -0.213 3.733 3.960 -0.024 0.000 0.242 162 G HA3 -0.213 3.733 3.960 -0.024 0.000 0.242 162 G C -0.041 174.651 174.900 -0.346 0.000 0.989 162 G CA -0.068 44.881 45.100 -0.251 0.000 0.682 162 G HN 0.669 nan 8.290 nan 0.000 0.522 163 V N 0.157 119.872 119.914 -0.332 0.000 2.481 163 V HA 0.599 4.705 4.120 -0.024 0.000 0.286 163 V C 0.196 176.070 176.094 -0.366 0.000 1.042 163 V CA -0.489 61.663 62.300 -0.247 0.000 0.928 163 V CB 1.549 33.364 31.823 -0.013 0.000 0.986 163 V HN 0.399 nan 8.190 nan 0.000 0.462 164 H N 1.379 120.405 119.070 -0.074 0.000 2.953 164 H HA 0.382 4.920 4.556 -0.030 0.000 0.290 164 H C -0.406 174.646 175.328 -0.460 0.000 1.113 164 H CA -0.320 55.537 56.048 -0.317 0.000 1.454 164 H CB 1.212 30.778 29.762 -0.327 0.000 1.525 164 H HN 0.628 nan 8.280 nan 0.000 0.505 165 T N 4.277 118.675 114.554 -0.260 0.000 2.749 165 T HA 0.252 4.587 4.350 -0.024 0.000 0.287 165 T C -0.326 174.202 174.700 -0.287 0.000 0.970 165 T CA -0.467 61.537 62.100 -0.161 0.000 0.980 165 T CB 0.093 68.945 68.868 -0.027 0.000 0.924 165 T HN 0.215 nan 8.240 nan 0.000 0.456 166 F N 3.832 123.844 119.950 0.103 0.000 2.399 166 F HA 0.430 4.944 4.527 -0.021 0.000 0.334 166 F C -1.830 174.014 175.800 0.073 0.000 1.097 166 F CA -2.911 55.137 58.000 0.080 0.000 1.076 166 F CB 0.118 39.161 39.000 0.071 0.000 1.162 166 F HN 0.316 nan 8.300 nan 0.000 0.495 167 P HA 0.074 nan 4.420 nan 0.000 0.262 167 P C -0.591 176.815 177.300 0.176 0.000 1.182 167 P CA -0.117 63.076 63.100 0.154 0.000 0.761 167 P CB 0.319 32.098 31.700 0.132 0.000 0.795 168 A N 3.381 126.294 122.820 0.154 0.000 2.483 168 A HA 0.305 4.611 4.320 -0.024 0.000 0.238 168 A C -0.078 177.652 177.584 0.243 0.000 1.070 168 A CA 0.066 52.223 52.037 0.201 0.000 0.770 168 A CB 0.041 19.136 19.000 0.159 0.000 1.008 168 A HN 0.390 nan 8.150 nan 0.000 0.497 169 V N 3.229 123.293 119.914 0.251 0.000 2.540 169 V HA 0.328 4.434 4.120 -0.024 0.000 0.302 169 V C 0.013 176.186 176.094 0.132 0.000 1.035 169 V CA -0.506 61.910 62.300 0.192 0.000 0.873 169 V CB 1.517 33.402 31.823 0.103 0.000 0.992 169 V HN 0.814 nan 8.190 nan 0.000 0.428 170 L N 4.674 125.905 121.223 0.014 0.000 2.290 170 L HA 0.501 4.827 4.340 -0.024 0.000 0.284 170 L C -0.331 176.435 176.870 -0.174 0.000 1.078 170 L CA 0.118 54.769 54.840 -0.315 0.000 0.815 170 L CB 0.821 42.607 42.059 -0.455 0.000 1.162 170 L HN 0.703 nan 8.230 nan 0.000 0.435 171 Q N 3.186 122.874 119.800 -0.186 0.000 2.263 171 Q HA 0.186 4.511 4.340 -0.024 0.000 0.262 171 Q C -0.479 175.442 176.000 -0.132 0.000 0.984 171 Q CA -0.508 55.224 55.803 -0.118 0.000 0.813 171 Q CB 2.134 30.833 28.738 -0.066 0.000 1.299 171 Q HN 0.766 nan 8.270 nan 0.000 0.428 172 S N 2.935 118.562 115.700 -0.122 0.000 3.711 172 S HA -0.162 4.293 4.470 -0.024 0.000 0.374 172 S C -0.043 