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_E 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 -0.084 0.000 1.382 1 E CA 0.000 56.381 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 1.729 122.794 121.223 -0.262 0.000 2.416 2 L HA 0.370 4.709 4.340 -0.002 0.000 0.272 2 L C 0.303 177.065 176.870 -0.180 0.000 1.161 2 L CA 0.370 54.974 54.840 -0.394 0.000 0.845 2 L CB 0.754 42.065 42.059 -1.247 0.000 1.119 2 L HN 0.368 nan 8.230 nan 0.000 0.464 3 Q N 3.422 123.205 119.800 -0.028 0.000 2.377 3 Q HA 0.547 4.886 4.340 -0.002 0.000 0.279 3 Q C -1.150 174.906 176.000 0.092 0.000 1.049 3 Q CA -0.682 55.157 55.803 0.061 0.000 0.825 3 Q CB 3.109 31.879 28.738 0.053 0.000 1.401 3 Q HN 0.547 nan 8.270 nan 0.000 0.404 4 L N 2.417 123.709 121.223 0.115 0.000 2.529 4 L HA 0.330 4.669 4.340 -0.002 0.000 0.246 4 L C -0.454 176.471 176.870 0.091 0.000 1.394 4 L CA -0.542 54.358 54.840 0.100 0.000 0.906 4 L CB 1.504 43.627 42.059 0.106 0.000 1.170 4 L HN 0.365 nan 8.230 nan 0.000 0.501 5 V N 1.516 121.470 119.914 0.067 0.000 2.637 5 V HA 0.255 4.374 4.120 -0.002 0.000 0.296 5 V C 0.094 176.224 176.094 0.060 0.000 1.046 5 V CA 0.196 62.536 62.300 0.066 0.000 1.066 5 V CB 1.384 33.236 31.823 0.048 0.000 0.968 5 V HN 0.692 nan 8.190 nan 0.000 0.483 6 Q N 3.904 123.750 119.800 0.077 0.000 2.286 6 Q HA 0.539 4.878 4.340 -0.002 0.000 0.250 6 Q C 0.172 176.220 176.000 0.081 0.000 1.021 6 Q CA -0.469 55.390 55.803 0.093 0.000 0.930 6 Q CB 1.618 30.430 28.738 0.123 0.000 1.266 6 Q HN 0.977 nan 8.270 nan 0.000 0.491 7 S N -0.714 115.046 115.700 0.099 0.000 2.634 7 S HA 0.470 4.939 4.470 -0.002 0.000 0.261 7 S C 0.515 175.149 174.600 0.057 0.000 1.271 7 S CA -0.484 57.764 58.200 0.080 0.000 0.985 7 S CB 0.458 63.716 63.200 0.098 0.000 0.968 7 S HN 0.694 nan 8.310 nan 0.000 0.568 8 G N 0.406 109.230 108.800 0.040 0.000 2.611 8 G HA2 0.479 4.438 3.960 -0.002 0.000 0.273 8 G HA3 0.479 4.438 3.960 -0.002 0.000 0.273 8 G C -2.465 172.446 174.900 0.018 0.000 1.305 8 G CA -1.484 43.630 45.100 0.023 0.000 1.010 8 G HN 0.678 nan 8.290 nan 0.000 0.509 9 P HA 0.120 nan 4.420 nan 0.000 0.268 9 P C -0.951 176.348 177.300 -0.002 0.000 1.208 9 P CA 0.208 63.309 63.100 0.001 0.000 0.777 9 P CB 0.844 32.536 31.700 -0.014 0.000 0.875 10 Q N 0.858 120.659 119.800 0.002 0.000 2.359 10 Q HA 0.607 4.946 4.340 -0.002 0.000 0.274 10 Q C -1.096 174.901 176.000 -0.005 0.000 1.074 10 Q CA -0.808 54.992 55.803 -0.005 0.000 0.810 10 Q CB 2.671 31.405 28.738 -0.006 0.000 1.342 10 Q HN 0.376 nan 8.270 nan 0.000 0.427 11 L N 1.736 122.952 121.223 -0.011 0.000 2.541 11 L HA 0.555 4.894 4.340 -0.002 0.000 0.266 11 L C -1.694 175.178 176.870 0.002 0.000 0.966 11 L CA -0.114 54.722 54.840 -0.007 0.000 0.871 11 L CB 1.166 43.209 42.059 -0.027 0.000 1.232 11 L HN 0.367 nan 8.230 nan 0.000 0.408 12 K N 3.262 123.670 120.400 0.014 0.000 2.480 12 K HA 0.561 4.879 4.320 -0.002 0.000 0.258 12 K C -0.916 175.706 176.600 0.036 0.000 0.990 12 K CA -1.048 55.248 56.287 0.015 0.000 0.857 12 K CB 2.125 34.622 32.500 -0.006 0.000 1.384 12 K HN 0.409 nan 8.250 nan 0.000 0.446 13 K N 1.250 121.670 120.400 0.033 0.000 2.107 13 K HA 0.319 4.638 4.320 -0.002 0.000 0.251 13 K C -2.370 174.247 176.600 0.028 0.000 1.012 13 K CA -1.567 54.746 56.287 0.044 0.000 0.920 13 K CB 0.042 32.564 32.500 0.037 0.000 1.033 13 K HN 0.227 nan 8.250 nan 0.000 0.478 14 P HA 0.025 nan 4.420 nan 0.000 0.269 14 P C 0.317 177.616 177.300 -0.002 0.000 1.215 14 P CA 0.541 63.653 63.100 0.019 0.000 0.780 14 P CB 0.617 32.333 31.700 0.027 0.000 0.898 15 G N 0.300 109.090 108.800 -0.018 0.000 2.245 15 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.264 15 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.264 15 G C 0.272 175.146 174.900 -0.043 0.000 0.985 15 G CA 0.281 45.361 45.100 -0.032 0.000 0.625 15 G HN 0.640 nan 8.290 nan 0.000 0.536 16 E N 1.244 121.422 120.200 -0.037 0.000 2.319 16 E HA 0.561 4.909 4.350 -0.002 0.000 0.268 16 E C 1.289 177.848 176.600 -0.068 0.000 1.050 16 E CA 0.125 56.498 56.400 -0.044 0.000 0.878 16 E CB 0.663 30.346 29.700 -0.028 0.000 1.066 16 E HN 0.409 nan 8.360 nan 0.000 0.406 17 T N -0.449 114.059 114.554 -0.078 0.000 2.867 17 T HA 0.582 4.931 4.350 -0.002 0.000 0.286 17 T C -0.184 174.458 174.700 -0.097 0.000 1.022 17 T CA -0.712 61.325 62.100 -0.104 0.000 0.933 17 T CB 1.421 70.225 68.868 -0.108 0.000 1.280 17 T HN 0.332 nan 8.240 nan 0.000 0.566 18 V N -0.630 119.215 119.914 -0.116 0.000 3.106 18 V HA 0.638 4.757 4.120 -0.002 0.000 0.280 18 V C -1.820 174.206 176.094 -0.113 0.000 1.525 18 V CA -0.973 61.264 62.300 -0.105 0.000 0.999 18 V CB 2.264 34.021 31.823 -0.110 0.000 1.186 18 V HN 1.184 nan 8.190 nan 0.000 0.448 19 R N 4.797 125.249 120.500 -0.081 0.000 2.476 19 R HA 0.745 5.084 4.340 -0.002 0.000 0.305 19 R C -1.412 174.894 176.300 0.009 0.000 0.965 19 R CA -0.542 55.524 56.100 -0.055 0.000 0.867 19 R CB 1.671 31.926 30.300 -0.076 0.000 1.176 19 R HN 0.754 nan 8.270 nan 0.000 0.447 20 I N 3.414 123.999 120.570 0.025 0.000 2.378 20 I HA 0.255 4.424 4.170 -0.002 0.000 0.291 20 I C 0.225 176.509 176.117 0.278 0.000 0.992 20 I CA -0.476 60.883 61.300 0.098 0.000 1.154 20 I CB 1.961 39.966 38.000 0.008 0.000 1.315 20 I HN 0.652 nan 8.210 nan 0.000 0.448 21 S N 5.104 120.993 115.700 0.314 0.000 2.687 21 S HA 0.647 5.116 4.470 -0.002 0.000 0.283 21 S C -0.595 174.117 174.600 0.187 0.000 1.170 21 S CA -0.631 57.730 58.200 0.269 0.000 1.008 21 S CB 2.001 65.375 63.200 0.290 0.000 1.026 21 S HN 0.786 nan 8.310 nan 0.000 0.541 22 c N 3.086 121.695 118.600 0.016 0.000 2.789 22 c HA 0.593 5.162 4.570 -0.002 0.000 0.367 22 c C -1.079 172.948 174.090 -0.106 0.000 1.062 22 c CA -0.653 55.678 56.329 0.002 0.000 1.297 22 c CB -0.144 42.349 42.510 -0.029 0.000 1.794 22 c HN 1.124 nan 8.230 nan 0.000 0.474 23 K N 4.830 125.184 120.400 -0.077 0.000 2.213 23 K HA 0.807 5.125 4.320 -0.002 0.000 0.270 23 K C -0.312 176.247 176.600 -0.068 0.000 1.002 23 K CA -0.204 56.008 56.287 -0.125 0.000 0.868 23 K CB 1.730 34.167 32.500 -0.106 0.000 1.093 23 K HN 0.730 nan 8.250 nan 0.000 0.454 24 A N 2.401 125.166 122.820 -0.091 0.000 2.301 24 A HA 0.551 4.869 4.320 -0.002 0.000 0.312 24 A C -0.447 177.066 177.584 -0.118 0.000 1.182 24 A CA -0.580 51.453 52.037 -0.005 0.000 0.826 24 A CB 0.667 19.746 19.000 0.131 0.000 1.134 24 A HN 0.904 nan 8.150 nan 0.000 0.501 25 S N 0.484 116.158 115.700 -0.045 0.000 2.564 25 S HA 0.784 5.252 4.470 -0.002 0.000 0.274 25 S C 0.437 175.042 174.600 0.007 0.000 1.124 25 S CA 0.118 58.274 58.200 -0.074 0.000 0.869 25 S CB 1.398 64.572 63.200 -0.044 0.000 1.105 25 S HN 2.567 nan 8.310 nan 0.000 0.472 26 G N 0.142 108.933 108.800 -0.015 0.000 2.232 26 G HA2 -0.114 3.844 3.960 -0.002 0.000 0.226 26 G HA3 -0.114 3.844 3.960 -0.002 0.000 0.226 26 G C -0.280 174.681 174.900 0.103 0.000 0.996 26 G CA 0.568 45.688 45.100 0.034 0.000 0.626 26 G HN 2.001 nan 8.290 nan 0.000 0.509 27 Y N -1.008 119.238 120.300 -0.090 0.000 2.644 27 Y HA 0.777 5.325 4.550 -0.002 0.000 0.338 27 Y C 0.003 175.902 175.900 -0.002 0.000 1.119 27 Y CA -1.021 57.034 58.100 -0.075 0.000 1.060 27 Y CB 0.415 38.787 38.460 -0.147 0.000 1.294 27 Y HN 0.082 nan 8.280 nan 0.000 0.472 28 T N 3.685 118.246 114.554 0.011 0.000 2.751 28 T HA 0.033 4.382 