174.452 174.600 -0.175 0.000 0.969 172 S CA 1.186 59.313 58.200 -0.122 0.000 1.198 172 S CB -1.043 62.106 63.200 -0.086 0.000 0.903 172 S HN 0.965 nan 8.310 nan 0.000 0.493 173 D N -1.608 118.646 120.400 -0.242 0.000 3.079 173 D HA -0.209 4.417 4.640 -0.024 0.000 0.214 173 D C -0.103 175.964 176.300 -0.389 0.000 1.145 173 D CA 1.479 55.248 54.000 -0.385 0.000 0.958 173 D CB -0.955 39.618 40.800 -0.378 0.000 1.117 173 D HN 0.579 nan 8.370 nan 0.000 0.416 174 L N 0.073 121.135 121.223 -0.270 0.000 2.408 174 L HA 0.438 4.763 4.340 -0.024 0.000 0.268 174 L C -0.221 176.484 176.870 -0.275 0.000 0.986 174 L CA -0.964 53.767 54.840 -0.181 0.000 0.820 174 L CB 1.571 43.575 42.059 -0.092 0.000 1.303 174 L HN -0.215 nan 8.230 nan 0.000 0.411 175 Y N 0.567 120.689 120.300 -0.297 0.000 2.354 175 Y HA 0.486 5.022 4.550 -0.023 0.000 0.322 175 Y C 0.412 176.091 175.900 -0.368 0.000 1.253 175 Y CA -0.190 57.629 58.100 -0.468 0.000 1.272 175 Y CB 1.948 39.827 38.460 -0.967 0.000 1.255 175 Y HN 0.356 nan 8.280 nan 0.000 0.500 176 T N 3.989 118.594 114.554 0.086 0.000 2.937 176 T HA 0.511 4.846 4.350 -0.024 0.000 0.297 176 T C -1.560 173.285 174.700 0.242 0.000 0.991 176 T CA -0.598 61.607 62.100 0.174 0.000 0.990 176 T CB 0.729 69.662 68.868 0.109 0.000 0.991 176 T HN 0.521 nan 8.240 nan 0.000 0.440 177 L N 3.251 124.654 121.223 0.300 0.000 2.401 177 L HA 0.902 5.227 4.340 -0.024 0.000 0.266 177 L C -0.749 176.238 176.870 0.194 0.000 0.991 177 L CA -0.334 54.654 54.840 0.247 0.000 0.818 177 L CB 1.874 44.084 42.059 0.251 0.000 1.321 177 L HN 0.765 nan 8.230 nan 0.000 0.413 178 S N 1.880 117.716 115.700 0.227 0.000 2.564 178 S HA 0.807 5.263 4.470 -0.024 0.000 0.274 178 S C -0.973 173.865 174.600 0.396 0.000 1.124 178 S CA -0.700 57.645 58.200 0.240 0.000 0.869 178 S CB 1.840 65.143 63.200 0.172 0.000 1.105 178 S HN 0.677 nan 8.310 nan 0.000 0.472 179 S N 0.813 116.727 115.700 0.357 0.000 2.540 179 S HA 0.795 5.250 4.470 -0.024 0.000 0.275 179 S C -0.960 173.970 174.600 0.549 0.000 1.123 179 S CA -0.392 58.071 58.200 0.439 0.000 0.907 179 S CB 1.432 64.806 63.200 0.290 0.000 1.081 179 S HN 1.475 nan 8.310 nan 0.000 0.476 180 S N 2.492 118.490 115.700 0.496 0.000 2.536 180 S HA 0.843 5.298 4.470 -0.024 0.000 0.298 180 S C -0.976 173.642 174.600 0.031 0.000 1.083 180 S CA -0.703 57.678 58.200 0.302 0.000 0.995 180 S CB 1.588 64.967 63.200 0.298 0.000 1.058 180 S HN 0.979 nan 8.310 nan 0.000 0.488 181 V N 2.131 121.838 119.914 -0.346 0.000 2.709 181 V HA 0.711 4.816 4.120 -0.024 0.000 0.308 181 V C -0.929 174.917 176.094 -0.413 0.000 1.062 181 V CA -0.151 61.772 62.300 -0.627 0.000 0.901 181 V CB 2.182 33.114 31.823 -1.484 0.000 1.003 181 V HN 1.119 nan 8.190 nan 0.000 0.425 182 T N 6.635 121.016 114.554 -0.289 0.000 2.772 182 T HA 0.656 4.991 