4.350 -0.002 0.000 0.290 28 T C 0.659 175.315 174.700 -0.074 0.000 0.919 28 T CA 0.080 62.166 62.100 -0.022 0.000 1.136 28 T CB -0.345 68.569 68.868 0.077 0.000 0.875 28 T HN 0.641 nan 8.240 nan 0.000 0.532 29 F N 4.146 123.888 119.950 -0.346 0.000 2.115 29 F HA -0.228 4.299 4.527 -0.001 0.000 0.300 29 F C 2.506 178.302 175.800 -0.008 0.000 1.092 29 F CA 2.150 59.971 58.000 -0.298 0.000 1.245 29 F CB -0.626 38.242 39.000 -0.220 0.000 0.995 29 F HN 0.610 nan 8.300 nan 0.000 0.481 30 T N -3.783 110.760 114.554 -0.019 0.000 3.215 30 T HA -0.003 4.346 4.350 -0.002 0.000 0.254 30 T C 1.287 176.027 174.700 0.066 0.000 1.149 30 T CA 0.994 63.074 62.100 -0.033 0.000 1.042 30 T CB -0.793 68.138 68.868 0.105 0.000 0.966 30 T HN 0.261 nan 8.240 nan 0.000 0.534 31 T N 1.139 115.775 114.554 0.136 0.000 3.107 31 T HA 0.632 4.981 4.350 -0.002 0.000 0.249 31 T C 0.607 175.505 174.700 0.329 0.000 1.096 31 T CA 0.169 62.417 62.100 0.246 0.000 1.012 31 T CB 0.060 69.120 68.868 0.320 0.000 0.977 31 T HN 0.689 nan 8.240 nan 0.000 0.527 32 A N 0.337 123.298 122.820 0.236 0.000 2.587 32 A HA 0.794 5.113 4.320 -0.002 0.000 0.293 32 A C 0.010 177.661 177.584 0.111 0.000 1.087 32 A CA -0.654 51.527 52.037 0.240 0.000 0.692 32 A CB 0.984 20.129 19.000 0.242 0.000 1.291 32 A HN 0.247 nan 8.150 nan 0.000 0.407 33 G N -0.490 108.410 108.800 0.166 0.000 2.477 33 G HA2 0.554 4.513 3.960 -0.002 0.000 0.304 33 G HA3 0.554 4.513 3.960 -0.002 0.000 0.304 33 G C -1.010 173.955 174.900 0.108 0.000 1.175 33 G CA -0.317 44.950 45.100 0.277 0.000 0.907 33 G HN 0.481 nan 8.290 nan 0.000 0.509 34 I N 0.285 120.888 120.570 0.055 0.000 2.378 34 I HA 0.271 4.440 4.170 -0.002 0.000 0.291 34 I C 0.247 176.205 176.117 -0.265 0.000 0.992 34 I CA -0.285 60.910 61.300 -0.174 0.000 1.154 34 I CB 1.868 39.714 38.000 -0.258 0.000 1.315 34 I HN 0.444 nan 8.210 nan 0.000 0.448 35 Q N 4.612 124.201 119.800 -0.350 0.000 2.226 35 Q HA 0.475 4.814 4.340 -0.002 0.000 0.256 35 Q C -1.586 174.038 176.000 -0.627 0.000 0.962 35 Q CA -0.649 54.985 55.803 -0.282 0.000 0.887 35 Q CB 1.994 30.725 28.738 -0.012 0.000 1.282 35 Q HN 0.498 nan 8.270 nan 0.000 0.449 36 W N 0.883 121.958 121.300 -0.374 0.000 2.587 36 W HA 0.546 5.204 4.660 -0.002 0.000 0.324 36 W C -1.011 175.362 176.519 -0.244 0.000 1.040 36 W CA -0.583 56.600 57.345 -0.269 0.000 1.222 36 W CB 1.515 30.821 29.460 -0.257 0.000 1.381 36 W HN 0.227 nan 8.180 nan 0.000 0.483 37 V N 3.099 123.123 119.914 0.184 0.000 2.540 37 V HA 0.307 4.425 4.120 -0.002 0.000 0.302 37 V C -0.294 175.917 176.094 0.194 0.000 1.035 37 V CA -1.143 61.257 62.300 0.167 0.000 0.873 37 V CB 1.594 33.568 31.823 0.252 0.000 0.992 37 V HN 0.529 nan 8.190 nan 0.000 0.428 38 Q N 4.793 124.597 119.800 0.007 0.000 2.274 38 Q HA 0.550 4.888 4.340 -0.002 0.000 0.256 38 Q C -0.319 175.684 176.000 0.005 0.000 0.927 38 Q CA -0.631 55.071 55.803 -0.169 0.000 0.939 38 Q CB 1.146 29.786 28.738 -0.164 0.000 1.201 38 Q HN 0.725 nan 8.270 nan 0.000 0.426 39 R N 5.438 125.922 120.500 -0.026 0.000 2.371 39 R HA 0.365 4.704 4.340 -0.002 0.000 0.312 39 R C -0.880 175.440 176.300 0.034 0.000 0.980 39 R CA -0.483 55.676 56.100 0.098 0.000 0.867 39 R CB 0.631 31.098 30.300 0.279 0.000 1.163 39 R HN 0.712 nan 8.270 nan 0.000 0.492 40 L N 5.905 127.162 121.223 0.057 0.000 2.473 40 L HA 0.122 4.461 4.340 -0.002 0.000 0.265 40 L C -1.198 175.715 176.870 0.072 0.000 1.243 40 L CA -1.522 53.357 54.840 0.066 0.000 0.822 40 L CB 0.162 42.270 42.059 0.082 0.000 1.101 40 L HN 0.538 nan 8.230 nan 0.000 0.507 41 P HA -0.207 nan 4.420 nan 0.000 0.210 41 P C 0.903 178.247 177.300 0.073 0.000 1.151 41 P CA 1.884 65.033 63.100 0.080 0.000 0.949 41 P CB 0.136 31.891 31.700 0.092 0.000 0.786 42 G N -3.714 105.129 108.800 0.071 0.000 3.104 42 G HA2 0.042 4.000 3.960 -0.002 0.000 0.237 42 G HA3 0.042 4.000 3.960 -0.002 0.000 0.237 42 G C 0.983 175.917 174.900 0.056 0.000 1.035 42 G CA -0.082 45.055 45.100 0.062 0.000 0.844 42 G HN 0.078 nan 8.290 nan 0.000 0.531 43 K N 1.384 121.820 120.400 0.060 0.000 2.916 43 K HA 0.250 4.569 4.320 -0.002 0.000 0.183 43 K C 0.286 176.918 176.600 0.054 0.000 1.138 43 K CA 0.461 56.782 56.287 0.056 0.000 1.346 43 K CB -0.499 32.038 32.500 0.061 0.000 1.866 43 K HN 0.320 nan 8.250 nan 0.000 0.503 44 D N -0.604 119.833 120.400 0.062 0.000 2.592 44 D HA 0.453 5.091 4.640 -0.002 0.000 0.259 44 D C -0.113 176.238 176.300 0.085 0.000 1.144 44 D CA -0.666 53.372 54.000 0.064 0.000 1.080 44 D CB 0.387 41.226 40.800 0.064 0.000 1.225 44 D HN 0.067 nan 8.370 nan 0.000 0.619 45 L N -1.040 120.240 121.223 0.095 0.000 2.387 45 L HA 0.575 4.914 4.340 -0.002 0.000 0.266 45 L C -0.018 176.950 176.870 0.164 0.000 1.059 45 L CA -0.763 54.155 54.840 0.130 0.000 0.801 45 L CB 0.850 42.990 42.059 0.135 0.000 1.223 45 L HN 0.236 nan 8.230 nan 0.000 0.456 46 K N 0.673 121.188 120.400 0.191 0.000 2.565 46 K HA 0.192 4.510 4.320 -0.002 0.000 0.251 46 K C -1.913 174.811 176.600 0.207 0.000 0.956 46 K CA -0.571 55.866 56.287 0.250 0.000 0.809 46 K CB 2.034 34.734 32.500 0.333 0.000 1.267 46 K HN 0.420 nan 8.250 nan 0.000 0.438 47 W N 5.905 127.251 121.300 0.077 0.000 2.388 47 W HA 0.238 4.897 4.660 -0.001 0.000 0.308 47 W C 0.298 176.746 176.519 -0.118 0.000 1.263 47 W CA -0.246 57.106 57.345 0.012 0.000 1.286 47 W CB 0.353 29.855 29.460 0.070 0.000 1.294 47 W HN 0.666 nan 8.180 nan 0.000 0.493 48 I N 4.723 124.784 120.570 -0.848 0.000 2.339 48 I HA 0.214 4.383 4.170 -0.002 0.000 0.245 48 I C 1.506 177.134 176.117 -0.815 0.000 1.096 48 I CA 1.260 61.904 61.300 -1.093 0.000 1.408 48 I CB -0.523 36.990 38.000 -0.812 0.000 1.092 48 I HN 0.587 nan 8.210 nan 0.000 0.423 49 G N -0.465 107.557 108.800 -1.297 0.000 2.327 49 G HA2 0.211 4.169 3.960 -0.002 0.000 0.291 49 G HA3 0.211 4.169 3.960 -0.002 0.000 0.291 49 G C -2.278 172.380 174.900 -0.404 0.000 1.290 49 G CA -0.345 44.077 45.100 -1.130 0.000 0.857 49 G HN 0.219 nan 8.290 nan 0.000 0.520 50 W N -0.521 120.735 121.300 -0.073 0.000 3.042 50 W HA 0.853 5.512 4.660 -0.002 0.000 0.342 50 W C -1.363 175.125 176.519 -0.052 0.000 1.240 50 W CA -0.932 56.336 57.345 -0.128 0.000 1.166 50 W CB 0.896 30.455 29.460 0.165 0.000 1.469 50 W HN 0.929 nan 8.180 nan 0.000 0.579 51 I N 0.265 120.720 120.570 -0.193 0.000 4.133 51 I HA 0.530 4.699 4.170 -0.002 0.000 0.249 51 I C 0.696 176.631 176.117 -0.304 0.000 1.015 51 I CA 0.067 61.138 61.300 -0.381 0.000 1.470 51 I CB 1.652 39.614 38.000 -0.063 0.000 1.230 51 I HN 0.614 nan 8.210 nan 0.000 0.396 52 T N -3.411 111.140 114.554 -0.006 0.000 3.147 52 T HA 0.118 4.467 4.350 -0.002 0.000 0.275 52 T C 0.997 175.694 174.700 -0.006 0.000 0.879 52 T CA 0.291 62.330 62.100 -0.102 0.000 0.863 52 T CB -0.389 68.191 68.868 -0.480 0.000 1.236 52 T HN 0.727 nan 8.240 nan 0.000 0.582 53 H N 2.659 121.714 119.070 -0.025 0.000 2.355 53 H HA 0.174 4.729 4.556 -0.002 0.000 0.303 53 H C 2.234 177.570 175.328 0.012 0.000 1.061 53 H CA 2.212 58.262 56.048 0.003 0.000 1.368 53 H CB 0.267 30.035 29.762 0.010 0.000 1.412 53 H HN 0.405 nan 8.280 nan 0.000 0.523 54 S N -2.054 113.672 115.700 0.044 0.000 2.433 54 S HA 0.304 4.773 4.470 -0.002 0.000 0.216 54 S C 1.902 176.489 174.600 -0.022 0.000 1.031 54 S CA 0.344 58.534 58.200 -0.016 0.000 0.931 54 S CB 0.243 63.479 63.200 0.060 0.000 0.875 54 S HN 0.721 nan 8.310 nan 0.000 0.553 55 G N 0.608 109.399 108.800 -0.015 0.000 2.260 55 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.179 55 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.179 55 G C 0.099 174.978 174.900 -0.035 0.000 1.002 55 G CA -0.171 44.927 45.100 -0.005 0.000 0.677 55 G HN 1.168 nan 8.290 nan 0.000 0.486 56 V N 2.861 122.732 119.914 -0.072 0.000 2.540 56 V HA 0.564 4.683 4.120 -0.002 0.000 0.297 56 V C -1.788 174.166 176.094 -0.234 0.000 1.024 56 V CA -0.786 61.452 62.300 -0.104 0.000 1.105 56 V CB 0.994 32.767 31.823 -0.082 0.000 0.938 56 V HN 0.186 nan 8.190 nan 0.000 0.482 57 P HA 0.449 nan 4.420 nan 0.000 0.283 57 P C -1.530 175.499 177.300 -0.452 0.000 1.271 57 P CA -0.560 62.330 63.100 -0.349 0.000 0.841 57 P CB 0.841 32.340 31.700 -0.335 0.000 1.122 58 Q N 1.382 120.852 119.800 -0.549 0.000 2.414 58 Q HA 0.319 4.658 4.340 -0.002 0.000 0.256 58 Q C -1.140 174.762 176.000 -0.163 0.000 0.974 58 Q CA -0.302 55.352 55.803 -0.248 0.000 0.723 58 Q CB 1.168 29.864 28.738 -0.069 0.000 1.281 58 Q HN 0.482 nan 8.270 nan 0.000 0.470 59 Y N 0.038 120.384 120.300 0.077 0.000 2.432 59 Y HA 0.689 5.238 4.550 -0.002 0.000 0.322 59 Y C 0.629 176.627 175.900 0.163 0.000 1.246 59 Y CA -0.950 57.155 58.100 0.010 0.000 1.268 59 Y CB 1.057 39.446 38.460 -0.117 0.000 1.276 59 Y HN 0.536 nan 8.280 nan 0.000 0.499 60 A N 0.742 123.778 122.820 0.360 0.000 2.303 60 A HA 0.225 4.544 4.320 -0.002 0.000 0.317 60 A C 0.835 178.623 177.584 0.340 0.000 1.149 60 A CA -0.512 51.782 52.037 0.428 0.000 0.822 60 A CB 0.272 19.603 19.000 0.551 0.000 1.131 60 A HN 0.952 nan 8.150 nan 0.000 0.493 61 D N 0.892 121.442 120.400 0.252 0.000 2.137 61 D HA -0.180 4.459 4.640 -0.002 0.000 0.189 61 D C 0.348 176.707 176.300 0.098 0.000 0.998 61 D CA 2.101 56.194 54.000 0.154 0.000 0.839 61 D CB 0.007 40.877 40.800 0.117 0.000 0.962 61 D HN 0.654 nan 8.370 nan 0.000 0.446 62 D N -1.086 119.336 120.400 0.036 0.000 2.411 62 D HA -0.101 4.538 4.640 -0.002 0.000 0.226 62 D C 0.966 177.035 176.300 -0.386 0.000 0.988 62 D CA 0.508 54.403 54.000 -0.175 0.000 0.938 62 D CB -0.190 40.447 40.800 -0.272 0.000 0.883 62 D HN 0.305 nan 8.370 nan 0.000 0.525 63 F N -0.299 119.705 119.950 0.091 0.000 2.819 63 F HA 0.185 4.711 4.527 -0.002 0.000 0.325 63 F C 1.078 176.959 175.800 0.135 0.000 1.041 63 F CA -0.583 57.480 58.000 0.105 0.000 1.184 63 F CB 0.274 39.173 39.000 -0.169 0.000 1.019 63 F HN -0.346 nan 8.300 nan 0.000 0.590 64 K N 0.607 121.113 120.400 0.176 0.000 2.485 64 K HA 0.325 4.644 4.320 -0.002 0.000 0.277 64 K C 1.266 177.814 176.600 -0.087 0.000 0.990 64 K CA 1.359 57.615 56.287 -0.051 0.000 0.994 64 K CB 0.237 32.749 32.500 0.019 0.000 0.906 64 K HN 0.375 nan 8.250 nan 0.000 0.488 65 G N 3.751 112.405 108.800 -0.243 0.000 3.757 65 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.215 65 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.215 65 G C 1.043 175.829 174.900 -0.190 0.000 1.411 65 G CA 0.289 45.280 45.100 -0.181 0.000 0.896 65 G HN 0.680 nan 8.290 nan 0.000 0.581 66 R N 0.016 120.432 120.500 -0.141 0.000 2.119 66 R HA 0.261 4.600 4.340 -0.002 0.000 0.222 66 R C 0.680 176.721 176.300 -0.431 0.000 1.088 66 R CA 0.805 56.742 56.100 -0.272 0.000 0.984 66 R CB -0.073 30.048 30.300 -0.298 0.000 0.884 66 R HN 0.381 nan 8.270 nan 0.000 0.447 67 F N 0.228 120.068 119.950 -0.184 0.000 2.432 67 F HA 0.547 5.072 4.527 -0.002 0.000 0.329 67 F C 0.282 175.797 175.800 -0.475 0.000 1.076 67 F CA -0.893 56.975 58.000 -0.221 0.000 1.018 67 F CB 1.549 40.507 39.000 -0.070 0.000 1.201 67 F HN -0.077 nan 8.300 nan 0.000 0.489 68 A N 2.025 124.741 122.820 -0.173 0.000 2.547 68 A HA 0.766 5.084 4.320 -0.002 0.000 0.297 68 A C -1.857 175.789 177.584 0.104 0.000 1.056 68 A CA -0.607 51.306 52.037 -0.206 0.000 0.688 68 A CB 0.787 19.692 19.000 -0.160 0.000 1.282 68 A HN 0.425 nan 8.150 nan 0.000 0.400 69 F N 1.353 121.500 119.950 0.328 0.000 2.425 69 F HA 0.819 5.345 4.527 -0.002 0.000 0.331 69 F C 0.991 176.912 175.800 0.202 0.000 1.085 69 F CA -0.764 57.356 58.000 0.200 0.000 1.028 69 F CB 1.975 41.082 39.000 0.179 0.000 1.177 69 F HN 0.797 nan 8.300 nan 0.000 0.487 70 S N 2.836 118.808 115.700 0.454 0.000 2.656 70 S HA 0.956 5.425 4.470 -0.002 0.000 0.273 70 S C -1.170 173.705 174.600 0.458 0.000 1.168 70 S CA -0.897 57.531 58.200 0.379 0.000 0.817 70 S CB 2.325 65.707 63.200 0.303 0.000 1.146 70 S HN 0.939 nan 8.310 nan 0.000 0.475 71 L N -2.235 119.239 121.223 0.419 0.000 2.933 71 L HA 0.833 5.172 4.340 -0.002 0.000 0.271 71 L C -1.344 175.725 176.870 0.332 0.000 1.071 71 L CA -0.927 54.133 54.840 0.367 0.000 0.938 71 L CB 1.798 44.054 42.059 0.327 0.000 1.534 71 L HN 0.931 nan 8.230 nan 0.000 0.396 72 E N -0.173 120.147 120.200 0.201 0.000 3.352 72 E HA 0.120 4.468 4.350 -0.002 0.000 0.254 72 E C 0.424 177.026 176.600 0.004 0.000 1.229 72 E CA 0.203 56.679 56.400 0.128 0.000 0.949 72 E CB 1.166 30.962 29.700 0.160 0.000 1.373 72 E HN 0.795 nan 8.360 nan 0.000 0.392 73 T N 0.191 114.821 114.554 0.126 0.000 2.837 73 T HA -0.252 4.097 4.350 -0.002 0.000 0.266 73 T C 1.583 176.305 174.700 0.037 0.000 1.077 73 T CA 2.512 64.731 62.100 0.198 0.000 1.133 73 T CB -0.156 68.842 68.868 0.217 0.000 0.830 73 T HN 0.399 nan 8.240 nan 0.000 0.512 74 S N -0.340 115.354 115.700 -0.010 0.000 2.478 74 S HA 0.453 4.922 4.470 -0.002 0.000 0.222 74 S C 1.812 176.357 174.600 -0.092 0.000 1.008 74 S CA 0.379 58.561 58.200 -0.030 0.000 0.928 74 S CB -0.005 63.191 63.200 -0.006 0.000 0.781 74 S HN 0.633 nan 8.310 nan 0.000 0.518 75 A N 0.668 123.395 122.820 -0.154 0.000 2.564 75 A HA 0.672 4.991 4.320 -0.002 0.000 0.279 75 A C 0.693 178.048 177.584 -0.382 0.000 1.232 75 A CA -0.114 51.810 52.037 -0.187 0.000 0.950 75 A CB -0.353 18.590 19.000 -0.094 0.000 1.138 75 A HN 0.464 nan 8.150 nan 0.000 0.526 76 S N 0.525 115.823 115.700 -0.670 0.000 3.405 76 S HA -0.129 4.339 4.470 -0.002 0.000 0.373 76 S C -0.007 173.910 174.600 -1.138 0.000 0.939 76 S CA 1.250 58.637 58.200 -1.356 0.000 1.295 76 S CB -1.506 61.286 63.200 -0.681 0.000 0.919 76 S HN 0.776 nan 8.310 nan 0.000 0.535 77 T N 1.009 114.943 114.554 -1.033 0.000 3.105 77 T HA 0.666 5.015 4.350 -0.002 0.000 0.321 77 T C -0.146 174.225 174.700 -0.548 0.000 1.135 77 T CA 0.037 61.772 62.100 -0.608 0.000 1.053 77 T CB 1.850 70.435 68.868 -0.472 0.000 1.133 77 T HN 0.617 nan 8.240 nan 0.000 0.463 78 A N 2.682 125.276 122.820 -0.378 0.000 2.311 78 A HA 1.001 5.319 4.320 -0.002 0.000 0.334 78 A C -1.257 176.122 177.584 -0.342 0.000 1.139 78 A CA -0.625 51.326 52.037 -0.143 0.000 0.830 78 A CB 0.721 19.844 19.000 0.205 0.000 1.234 78 A HN 0.703 nan 8.150 nan 0.000 0.483 79 F N -0.540 119.665 119.950 0.425 0.000 2.588 79 F HA 0.623 5.149 4.527 -0.002 0.000 0.314 79 F C -0.567 175.190 175.800 -0.072 0.000 1.069 79 F CA -0.819 57.308 58.000 0.210 0.000 0.931 79 F CB 2.205 41.266 39.000 0.101 0.000 1.260 79 F HN 0.394 nan 8.300 nan 0.000 0.465 80 L N 2.499 123.604 121.223 -0.196 0.000 2.372 80 L HA 0.497 4.835 4.340 -0.002 0.000 0.274 80 L C -0.977 175.772 176.870 -0.201 0.000 0.988 80 L CA -0.335 54.210 54.840 -0.492 0.000 0.833 80 L CB 1.594 42.984 42.059 -1.115 0.000 1.236 80 L HN 0.718 nan 8.230 nan 0.000 0.410 81 Q N 5.384 125.115 119.800 -0.115 0.000 