4.350 -0.024 0.000 0.288 182 T C -0.313 174.285 174.700 -0.171 0.000 0.994 182 T CA -0.205 61.784 62.100 -0.184 0.000 0.951 182 T CB 1.124 69.936 68.868 -0.093 0.000 0.933 182 T HN 1.034 nan 8.240 nan 0.000 0.447 183 V N 0.783 120.612 119.914 -0.141 0.000 3.164 183 V HA 0.900 5.005 4.120 -0.024 0.000 0.313 183 V C 0.247 176.327 176.094 -0.024 0.000 1.188 183 V CA -1.259 60.992 62.300 -0.082 0.000 1.058 183 V CB 1.435 33.215 31.823 -0.072 0.000 1.110 183 V HN 0.822 nan 8.190 nan 0.000 0.453 184 T N -1.563 112.994 114.554 0.005 0.000 2.913 184 T HA 0.318 4.653 4.350 -0.024 0.000 0.287 184 T C 0.972 175.711 174.700 0.064 0.000 1.008 184 T CA 0.328 62.444 62.100 0.025 0.000 1.067 184 T CB 1.095 69.974 68.868 0.017 0.000 0.996 184 T HN 0.818 nan 8.240 nan 0.000 0.513 185 S N 1.331 117.070 115.700 0.064 0.000 2.500 185 S HA -0.081 4.375 4.470 -0.024 0.000 0.239 185 S C 2.114 176.754 174.600 0.066 0.000 0.989 185 S CA 0.917 59.169 58.200 0.087 0.000 0.951 185 S CB -0.475 62.763 63.200 0.064 0.000 0.759 185 S HN 0.793 nan 8.310 nan 0.000 0.523 186 S N 1.269 116.998 115.700 0.047 0.000 2.414 186 S HA -0.066 4.390 4.470 -0.024 0.000 0.227 186 S C 2.252 176.875 174.600 0.037 0.000 1.022 186 S CA 1.250 59.468 58.200 0.029 0.000 0.958 186 S CB -0.447 62.765 63.200 0.020 0.000 0.797 186 S HN 0.818 nan 8.310 nan 0.000 0.493 187 T N -1.414 113.179 114.554 0.065 0.000 2.735 187 T HA -0.012 4.324 4.350 -0.024 0.000 0.256 187 T C 0.314 175.099 174.700 0.141 0.000 1.042 187 T CA 0.308 62.459 62.100 0.085 0.000 1.147 187 T CB -0.331 68.586 68.868 0.082 0.000 0.865 187 T HN 0.443 nan 8.240 nan 0.000 0.421 188 W N 3.440 124.729 121.300 -0.019 0.000 2.496 188 W HA 0.501 5.148 4.660 -0.022 0.000 0.327 188 W C -2.539 173.977 176.519 -0.006 0.000 1.086 188 W CA -2.587 54.751 57.345 -0.012 0.000 1.222 188 W CB 1.844 31.292 29.460 -0.021 0.000 1.304 188 W HN 0.015 nan 8.180 nan 0.000 0.547 189 P HA 0.059 nan 4.420 nan 0.000 0.256 189 P C 0.981 178.011 177.300 -0.450 0.000 1.384 189 P CA 0.453 62.863 63.100 -1.150 0.000 0.879 189 P CB 0.608 31.458 31.700 -1.416 0.000 1.403 190 S N 0.289 115.865 115.700 -0.205 0.000 2.369 190 S HA -0.196 4.259 4.470 -0.024 0.000 0.225 190 S C 0.985 175.547 174.600 -0.063 0.000 1.043 190 S CA 1.441 59.578 58.200 -0.105 0.000 1.074 190 S CB -0.685 62.488 63.200 -0.045 0.000 0.962 190 S HN 0.443 nan 8.310 nan 0.000 0.433 191 Q N 1.383 121.181 119.800 -0.004 0.000 2.266 191 Q HA 0.624 4.950 4.340 -0.024 0.000 0.261 191 Q C -0.485 175.581 176.000 0.110 0.000 0.985 191 Q CA -0.769 55.060 55.803 0.043 0.000 0.873 191 Q CB 0.996 29.767 28.738 0.056 0.000 1.306 191 Q HN 0.195 nan 8.270 nan 0.000 0.447 192 S N 2.177 117.944 115.700 0.113 0.000 2.549 192 S HA 0.503 4.959 4.470 -0.024 0.000 0.279 192 S C -0.059 174.678 174.600 