2.345 81 Q HA 0.896 5.235 4.340 -0.002 0.000 0.268 81 Q C -1.723 174.162 176.000 -0.190 0.000 1.054 81 Q CA -0.751 54.974 55.803 -0.130 0.000 0.835 81 Q CB 2.072 30.753 28.738 -0.095 0.000 1.339 81 Q HN 0.778 nan 8.270 nan 0.000 0.447 82 L N -0.071 121.066 121.223 -0.144 0.000 2.845 82 L HA 0.552 4.891 4.340 -0.002 0.000 0.256 82 L C -2.120 174.725 176.870 -0.041 0.000 0.968 82 L CA -0.915 53.855 54.840 -0.116 0.000 0.944 82 L CB 1.601 43.599 42.059 -0.102 0.000 1.494 82 L HN 0.592 nan 8.230 nan 0.000 0.419 83 K N 1.133 121.534 120.400 0.001 0.000 2.210 83 K HA 0.339 4.658 4.320 -0.002 0.000 0.236 83 K C 0.754 177.393 176.600 0.066 0.000 1.016 83 K CA 0.110 56.416 56.287 0.032 0.000 0.913 83 K CB 1.343 33.868 32.500 0.042 0.000 1.141 83 K HN 0.775 nan 8.250 nan 0.000 0.462 84 N N 0.188 118.930 118.700 0.070 0.000 2.494 84 N HA -0.137 4.602 4.740 -0.002 0.000 0.182 84 N C 0.545 176.124 175.510 0.115 0.000 1.076 84 N CA 0.791 53.897 53.050 0.093 0.000 0.908 84 N CB 0.182 38.721 38.487 0.087 0.000 0.967 84 N HN 0.579 nan 8.380 nan 0.000 0.449 85 E N -1.128 119.141 120.200 0.114 0.000 2.479 85 E HA -0.022 4.327 4.350 -0.002 0.000 0.193 85 E C 0.093 176.801 176.600 0.180 0.000 1.049 85 E CA 0.062 56.540 56.400 0.130 0.000 0.870 85 E CB 0.038 29.802 29.700 0.106 0.000 0.944 85 E HN 0.342 nan 8.360 nan 0.000 0.492 86 D N 1.838 122.364 120.400 0.209 0.000 2.336 86 D HA -0.008 4.631 4.640 -0.002 0.000 0.229 86 D C -0.170 176.335 176.300 0.343 0.000 1.061 86 D CA 0.434 54.630 54.000 0.326 0.000 0.875 86 D CB 0.165 41.143 40.800 0.297 0.000 0.904 86 D HN 0.028 nan 8.370 nan 0.000 0.525 87 T N 1.484 116.178 114.554 0.234 0.000 2.754 87 T HA 0.442 4.791 4.350 -0.002 0.000 0.282 87 T C 0.229 175.040 174.700 0.185 0.000 0.923 87 T CA 0.004 62.227 62.100 0.205 0.000 1.164 87 T CB 0.476 69.438 68.868 0.157 0.000 0.873 87 T HN 0.132 nan 8.240 nan 0.000 0.537 88 A N 3.356 126.302 122.820 0.209 0.000 2.483 88 A HA 0.659 4.978 4.320 -0.002 0.000 0.294 88 A C -0.395 177.220 177.584 0.051 0.000 1.077 88 A CA -1.045 51.033 52.037 0.069 0.000 0.633 88 A CB 0.773 19.732 19.000 -0.069 0.000 1.318 88 A HN 0.463 nan 8.150 nan 0.000 0.455 89 T N 1.406 115.935 114.554 -0.042 0.000 2.743 89 T HA 0.550 4.899 4.350 -0.002 0.000 0.293 89 T C -1.268 173.322 174.700 -0.183 0.000 0.945 89 T CA 0.584 62.644 62.100 -0.067 0.000 1.030 89 T CB -0.164 68.667 68.868 -0.062 0.000 0.912 89 T HN 0.321 nan 8.240 nan 0.000 0.483 90 Y N 2.580 122.836 120.300 -0.073 0.000 2.335 90 Y HA 0.518 5.066 4.550 -0.002 0.000 0.339 90 Y C -0.241 175.662 175.900 0.004 0.000 0.987 90 Y CA -1.127 57.018 58.100 0.076 0.000 1.140 90 Y CB 0.667 39.213 38.460 0.142 0.000 1.173 90 Y HN 0.549 nan 8.280 nan 0.000 0.486 91 F N 2.523 122.704 119.950 0.385 0.000 2.480 91 F HA 0.543 5.069 4.527 -0.002 0.000 0.329 91 F C 0.078 175.959 175.800 0.136 0.000 1.091 91 F CA -1.133 57.056 58.000 0.315 0.000 0.972 91 F CB 1.179 40.438 39.000 0.432 0.000 1.150 91 F HN 0.514 nan 8.300 nan 0.000 0.467 92 c N 1.972 120.617 118.600 0.075 0.000 2.355 92 c HA 0.991 5.560 4.570 -0.002 0.000 0.332 92 c C -0.339 173.509 174.090 -0.403 0.000 1.255 92 c CA -0.470 55.510 56.329 -0.582 0.000 1.792 92 c CB -0.015 41.948 42.510 -0.912 0.000 2.300 92 c HN 1.056 nan 8.230 nan 0.000 0.515 93 A N 3.997 126.459 122.820 -0.596 0.000 2.556 93 A HA 0.836 5.155 4.320 -0.002 0.000 0.294 93 A C -0.530 176.804 177.584 -0.417 0.000 1.091 93 A CA -0.817 50.853 52.037 -0.612 0.000 0.704 93 A CB 1.103 19.372 19.000 -1.218 0.000 1.300 93 A HN 1.041 nan 8.150 nan 0.000 0.406 94 R N 0.115 120.444 120.500 -0.286 0.000 2.615 94 R HA 0.322 4.661 4.340 -0.002 0.000 0.270 94 R C -0.614 175.609 176.300 -0.129 0.000 1.081 94 R CA -0.114 55.899 56.100 -0.146 0.000 1.154 94 R CB 0.365 30.612 30.300 -0.089 0.000 1.063 94 R HN 0.677 nan 8.270 nan 0.000 0.519 95 N N 2.054 120.724 118.700 -0.050 0.000 2.752 95 N HA 0.043 4.781 4.740 -0.002 0.000 0.260 95 N C -1.967 173.558 175.510 0.024 0.000 1.562 95 N CA -0.324 52.674 53.050 -0.087 0.000 0.788 95 N CB 0.126 38.469 38.487 -0.241 0.000 1.192 95 N HN 0.398 nan 8.380 nan 0.000 0.503 96 Y N 2.167 122.449 120.300 -0.031 0.000 2.319 96 Y HA 0.119 4.668 4.550 -0.001 0.000 0.328 96 Y C 1.279 177.124 175.900 -0.092 0.000 1.133 96 Y CA -0.584 57.507 58.100 -0.015 0.000 1.265 96 Y CB 0.535 39.010 38.460 0.024 0.000 1.218 96 Y HN 0.415 nan 8.280 nan 0.000 0.508 97 Y N 3.056 123.000 120.300 -0.593 0.000 2.333 97 Y HA -0.045 4.503 4.550 -0.003 0.000 0.290 97 Y C 1.650 177.232 175.900 -0.530 0.000 1.144 97 Y CA 1.119 58.921 58.100 -0.498 0.000 1.228 97 Y CB -0.280 37.912 38.460 -0.446 0.000 0.985 97 Y HN 0.499 nan 8.280 nan 0.000 0.542 98 R N -0.090 119.524 120.500 -1.477 0.000 2.189 98 R HA 0.002 4.341 4.340 -0.002 0.000 0.223 98 R C 0.392 176.153 176.300 -0.898 0.000 1.092 98 R CA 1.008 56.359 56.100 -1.248 0.000 0.989 98 R CB -0.421 29.034 30.300 -1.408 0.000 0.876 98 R HN 0.420 nan 8.270 nan 0.000 0.457 99 F N -0.111 119.710 119.950 -0.215 0.000 2.893 99 F HA 0.300 4.826 4.527 -0.002 0.000 0.152 99 F C 1.051 176.769 175.800 -0.137 0.000 1.391 99 F CA -0.931 56.991 58.000 -0.131 0.000 0.935 99 F CB -0.142 38.812 39.000 -0.077 0.000 2.055 99 F HN -0.307 nan 8.300 nan 0.000 0.498 100 M N 2.739 122.310 119.600 -0.047 0.000 2.435 100 M HA 0.152 4.630 4.480 -0.002 0.000 0.344 100 M C -1.114 175.169 176.300 -0.028 0.000 1.329 100 M CA -0.589 54.630 55.300 -0.135 0.000 1.320 100 M CB -0.352 32.023 32.600 -0.374 0.000 1.309 100 M HN 0.301 nan 8.290 nan 0.000 0.451 101 D N 2.479 122.816 120.400 -0.105 0.000 2.348 101 D HA 0.226 4.865 4.640 -0.002 0.000 0.249 101 D C -0.247 176.066 176.300 0.020 0.000 1.110 101 D CA -0.411 53.487 54.000 -0.169 0.000 0.967 101 D CB 0.528 41.079 40.800 -0.415 0.000 1.139 101 D HN 0.423 nan 8.370 nan 0.000 0.466 102 F N -1.309 118.657 119.950 0.026 0.000 2.105 102 F HA -0.203 4.323 4.527 -0.002 0.000 0.282 102 F C -0.290 175.583 175.800 0.122 0.000 1.063 102 F CA 0.263 58.296 58.000 0.054 0.000 1.013 102 F CB -0.925 38.032 39.000 -0.072 0.000 1.436 102 F HN 0.303 nan 8.300 nan 0.000 0.762 103 W N 2.166 123.496 121.300 0.050 0.000 2.481 103 W HA 0.688 5.347 4.660 -0.002 0.000 0.369 103 W C 0.786 177.374 176.519 0.116 0.000 1.235 103 W CA -0.421 56.953 57.345 0.048 0.000 1.344 103 W CB 0.504 29.948 29.460 -0.026 0.000 1.360 103 W HN 0.567 nan 8.180 nan 0.000 0.658 104 G N 0.334 109.379 108.800 0.408 0.000 2.502 104 G HA2 0.270 4.228 3.960 -0.002 0.000 0.305 104 G HA3 0.270 4.228 3.960 -0.002 0.000 0.305 104 G C 0.465 175.621 174.900 0.428 0.000 1.190 104 G CA -0.460 44.828 45.100 0.313 0.000 0.933 104 G HN 0.479 nan 8.290 nan 0.000 0.503 105 Q N -0.091 119.872 119.800 0.272 0.000 2.436 105 Q HA 0.166 4.505 4.340 -0.002 0.000 0.209 105 Q C 0.901 176.997 176.000 0.160 0.000 0.965 105 Q CA 0.897 56.850 55.803 0.249 0.000 0.910 105 Q CB -0.421 28.399 28.738 0.136 0.000 0.980 105 Q HN 1.774 nan 8.270 nan 0.000 0.491 106 G N 1.775 110.573 108.800 -0.003 0.000 2.981 106 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.686 106 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.686 106 G C -0.262 174.486 174.900 -0.254 0.000 1.068 106 G CA -0.050 44.721 45.100 -0.548 0.000 0.806 106 G HN 0.590 nan 8.290 nan 0.000 0.568 107 T N -0.365 114.121 114.554 -0.113 0.000 2.799 107 T HA 0.675 5.024 4.350 -0.002 0.000 0.286 107 T C 0.609 175.317 174.700 0.014 0.000 0.973 107 T CA 0.193 62.290 62.100 -0.005 0.000 1.035 107 T CB 1.866 70.776 68.868 0.071 0.000 0.932 107 T HN 1.602 nan 8.240 nan 0.000 0.469 108 S N 2.363 118.069 115.700 0.010 0.000 2.499 108 S HA 0.474 4.943 4.470 -0.002 0.000 0.275 108 S C -0.404 174.243 174.600 0.078 0.000 1.257 108 S CA -0.666 57.557 58.200 0.038 0.000 1.050 108 S CB -0.161 63.045 63.200 0.010 0.000 0.937 108 S HN 0.659 nan 8.310 nan 0.000 0.490 109 V N 5.576 125.581 119.914 0.151 0.000 2.444 109 V HA 0.509 4.628 4.120 -0.002 0.000 0.294 109 V C 0.146 176.323 176.094 0.138 0.000 1.022 109 V CA -0.767 61.616 62.300 0.139 0.000 0.850 109 V CB 1.784 33.707 31.823 0.166 0.000 0.992 109 V HN 0.987 nan 8.190 nan 0.000 0.426 110 T N 1.993 116.593 114.554 0.077 0.000 2.807 110 T HA 0.767 5.116 4.350 -0.002 0.000 0.279 110 T C -0.774 173.971 174.700 0.074 0.000 0.993 110 T CA -0.719 61.422 62.100 0.070 0.000 0.970 110 T CB 1.651 70.524 68.868 0.009 0.000 0.950 110 T HN 0.268 nan 8.240 nan 0.000 0.441 111 V N 2.962 122.939 119.914 0.105 0.000 2.350 111 V HA 0.758 4.877 4.120 -0.002 0.000 0.285 111 V C 0.060 176.240 176.094 0.144 0.000 1.014 111 V CA -0.485 61.879 62.300 0.106 0.000 0.831 111 V CB 0.864 32.749 31.823 0.103 0.000 1.000 111 V HN 1.127 nan 8.190 nan 0.000 0.433 112 S N 2.402 118.202 115.700 0.167 0.000 2.596 112 S HA 0.632 5.101 4.470 -0.002 0.000 0.270 112 S C 0.729 175.452 174.600 0.204 0.000 1.155 112 S CA 0.240 58.591 58.200 0.251 0.000 0.827 112 S CB 2.337 65.852 63.200 0.524 0.000 1.130 112 S HN 0.861 nan 8.310 nan 0.000 0.467 113 S N 2.190 117.985 115.700 0.159 0.000 2.694 113 S HA 0.510 4.979 4.470 -0.002 0.000 0.225 113 S C 1.047 175.694 174.600 0.079 0.000 1.012 113 S CA 0.496 58.751 58.200 0.093 0.000 0.896 113 S CB -1.253 61.971 63.200 0.040 0.000 0.838 113 S HN 1.512 nan 8.310 nan 0.000 0.604 114 A N 3.311 126.115 122.820 -0.026 0.000 2.615 114 A HA 0.151 4.470 4.320 -0.002 0.000 0.240 114 A C 0.431 178.023 177.584 0.014 0.000 1.003 114 A CA 0.430 52.371 52.037 -0.161 0.000 0.778 114 A CB -0.221 18.473 19.000 -0.510 0.000 0.907 114 A HN 0.577 nan 8.150 nan 0.000 0.507 115 K N 1.257 121.695 120.400 0.062 0.000 2.267 115 K HA 0.423 4.742 4.320 -0.002 0.000 0.236 115 K C 0.235 177.027 176.600 0.321 0.000 1.030 115 K CA -0.607 55.805 56.287 0.208 0.000 0.930 115 K CB 0.479 33.052 32.500 0.120 0.000 1.182 115 K HN 0.699 nan 8.250 nan 0.000 0.474 116 T N 2.009 116.734 114.554 0.285 0.000 2.903 116 T HA -0.015 4.334 4.350 -0.002 0.000 0.299 116 T C -0.155 174.709 174.700 0.273 0.000 1.041 116 T CA 0.633 62.907 62.100 0.290 0.000 1.138 116 T CB -0.045 68.924 68.868 0.168 0.000 1.040 116 T HN 0.427 nan 8.240 nan 0.000 0.524 117 T N 2.283 117.045 114.554 0.347 0.000 3.143 117 T HA 0.562 4.911 4.350 -0.002 0.000 0.312 117 T C 0.016 174.878 174.700 0.270 0.000 0.986 117 T CA -0.707 61.545 62.100 0.255 0.000 1.024 117 T CB 1.314 70.311 68.868 0.214 0.000 1.030 117 T HN 0.834 nan 8.240 nan 0.000 0.448 118 A N 5.475 128.415 122.820 0.200 0.000 2.462 118 A HA 0.603 4.922 4.320 -0.002 0.000 0.243 118 A C -2.054 175.576 177.584 0.077 0.000 1.076 118 A CA -0.980 51.154 52.037 0.163 0.000 0.773 118 A CB -0.213 18.855 19.000 0.113 0.000 1.010 118 A HN 0.525 nan 8.150 nan 0.000 0.493 119 P HA 0.265 nan 4.420 nan 0.000 0.281 119 P C -0.659 176.589 177.300 -0.087 0.000 1.249 119 P CA -0.285 62.795 63.100 -0.035 0.000 0.810 119 P CB 1.252 32.798 31.700 -0.256 0.000 1.008 120 S N 0.617 116.246 115.700 -0.118 0.000 2.451 120 S HA 0.394 4.863 4.470 -0.002 0.000 0.301 120 S C -0.087 174.165 174.600 -0.580 0.000 1.116 120 S CA -0.625 57.373 58.200 -0.336 0.000 1.093 120 S CB 0.922 63.947 63.200 -0.292 0.000 1.017 120 S HN 0.211 nan 8.310 nan 0.000 0.482 121 V N 4.337 123.888 119.914 -0.606 0.000 2.384 121 V HA 0.424 4.543 4.120 -0.002 0.000 0.287 121 V C -1.405 174.379 176.094 -0.517 0.000 1.020 121 V CA -0.658 61.363 62.300 -0.465 0.000 0.850 121 V CB 0.320 31.994 31.823 -0.249 0.000 0.987 121 V HN 0.791 nan 8.190 nan 0.000 0.436 122 Y N 6.125 126.434 120.300 0.014 0.000 2.341 122 Y HA 0.524 5.072 4.550 -0.002 0.000 0.338 122 Y C -2.182 173.740 175.900 0.037 0.000 0.965 122 Y CA -3.326 54.790 58.100 0.028 0.000 1.108 122 Y CB 1.814 40.295 38.460 0.034 0.000 1.180 122 Y HN 0.431 nan 8.280 nan 0.000 0.458 123 P HA 0.184 nan 4.420 nan 0.000 0.276 123 P C -0.802 176.584 177.300 0.143 0.000 1.230 123 P CA -0.026 63.165 63.100 0.151 0.000 0.776 123 P CB 1.384 33.169 31.700 0.143 0.000 0.888 124 L N 2.622 123.918 121.223 0.121 0.000 2.356 124 L HA 0.491 4.830 4.340 -0.002 0.000 0.264 124 L C 0.631 177.514 176.870 0.023 0.000 1.029 124 L CA -0.774 54.115 54.840 0.081 0.000 0.897 124 L CB 1.103 43.214 42.059 0.087 0.000 1.256 124 L HN 0.356 nan 8.230 nan 0.000 0.444 125 A N 4.209 127.054 122.820 0.042 0.000 2.327 125 A HA 0.747 5.065 4.320 -0.002 0.000 0.283 125 A C -2.225 175.371 177.584 0.020 0.000 1.127 125 A CA -1.199 50.852 52.037 0.023 0.000 0.810 125 A CB -0.005 19.104 19.000 0.181 0.000 1.066 125 A HN 0.416 nan 8.150 nan 0.000 0.492 126 P HA 0.189 nan 4.420 nan 0.000 0.266 126 P C 0.552 177.902 177.300 0.084 0.000 1.195 126 P CA -0.221 62.893 63.100 0.023 0.000 0.768 126 P CB 0.839 32.556 31.700 0.028 0.000 0.838 127 V N 2.360 122.308 119.914 0.058 0.000 3.505 127 V HA 0.139 4.257 4.120 -0.002 0.000 0.200 127 V C 0.213 176.341 176.094 0.056 0.000 1.192 127 V CA 0.970 63.305 62.300 0.058 0.000 1.397 127 V CB 0.465 32.311 31.823 0.039 0.000 1.403 127 V HN 0.798 nan 8.190 nan 0.000 0.489 128 C N 0.062 119.386 119.300 0.040 0.000 3.034 128 C HA 0.575 5.034 4.460 -0.002 0.000 0.292 128 C C 0.771 175.777 174.990 0.025 0.000 1.956 128 C CA -0.380 58.659 59.018 0.036 0.000 1.141 128 C CB -0.972 26.788 27.740 0.033 0.000 2.091 128 C HN 0.669 nan 8.230 nan 0.000 0.631 129 G N 0.902 109.716 108.800 0.023 0.000 3.959 129 G HA2 0.491 4.449 3.960 -0.002 0.000 0.298 129 G HA3 0.491 4.449 3.960 -0.002 0.000 0.298 129 G C 0.284 175.194 174.900 0.016 0.000 1.211 129 G CA 0.653 45.763 45.100 0.016 0.000 1.001 129 G HN 0.668 nan 8.290 nan 0.000 0.561 130 D N -2.147 118.266 120.400 0.021 0.000 2.662 130 D HA 0.033 4.672 4.640 -0.002 0.000 0.132 130 D C 1.180 177.493 176.300 0.022 0.000 1.465 130 D CA 1.512 55.524 54.000 0.021 0.000 1.524 130 D CB -0.508 40.307 40.800 0.025 0.000 1.871 130 D HN 0.318 nan 8.370 nan 0.000 0.213 131 T N -1.716 112.855 114.554 0.028 0.000 5.979 131 T HA -0.150 4.198 4.350 -0.002 0.000 0.273 131 T C 0.199 174.914 174.700 0.025 0.000 2.195 131 T CA 1.159 63.275 62.100 0.027 0.000 3.693 131 T CB -2.775 66.105 68.868 0.020 0.000 0.944 131 T HN 0.466 nan 8.240 nan 0.000 1.117 132 T N 2.033 116.602 114.554 0.025 0.000 2.780 132 T HA 0.552 4.901 4.350 -0.002 0.000 0.294 132 T C 0.951 175.668 174.700 0.029 0.000 0.949 132 T CA 0.042 62.156 62.100 0.023 0.000 1.074 132 T CB 1.514 70.393 68.868 0.018 0.000 0.910 132 T HN 0.626 nan 8.240 nan 0.000 0.501 133 G N 1.576 110.392 108.800 0.027 0.000 4.232 133 G HA2 0.449 4.408 3.960 -0.002 0.000 0.304 133 G HA3 0.449 4.408 3.960 -0.002 0.000 0.304 133 G C -0.165 174.751 174.900 0.028 0.000 1.295 133 G CA -0.451 44.669 45.100 0.032 0.000 1.398 133 G HN 