0.228 0.000 1.321 192 S CA -0.692 57.617 58.200 0.180 0.000 1.054 192 S CB 0.240 63.515 63.200 0.125 0.000 0.899 192 S HN 0.573 nan 8.310 nan 0.000 0.497 193 I N 3.012 123.769 120.570 0.312 0.000 2.382 193 I HA 0.332 4.488 4.170 -0.024 0.000 0.286 193 I C 0.013 176.305 176.117 0.293 0.000 1.002 193 I CA -0.234 61.223 61.300 0.262 0.000 1.135 193 I CB 1.027 39.118 38.000 0.152 0.000 1.288 193 I HN 0.704 nan 8.210 nan 0.000 0.448 194 T N 4.868 119.589 114.554 0.279 0.000 2.823 194 T HA 0.248 4.584 4.350 -0.024 0.000 0.279 194 T C -0.340 174.443 174.700 0.138 0.000 0.998 194 T CA -0.334 61.883 62.100 0.195 0.000 0.994 194 T CB 1.752 70.687 68.868 0.111 0.000 0.960 194 T HN 0.701 nan 8.240 nan 0.000 0.448 195 c N 4.906 123.483 118.600 -0.039 0.000 2.285 195 c HA 0.542 5.098 4.570 -0.024 0.000 0.335 195 c C -0.157 173.765 174.090 -0.280 0.000 1.267 195 c CA -0.868 55.222 56.329 -0.399 0.000 1.762 195 c CB -1.724 40.507 42.510 -0.465 0.000 2.365 195 c HN 0.929 nan 8.230 nan 0.000 0.527 196 N N 4.129 122.637 118.700 -0.319 0.000 2.424 196 N HA 0.617 5.342 4.740 -0.024 0.000 0.271 196 N C -1.241 174.132 175.510 -0.229 0.000 0.985 196 N CA -0.531 52.395 53.050 -0.207 0.000 0.921 196 N CB 1.775 40.177 38.487 -0.142 0.000 1.149 196 N HN 0.468 nan 8.380 nan 0.000 0.492 197 V N 0.929 120.732 119.914 -0.186 0.000 2.540 197 V HA 0.854 4.960 4.120 -0.024 0.000 0.302 197 V C -0.522 175.490 176.094 -0.137 0.000 1.035 197 V CA -0.835 61.353 62.300 -0.187 0.000 0.873 197 V CB 1.529 33.224 31.823 -0.214 0.000 0.992 197 V HN 0.790 nan 8.190 nan 0.000 0.428 198 A N 2.678 125.423 122.820 -0.125 0.000 2.359 198 A HA 0.686 4.992 4.320 -0.024 0.000 0.303 198 A C -0.877 176.686 177.584 -0.036 0.000 1.066 198 A CA -0.472 51.520 52.037 -0.074 0.000 0.730 198 A CB 0.950 19.909 19.000 -0.068 0.000 1.211 198 A HN 0.993 nan 8.150 nan 0.000 0.439 199 H N 5.700 124.687 119.070 -0.137 0.000 2.736 199 H HA 0.258 4.799 4.556 -0.025 0.000 0.271 199 H C -1.952 173.333 175.328 -0.072 0.000 1.184 199 H CA -2.082 53.887 56.048 -0.131 0.000 1.378 199 H CB 1.588 31.266 29.762 -0.140 0.000 1.428 199 H HN 0.478 nan 8.280 nan 0.000 0.500 200 P HA -0.217 nan 4.420 nan 0.000 0.216 200 P C 1.443 178.573 177.300 -0.284 0.000 1.153 200 P CA 1.603 64.586 63.100 -0.194 0.000 0.858 200 P CB 0.223 31.839 31.700 -0.139 0.000 0.789 201 A N 0.769 123.286 122.820 -0.506 0.000 1.927 201 A HA -0.200 4.106 4.320 -0.024 0.000 0.220 201 A C 2.204 179.624 177.584 -0.273 0.000 1.185 201 A CA 2.831 54.619 52.037 -0.415 0.000 0.639 201 A CB -1.399 17.297 19.000 -0.506 0.000 0.820 201 A HN 0.456 nan 8.150 nan 0.000 0.451 202 S N -2.632 112.880 115.700 -0.313 0.000 2.593 202 S HA 0.344 4.800 4.470 -0.024 0.000 0.236 202 S C 0.461 175.045 174.600 -0.027 0.000 0.991 202 S CA 0.695 58.868 58.200 -0.045 0.000 0.963 202 S CB -0.146 63.142 63.200 0.147 0.000 0.865 202 S HN 0.803 nan 8.310 nan 0.000 0.488 203 S N 1.186 116.840 115.700 -0.077 0.000 3.614 203 S HA -0.133 4.323 4.470 -0.024 0.000 0.360 203 S C 0.046 174.638 174.600 -0.013 0.000 1.023 203 S CA 0.952 59.126 58.200 -0.043 0.000 1.114 203 S CB -2.244 60.938 63.200 -0.029 0.000 0.907 203 S HN 0.767 nan 8.310 nan 0.000 0.470 204 T N 1.758 116.318 114.554 0.009 0.000 2.767 204 T HA 0.563 4.899 4.350 -0.024 0.000 0.284 204 T C -0.033 174.663 174.700 -0.007 0.000 0.973 204 T CA -0.512 61.601 62.100 0.021 0.000 0.996 204 T CB 1.387 70.294 68.868 0.065 0.000 0.927 204 T HN 0.241 nan 8.240 nan 0.000 0.456 205 K N 2.831 123.218 120.400 -0.022 0.000 2.613 205 K HA 0.638 4.943 4.320 -0.024 0.000 0.248 205 K C -1.678 174.896 176.600 -0.043 0.000 0.959 205 K CA -0.756 55.508 56.287 -0.038 0.000 0.855 205 K CB 1.322 33.802 32.500 -0.033 0.000 1.143 205 K HN 0.418 nan 8.250 nan 0.000 0.437 206 V N 2.785 122.662 119.914 -0.063 0.000 2.841 206 V HA 0.624 4.730 4.120 -0.024 0.000 0.310 206 V C -1.852 174.196 176.094 -0.076 0.000 1.090 206 V CA -0.532 61.730 62.300 -0.064 0.000 0.930 206 V CB 2.190 33.969 31.823 -0.074 0.000 1.014 206 V HN 0.867 nan 8.190 nan 0.000 0.425 207 D N 5.456 125.823 120.400 -0.055 0.000 2.344 207 D HA 0.528 5.153 4.640 -0.024 0.000 0.239 207 D C -0.871 175.409 176.300 -0.033 0.000 1.064 207 D CA -0.465 53.504 54.000 -0.052 0.000 0.829 207 D CB 1.470 42.254 40.800 -0.027 0.000 1.129 207 D HN 0.301 nan 8.370 nan 0.000 0.506 208 K N 2.084 122.460 120.400 -0.041 0.000 2.339 208 K HA 0.300 4.605 4.320 -0.024 0.000 0.264 208 K C -0.469 176.162 176.600 0.052 0.000 0.986 208 K CA -0.667 55.620 56.287 -0.001 0.000 0.866 208 K CB 1.843 34.332 32.500 -0.018 0.000 1.103 208 K HN 0.322 nan 8.250 nan 0.000 0.441 209 K N 3.832 124.282 120.400 0.084 0.000 2.297 209 K HA 0.217 4.523 4.320 -0.024 0.000 0.286 209 K C 0.059 176.768 176.600 0.181 0.000 1.053 209 K CA -0.555 55.812 56.287 0.135 0.000 0.940 209 K CB 0.568 33.138 32.500 0.118 0.000 1.019 209 K HN 0.383 nan 8.250 nan 0.000 0.475 210 I N 5.530 126.249 120.570 0.247 0.000 2.278 210 I HA 0.058 4.213 4.170 -0.024 0.000 0.300 210 I C 0.302 176.699 176.117 0.466 0.000 1.174 210 I CA 0.237 61.707 61.300 0.283 0.000 1.347 210 I CB -0.342 37.756 38.000 0.164 0.000 1.473 210 I HN 0.543 nan 8.210 nan 0.000 0.595 211 E N 6.665 127.067 120.200 0.338 0.000 2.301 211 E HA 0.393 4.729 4.350 -0.024 0.000 0.275 211 E C -1.884 174.935 176.600 0.366 0.000 1.030 211 E CA -1.484 55.095 56.400 0.298 0.000 0.852 211 E CB 0.927 30.724 29.700 0.162 0.000 1.060 211 E HN 0.298 nan 8.360 nan 0.000 0.401 212 P HA 0.000 nan 4.420 nan 0.000 0.216 212 P CA 0.000 63.230 63.100 0.217 0.000 0.800 212 P CB 0.000 31.626 31.700 -0.123 0.000 0.726