0.671 nan 8.290 nan 0.000 0.571 134 S N 0.903 116.619 115.700 0.026 0.000 2.680 134 S HA 0.519 4.988 4.470 -0.002 0.000 0.262 134 S C -0.151 174.460 174.600 0.019 0.000 1.138 134 S CA 0.355 58.567 58.200 0.020 0.000 1.072 134 S CB 0.349 63.557 63.200 0.014 0.000 1.097 134 S HN 2.082 nan 8.310 nan 0.000 0.468 135 S N 2.084 117.796 115.700 0.019 0.000 3.024 135 S HA -0.099 4.370 4.470 -0.002 0.000 0.819 135 S C -0.609 173.997 174.600 0.011 0.000 0.863 135 S CA -0.009 58.196 58.200 0.008 0.000 1.423 135 S CB -1.705 61.495 63.200 -0.001 0.000 1.032 135 S HN 1.948 nan 8.310 nan 0.000 0.510 136 V N 4.414 124.332 119.914 0.007 0.000 2.680 136 V HA 0.928 5.047 4.120 -0.002 0.000 0.309 136 V C 0.427 176.468 176.094 -0.088 0.000 1.052 136 V CA 0.457 62.754 62.300 -0.004 0.000 0.908 136 V CB 2.283 34.150 31.823 0.072 0.000 1.001 136 V HN 1.939 nan 8.190 nan 0.000 0.431 137 T N 6.065 120.553 114.554 -0.110 0.000 2.797 137 T HA 0.685 5.034 4.350 -0.002 0.000 0.279 137 T C -0.696 173.859 174.700 -0.241 0.000 0.991 137 T CA -0.727 61.276 62.100 -0.162 0.000 0.979 137 T CB 1.164 69.987 68.868 -0.075 0.000 0.943 137 T HN 0.486 nan 8.240 nan 0.000 0.444 138 L N 2.283 123.298 121.223 -0.347 0.000 2.397 138 L HA 0.949 5.287 4.340 -0.002 0.000 0.266 138 L C 0.941 177.733 176.870 -0.130 0.000 1.040 138 L CA -0.510 54.114 54.840 -0.360 0.000 0.800 138 L CB 1.066 42.791 42.059 -0.557 0.000 1.324 138 L HN 1.092 nan 8.230 nan 0.000 0.469 139 G N -1.183 107.642 108.800 0.042 0.000 2.690 139 G HA2 0.526 4.485 3.960 -0.002 0.000 0.291 139 G HA3 0.526 4.485 3.960 -0.002 0.000 0.291 139 G C -2.042 173.056 174.900 0.330 0.000 1.403 139 G CA -0.324 44.913 45.100 0.228 0.000 0.864 139 G HN 0.634 nan 8.290 nan 0.000 0.480 140 c N 1.298 120.077 118.600 0.298 0.000 2.599 140 c HA 0.653 5.222 4.570 -0.002 0.000 0.354 140 c C -1.158 173.003 174.090 0.117 0.000 1.092 140 c CA -0.732 55.685 56.329 0.147 0.000 1.280 140 c CB 0.151 42.621 42.510 -0.067 0.000 1.829 140 c HN 0.800 nan 8.230 nan 0.000 0.454 141 L N 7.307 128.607 121.223 0.129 0.000 2.265 141 L HA 0.719 5.058 4.340 -0.002 0.000 0.289 141 L C -0.607 176.326 176.870 0.104 0.000 1.033 141 L CA 0.138 55.072 54.840 0.157 0.000 0.814 141 L CB 1.418 43.616 42.059 0.231 0.000 1.203 141 L HN 0.530 nan 8.230 nan 0.000 0.423 142 V N 6.337 126.302 119.914 0.084 0.000 2.313 142 V HA 0.523 4.642 4.120 -0.002 0.000 0.278 142 V C -0.089 176.120 176.094 0.191 0.000 1.017 142 V CA -0.644 61.678 62.300 0.037 0.000 0.823 142 V CB 0.875 32.665 31.823 -0.054 0.000 1.010 142 V HN 0.842 nan 8.190 nan 0.000 0.443 143 K N 2.299 122.816 120.400 0.195 0.000 2.433 143 K HA 0.842 5.161 4.320 -0.002 0.000 0.252 143 K C 0.466 177.202 176.600 0.225 0.000 1.015 143 K CA -0.377 56.056 56.287 0.244 0.000 0.860 143 K CB 2.072 34.698 32.500 0.211 0.000 1.359 143 K HN 0.930 nan 8.250 nan 0.000 0.452 144 G N 0.809 109.700 108.800 0.152 0.000 2.272 144 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.280 144 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.280 144 G C -0.745 174.247 174.900 0.154 0.000 1.067 144 G CA 1.006 46.172 45.100 0.110 0.000 0.902 144 G HN 0.790 nan 8.290 nan 0.000 0.500 145 Y N -2.276 118.067 120.300 0.071 0.000 2.570 145 Y HA 0.880 5.429 4.550 -0.002 0.000 0.345 145 Y C -0.697 175.360 175.900 0.261 0.000 1.014 145 Y CA -3.107 55.007 58.100 0.024 0.000 1.063 145 Y CB 1.639 39.933 38.460 -0.276 0.000 1.272 145 Y HN 0.507 nan 8.280 nan 0.000 0.477 146 F N 3.672 123.759 119.950 0.228 0.000 2.669 146 F HA 0.626 5.151 4.527 -0.002 0.000 0.315 146 F C -3.060 172.998 175.800 0.430 0.000 1.109 146 F CA -1.714 56.465 58.000 0.299 0.000 1.028 146 F CB 2.314 41.398 39.000 0.141 0.000 1.287 146 F HN 0.479 nan 8.300 nan 0.000 0.452 147 P HA 0.313 nan 4.420 nan 0.000 0.338 147 P C -1.038 176.251 177.300 -0.020 0.000 1.273 147 P CA -0.217 62.457 63.100 -0.710 0.000 0.778 147 P CB 1.307 32.337 31.700 -1.117 0.000 1.452 148 E N 0.055 120.111 120.200 -0.240 0.000 2.374 148 E HA 0.297 4.645 4.350 -0.002 0.000 0.260 148 E C -1.760 174.807 176.600 -0.055 0.000 1.101 148 E CA -1.045 55.262 56.400 -0.155 0.000 0.907 148 E CB -0.126 29.355 29.700 -0.365 0.000 1.014 148 E HN 0.408 nan 8.360 nan 0.000 0.427 149 P HA 0.396 nan 4.420 nan 0.000 0.307 149 P C -1.003 176.319 177.300 0.037 0.000 1.307 149 P CA -0.616 62.477 63.100 -0.012 0.000 0.814 149 P CB 1.355 33.034 31.700 -0.035 0.000 1.311 150 V N -1.316 118.564 119.914 -0.057 0.000 2.962 150 V HA 0.518 4.637 4.120 -0.002 0.000 0.313 150 V C -0.916 175.101 176.094 -0.128 0.000 1.099 150 V CA -0.400 61.803 62.300 -0.160 0.000 0.971 150 V CB 2.306 33.807 31.823 -0.538 0.000 1.028 150 V HN 0.605 nan 8.190 nan 0.000 0.430 151 T N 6.449 120.926 114.554 -0.129 0.000 2.786 151 T HA 0.559 4.908 4.350 -0.002 0.000 0.283 151 T C -0.788 173.824 174.700 -0.148 0.000 0.992 151 T CA -0.083 61.950 62.100 -0.111 0.000 0.954 151 T CB 0.928 69.746 68.868 -0.083 0.000 0.934 151 T HN 0.610 nan 8.240 nan 0.000 0.440 152 L N 4.459 125.589 121.223 -0.155 0.000 2.356 152 L HA 0.820 5.159 4.340 -0.002 0.000 0.277 152 L C -0.242 176.485 176.870 -0.238 0.000 0.996 152 L CA -0.235 54.467 54.840 -0.229 0.000 0.822 152 L CB 1.628 43.537 42.059 -0.250 0.000 1.256 152 L HN 0.782 nan 8.230 nan 0.000 0.413 153 T N -0.670 113.704 114.554 -0.300 0.000 2.883 153 T HA 0.559 4.908 4.350 -0.002 0.000 0.296 153 T C -1.342 173.148 174.700 -0.350 0.000 1.117 153 T CA -0.620 61.345 62.100 -0.226 0.000 1.006 153 T CB 1.136 69.949 68.868 -0.092 0.000 1.191 153 T HN 0.549 nan 8.240 nan 0.000 0.508 154 W N 1.149 122.434 121.300 -0.026 0.000 2.475 154 W HA 0.535 5.194 4.660 -0.002 0.000 0.317 154 W C 0.107 176.619 176.519 -0.011 0.000 1.046 154 W CA -0.361 56.972 57.345 -0.020 0.000 1.215 154 W CB 0.855 30.298 29.460 -0.028 0.000 1.335 154 W HN 0.802 nan 8.180 nan 0.000 0.471 155 N N 2.043 120.879 118.700 0.227 0.000 2.727 155 N HA -0.247 4.492 4.740 -0.002 0.000 0.249 155 N C 0.211 175.769 175.510 0.081 0.000 1.048 155 N CA 1.651 54.784 53.050 0.139 0.000 0.714 155 N CB -1.696 36.876 38.487 0.142 0.000 0.959 155 N HN 0.536 nan 8.380 nan 0.000 0.544 156 S N -3.135 112.592 115.700 0.044 0.000 3.476 156 S HA -0.160 4.309 4.470 -0.002 0.000 0.309 156 S C 1.351 175.964 174.600 0.023 0.000 1.222 156 S CA 1.784 59.995 58.200 0.017 0.000 0.922 156 S CB -1.506 61.704 63.200 0.017 0.000 1.023 156 S HN 1.685 nan 8.310 nan 0.000 0.591 157 G N -0.843 107.983 108.800 0.044 0.000 2.194 157 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.236 157 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.236 157 G C 0.833 175.766 174.900 0.054 0.000 0.987 157 G CA 0.682 45.809 45.100 0.045 0.000 0.635 157 G HN 0.847 nan 8.290 nan 0.000 0.520 158 S N -0.677 115.058 115.700 0.059 0.000 2.382 158 S HA 0.079 4.548 4.470 -0.002 0.000 0.228 158 S C 0.949 175.580 174.600 0.052 0.000 1.027 158 S CA 1.209 59.438 58.200 0.049 0.000 0.991 158 S CB 0.031 63.260 63.200 0.048 0.000 0.823 158 S HN 0.642 nan 8.310 nan 0.000 0.469 159 L N 2.560 123.835 121.223 0.086 0.000 2.288 159 L HA 0.364 4.703 4.340 -0.002 0.000 0.283 159 L C 0.797 177.715 176.870 0.080 0.000 1.072 159 L CA -0.136 54.742 54.840 0.064 0.000 0.862 159 L CB 0.380 42.477 42.059 0.063 0.000 1.245 159 L HN 0.121 nan 8.230 nan 0.000 0.432 160 S N -0.012 115.705 115.700 0.029 0.000 2.524 160 S HA 0.252 4.720 4.470 -0.002 0.000 0.222 160 S C 0.754 175.331 174.600 -0.037 0.000 1.040 160 S CA -0.227 57.986 58.200 0.023 0.000 0.915 160 S CB 0.044 63.253 63.200 0.015 0.000 0.831 160 S HN 0.481 nan 8.310 nan 0.000 0.492 161 S N 1.403 117.067 115.700 -0.060 0.000 2.545 161 S HA 0.571 5.040 4.470 -0.002 0.000 0.275 161 S C 1.068 175.579 174.600 -0.148 0.000 1.299 161 S CA 0.136 58.280 58.200 -0.094 0.000 1.048 161 S CB 0.803 63.961 63.200 -0.069 0.000 0.938 161 S HN 1.118 nan 8.310 nan 0.000 0.496 162 G N 1.585 110.267 108.800 -0.195 0.000 2.136 162 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.242 162 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.242 162 G C -0.038 174.651 174.900 -0.351 0.000 0.989 162 G CA -0.062 44.886 45.100 -0.253 0.000 0.682 162 G HN 0.669 nan 8.290 nan 0.000 0.522 163 V N 0.156 119.868 119.914 -0.337 0.000 2.481 163 V HA 0.600 4.719 4.120 -0.002 0.000 0.286 163 V C 0.193 176.067 176.094 -0.366 0.000 1.042 163 V CA -0.491 61.659 62.300 -0.249 0.000 0.928 163 V CB 1.552 33.365 31.823 -0.016 0.000 0.986 163 V HN 0.400 nan 8.190 nan 0.000 0.462 164 H N 1.394 120.419 119.070 -0.074 0.000 2.953 164 H HA 0.386 4.940 4.556 -0.002 0.000 0.290 164 H C -0.424 174.622 175.328 -0.470 0.000 1.113 164 H CA -0.322 55.534 56.048 -0.320 0.000 1.454 164 H CB 1.235 30.814 29.762 -0.306 0.000 1.525 164 H HN 0.626 nan 8.280 nan 0.000 0.505 165 T N 4.342 118.728 114.554 -0.280 0.000 2.749 165 T HA 0.257 4.605 4.350 -0.002 0.000 0.287 165 T C -0.361 174.159 174.700 -0.300 0.000 0.970 165 T CA -0.487 61.510 62.100 -0.172 0.000 0.980 165 T CB 0.086 68.937 68.868 -0.029 0.000 0.924 165 T HN 0.214 nan 8.240 nan 0.000 0.456 166 F N 3.805 123.817 119.950 0.104 0.000 2.399 166 F HA 0.437 4.963 4.527 -0.002 0.000 0.334 166 F C -1.839 174.006 175.800 0.075 0.000 1.097 166 F CA -2.953 55.096 58.000 0.082 0.000 1.076 166 F CB 0.070 39.113 39.000 0.072 0.000 1.162 166 F HN 0.314 nan 8.300 nan 0.000 0.495 167 P HA 0.076 nan 4.420 nan 0.000 0.262 167 P C -0.585 176.821 177.300 0.176 0.000 1.182 167 P CA -0.126 63.067 63.100 0.156 0.000 0.761 167 P CB 0.310 32.090 31.700 0.133 0.000 0.795 168 A N 3.356 126.269 122.820 0.154 0.000 2.483 168 A HA 0.310 4.629 4.320 -0.002 0.000 0.238 168 A C -0.088 177.642 177.584 0.242 0.000 1.070 168 A CA 0.058 52.214 52.037 0.198 0.000 0.770 168 A CB 0.038 19.129 19.000 0.152 0.000 1.008 168 A HN 0.389 nan 8.150 nan 0.000 0.497 169 V N 3.331 123.396 119.914 0.252 0.000 2.487 169 V HA 0.320 4.439 4.120 -0.002 0.000 0.298 169 V C 0.015 176.189 176.094 0.133 0.000 1.028 169 V CA -0.497 61.920 62.300 0.194 0.000 0.860 169 V CB 1.506 33.391 31.823 0.104 0.000 0.991 169 V HN 0.816 nan 8.190 nan 0.000 0.427 170 L N 4.718 125.950 121.223 0.015 0.000 2.290 170 L HA 0.489 4.828 4.340 -0.002 0.000 0.284 170 L C -0.302 176.462 176.870 -0.176 0.000 1.078 170 L CA 0.146 54.794 54.840 -0.320 0.000 0.815 170 L CB 0.784 42.568 42.059 -0.458 0.000 1.162 170 L HN 0.703 nan 8.230 nan 0.000 0.435 171 Q N 3.194 122.881 119.800 -0.189 0.000 2.263 171 Q HA 0.185 4.523 4.340 -0.002 0.000 0.262 171 Q C -0.478 175.441 176.000 -0.134 0.000 0.984 171 Q CA -0.504 55.227 55.803 -0.120 0.000 0.813 171 Q CB 2.127 30.825 28.738 -0.067 0.000 1.299 171 Q HN 0.763 nan 8.270 nan 0.000 0.428 172 S N 2.943 118.568 115.700 -0.124 0.000 3.711 172 S HA -0.161 4.307 4.470 -0.002 0.000 0.374 172 S C -0.042 174.451 174.600 -0.178 0.000 0.969 172 S CA 1.181 59.306 58.200 -0.124 0.000 1.198 172 S CB -1.043 62.105 63.200 -0.088 0.000 0.903 172 S HN 0.965 nan 8.310 nan 0.000 0.493 173 D N -1.593 118.659 120.400 -0.247 0.000 3.077 173 D HA -0.210 4.429 4.640 -0.002 0.000 0.217 173 D C -0.106 175.955 176.300 -0.398 0.000 1.162 173 D CA 1.482 55.246 54.000 -0.392 0.000 0.943 173 D CB -0.957 39.613 40.800 -0.385 0.000 1.122 173 D HN 0.581 nan 8.370 nan 0.000 0.413 174 L N 0.085 121.143 121.223 -0.275 0.000 2.408 174 L HA 0.433 4.772 4.340 -0.002 0.000 0.268 174 L C -0.217 176.488 176.870 -0.275 0.000 0.986 174 L CA -0.963 53.767 54.840 -0.183 0.000 0.820 174 L CB 1.570 43.573 42.059 -0.094 0.000 1.303 174 L HN -0.215 nan 8.230 nan 0.000 0.411 175 Y N 0.596 120.719 120.300 -0.295 0.000 2.354 175 Y HA 0.485 5.034 4.550 -0.002 0.000 0.322 175 Y C 0.429 176.106 175.900 -0.371 0.000 1.253 175 Y CA -0.176 57.647 58.100 -0.462 0.000 1.272 175 Y CB 1.924 39.815 38.460 -0.949 0.000 1.255 175 Y HN 0.358 nan 8.280 nan 0.000 0.500 176 T N 3.909 118.510 114.554 0.079 0.000 2.937 176 T HA 0.508 4.857 4.350 -0.002 0.000 0.297 176 T C -1.558 173.284 174.700 0.237 0.000 0.991 176 T CA -0.597 61.603 62.100 0.166 0.000 0.990 176 T CB 0.729 69.661 68.868 0.106 0.000 0.991 176 T HN 0.518 nan 8.240 nan 0.000 0.440 177 L N 3.260 124.662 121.223 0.299 0.000 2.401 177 L HA 0.904 5.243 4.340 -0.002 0.000 0.266 177 L C -0.722 176.266 176.870 0.196 0.000 0.991 177 L CA -0.324 54.665 54.840 0.248 0.000 0.818 177 L CB 1.871 44.082 42.059 0.254 0.000 1.321 177 L HN 0.765 nan 8.230 nan 0.000 0.413 178 S N 1.908 117.745 115.700 0.229 0.000 2.564 178 S HA 0.812 5.280 4.470 -0.002 0.000 0.274 178 S C -0.985 173.851 174.600 0.393 0.000 1.124 178 S CA -0.687 57.657 58.200 0.241 0.000 0.869 178 S CB 1.844 65.148 63.200 0.175 0.000 1.105 178 S HN 0.692 nan 8.310 nan 0.000 0.472 179 S N 0.790 116.705 115.700 0.359 0.000 2.540 179 S HA 0.796 5.264 4.470 -0.002 0.000 0.275 179 S C -0.975 173.952 174.600 0.545 0.000 1.123 179 S CA -0.374 58.092 58.200 0.443 0.000 0.907 179 S CB 1.436 64.816 63.200 0.299 0.000 1.081 179 S HN 1.509 nan 8.310 nan 0.000 0.476 180 S N 2.435 118.434 115.700 0.498 0.000 2.536 180 S HA 0.843 5.312 4.470 -0.002 0.000 0.298 180 S C -0.969 173.650 174.600 0.032 0.000 1.083 180 S CA -0.708 57.672 58.200 0.300 0.000 0.995 180 S CB 1.579 64.954 63.200 0.293 0.000 1.058 180 S HN 0.994 nan 8.310 nan 0.000 0.488 181 V N 2.052 121.760 119.914 -0.345 0.000 2.656 181 V HA 0.717 4.836 4.120 -0.002 0.000 0.307 181 V C -0.944 174.905 176.094 -0.409 0.000 1.051 181 V CA -0.148 61.778 62.300 -0.624 0.000 0.893 181 V CB 2.189 33.127 31.823 -1.475 0.000 0.999 181 V HN 1.118 nan 8.190 nan 0.000 0.426 182 T N 6.604 120.986 114.554 -0.286 0.000 2.772 182 T HA 0.654 5.003 4.350 -0.002 0.000 0.288 182 T C -0.327 174.272 174.700 -0.168 0.000 0.994 182 T CA -0.209 61.781 62.100 -0.182 0.000 0.951 182 T CB 1.121 69.935 68.868 -0.090 0.000 0.933 182 T HN 1.033 nan 8.240 nan 0.000 0.447 183 V N 0.799 120.629 119.914 -0.140 0.000 3.164 183 V HA 0.899 5.018 4.120 -0.002 0.000 0.313 183 V C 0.259 176.340 176.094 -0.023 0.000 1.188 183 V CA -1.257 60.994 62.300 -0.081 0.000 1.058 183 V CB 1.426 33.207 31.823 -0.071 0.000 1.110 183 V HN 0.821 nan 8.190 nan 0.000 0.453 184 T N -1.549 113.009 114.554 0.006 0.000 2.913 184 T HA 0.314 4.663 4.350 -0.002 0.000 0.287 184 T C 0.977 175.716 174.700 0.065 0.000 1.008 184 T CA 0.328 62.444 62.100 0.026 0.000 1.067 184 T CB 1.087 69.966 68.868 0.018 0.000 0.996 184 T HN 0.818 nan 8.240 nan 0.000 0.513 185 S N 1.310 117.049 115.700 0.065 0.000 2.500 185 S HA -0.081 4.388 4.470 -0.002 0.000 0.239 185 S C 2.112 176.752 174.600 0.067 0.000 0.989 185 S CA 0.917 59.169 58.200 0.088 0.000 0.951 185 S CB -0.474 62.765 63.200 0.064 0.000 0.759 185 S HN 0.793 nan 8.310 nan 0.000 0.523 186 S N 1.276 117.005 115.700 0.048 0.000 2.414 186 S HA -0.065 4.404 4.470 -0.002 0.000 0.227 186 S C 2.254 176.877 174.600 0.038 0.000 1.022 186 S CA 1.236 59.454 58.200 0.030 0.000 0.958 186 S CB -0.455 62.757 63.200 0.020 0.000 0.797 186 S HN 0.817 nan 8.310 nan 0.000 0.493 187 T N -1.368 113.225 114.554 0.066 0.000 2.735 187 T HA -0.017 4.332 4.350 -0.002 0.000 0.256 187 T C 0.320 175.105 174.700 0.141 0.000 1.042 187 T CA 0.319 62.470 62.100 0.086 0.000 1.147 187 T CB -0.344 68.574 68.868 0.083 0.000 0.865 187 T HN 0.444 nan 8.240 nan 0.000 0.421 188 W N 3.453 124.742 121.300 -0.018 0.000 2.496 188 W HA 0.498 5.157 4.660 -0.002 0.000 0.327 188 W C -2.529 173.987 176.519 -0.005 0.000 1.086 188 W CA -2.583 54.756 57.345 -0.011 0.000 1.222 188 W CB 1.828 31.276 29.460 -0.020 0.000 1.304 188 W HN 0.021 nan 8.180 nan 0.000 0.547 189 P HA 0.057 nan 4.420 nan 0.000 0.256 189 P C 0.988 178.016 177.300 -0.455 0.000 1.384 189 P CA 0.460 62.866 63.100 -1.157 0.000 0.879 189 P CB 0.602 31.453 31.700 -1.415 0.000 1.403 190 S N 0.289 115.865 115.700 -0.208 0.000 2.369 190 S HA -0.197 4.271 4.470 -0.002 0.000 0.225 190 S C 0.985 175.546 174.600 -0.065 0.000 1.043 190 S CA 1.444 59.580 58.200 -0.107 0.000 1.074 190 S CB -0.691 62.482 63.200 -0.046 0.000 0.962 190 S HN 0.443 nan 8.310 nan 0.000 0.433 191 Q N 1.387 121.184 119.800 -0.005 0.000 2.266 191 Q HA 0.624 4.963 4.340 -0.002 0.000 0.261 191 Q C -0.480 175.585 176.000 0.108 0.000 0.985 191 Q CA -0.767 55.060 55.803 0.041 0.000 0.873 191 Q CB 0.991 29.763 28.738 0.056 0.000 1.306 191 Q HN 0.196 nan 8.270 nan 0.000 0.447 192 S N 2.178 117.945 115.700 0.111 0.000 2.549 192 S HA 0.498 4.966 4.470 -0.002 0.000 0.279 192 S C -0.054 174.683 174.600 0.229 0.000 1.321 192 S CA -0.687 57.620 58.200 0.178 0.000 1.054 192 S CB 0.236 63.510 63.200 0.124 0.000 0.899 192 S HN 0.573 nan 8.310 nan 0.000 0.497 193 I N 3.008 123.767 120.570 0.314 0.000 2.382 193 I HA 0.332 4.501 4.170 -0.002 0.000 0.286 193 I C 0.013 176.307 176.117 0.295 0.000 1.002 193 I CA -0.233 61.226 61.300 0.266 0.000 1.135 193 I CB 1.044 39.138 38.000 0.158 0.000 1.288 193 I HN 0.704 nan 8.210 nan 0.000 0.448 194 T N 4.854 119.577 114.554 0.280 0.000 2.823 194 T HA 0.249 4.597 4.350 -0.002 0.000 0.279 194 T C -0.343 174.440 174.700 0.139 0.000 0.998 194 T CA -0.337 61.881 62.100 0.196 0.000 0.994 194 T CB 1.761 70.696 68.868 0.112 0.000 0.960 194 T HN 0.702 nan 8.240 nan 0.000 0.448 195 c N 4.898 123.474 118.600 -0.041 0.000 2.285 195 c HA 0.545 5.114 4.570 -0.002 0.000 0.335 195 c C -0.166 173.755 174.090 -0.282 0.000 1.267 195 c CA -0.872 55.214 56.329 -0.405 0.000 1.762 195 c CB -1.730 40.497 42.510 -0.472 0.000 2.365 195 c HN 0.928 nan 8.230 nan 0.000 0.527 196 N N 4.109 122.617 118.700 -0.319 0.000 2.424 196 N HA 0.620 5.359 4.740 -0.002 0.000 0.271 196 N C -1.235 174.138 175.510 -0.229 0.000 0.985 196 N CA -0.528 52.398 53.050 -0.207 0.000 0.921 196 N CB 1.778 40.180 38.487 -0.142 0.000 1.149 196 N HN 0.469 nan 8.380 nan 0.000 0.492 197 V N 0.917 120.720 119.914 -0.185 0.000 2.588 197 V HA 0.854 4.972 4.120 -0.002 0.000 0.304 197 V C -0.528 175.484 176.094 -0.136 0.000 1.042 197 V CA -0.836 61.352 62.300 -0.186 0.000 0.877 197 V CB 1.531 33.227 31.823 -0.212 0.000 0.996 197 V HN 0.792 nan 8.190 nan 0.000 0.425 198 A N 2.680 125.426 122.820 -0.123 0.000 2.359 198 A HA 0.689 5.008 4.320 -0.002 0.000 0.303 198 A C -0.875 176.688 177.584 -0.036 0.000 1.066 198 A CA -0.471 51.521 52.037 -0.074 0.000 0.730 198 A CB 0.950 19.910 19.000 -0.067 0.000 1.211 198 A HN 0.993 nan 8.150 nan 0.000 0.439 199 H N 5.683 124.670 119.070 -0.138 0.000 2.736 199 H HA 0.258 4.812 4.556 -0.002 0.000 0.271 199 H C -1.956 173.327 175.328 -0.073 0.000 1.184 199 H CA -2.082 53.886 56.048 -0.133 0.000 1.378 199 H CB 1.594 31.271 29.762 -0.143 0.000 1.428 199 H HN 0.478 nan 8.280 nan 0.000 0.500 200 P HA -0.220 nan 4.420 nan 0.000 0.216 200 P C 1.448 178.576 177.300 -0.287 0.000 1.153 200 P CA 1.628 64.611 63.100 -0.196 0.000 0.858 200 P CB 0.218 31.833 31.700 -0.140 0.000 0.789 201 A N 0.755 123.270 122.820 -0.510 0.000 1.927 201 A HA -0.203 4.116 4.320 -0.002 0.000 0.220 201 A C 2.203 179.622 177.584 -0.274 0.000 1.185 201 A CA 2.858 54.645 52.037 -0.416 0.000 0.639 201 A CB -1.410 17.286 19.000 -0.506 0.000 0.820 201 A HN 0.457 nan 8.150 nan 0.000 0.451 202 S N -2.628 112.884 115.700 -0.313 0.000 2.593 202 S HA 0.347 4.815 4.470 -0.002 0.000 0.236 202 S C 0.458 175.040 174.600 -0.030 0.000 0.991 202 S CA 0.692 58.863 58.200 -0.048 0.000 0.963 202 S CB -0.146 63.138 63.200 0.141 0.000 0.865 202 S HN 0.805 nan 8.310 nan 0.000 0.488 203 S N 1.198 116.850 115.700 -0.079 0.000 3.631 203 S HA -0.133 4.336 4.470 -0.002 0.000 0.366 203 S C 0.040 174.631 174.600 -0.014 0.000 0.993 203 S CA 0.949 59.122 58.200 -0.045 0.000 1.167 203 S CB -2.235 60.947 63.200 -0.031 0.000 0.909 203 S HN 0.767 nan 8.310 nan 0.000 0.478 204 T N 1.773 116.331 114.554 0.007 0.000 2.767 204 T HA 0.558 4.906 4.350 -0.002 0.000 0.284 204 T C -0.033 174.662 174.700 -0.007 0.000 0.973 204 T CA -0.515 61.597 62.100 0.020 0.000 0.996 204 T CB 1.375 70.282 68.868 0.064 0.000 0.927 204 T HN 0.239 nan 8.240 nan 0.000 0.456 205 K N 2.860 123.246 120.400 -0.022 0.000 2.613 205 K HA 0.632 4.951 4.320 -0.002 0.000 0.248 205 K C -1.673 174.901 176.600 -0.043 0.000 0.959 205 K CA -0.769 55.495 56.287 -0.038 0.000 0.855 205 K CB 1.318 33.799 32.500 -0.032 0.000 1.143 205 K HN 0.415 nan 8.250 nan 0.000 0.437 206 V N 2.945 122.822 119.914 -0.063 0.000 2.760 206 V HA 0.610 4.729 4.120 -0.002 0.000 0.309 206 V C -1.835 174.214 176.094 -0.076 0.000 1.077 206 V CA -0.519 61.743 62.300 -0.064 0.000 0.910 206 V CB 2.101 33.878 31.823 -0.076 0.000 1.008 206 V HN 0.867 nan 8.190 nan 0.000 0.424 207 D N 5.716 126.084 120.400 -0.054 0.000 2.344 207 D HA 0.524 5.163 4.640 -0.002 0.000 0.239 207 D C -0.854 175.428 176.300 -0.031 0.000 1.064 207 D CA -0.476 53.494 54.000 -0.050 0.000 0.829 207 D CB 1.435 42.219 40.800 -0.027 0.000 1.129 207 D HN 0.282 nan 8.370 nan 0.000 0.506 208 K N 2.149 122.526 120.400 -0.038 0.000 2.339 208 K HA 0.283 4.601 4.320 -0.002 0.000 0.264 208 K C -0.480 176.152 176.600 0.054 0.000 0.986 208 K CA -0.655 55.633 56.287 0.002 0.000 0.866 208 K CB 1.690 34.180 32.500 -0.016 0.000 1.103 208 K HN 0.321 nan 8.250 nan 0.000 0.441 209 K N 3.995 124.445 120.400 0.084 0.000 2.297 209 K HA 0.199 4.517 4.320 -0.002 0.000 0.286 209 K C 0.087 176.795 176.600 0.180 0.000 1.053 209 K CA -0.537 55.830 56.287 0.134 0.000 0.940 209 K CB 0.530 33.099 32.500 0.116 0.000 1.019 209 K HN 0.380 nan 8.250 nan 0.000 0.475 210 I N 5.594 126.312 120.570 0.246 0.000 2.349 210 I HA 0.043 4.212 4.170 -0.002 0.000 0.302 210 I C 0.341 176.733 176.117 0.458 0.000 1.180 210 I CA 0.314 61.784 61.300 0.284 0.000 1.405 210 I CB -0.457 37.651 38.000 0.179 0.000 1.474 210 I HN 0.539 nan 8.210 nan 0.000 0.632 211 E N 6.664 127.062 120.200 0.331 0.000 2.301 211 E HA 0.388 4.736 4.350 -0.002 0.000 0.275 211 E C -1.861 174.952 176.600 0.355 0.000 1.030 211 E CA -1.491 55.083 56.400 0.290 0.000 0.852 211 E CB 0.898 30.693 29.700 0.158 0.000 1.060 211 E HN 0.301 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 63.233 63.100 0.221 0.000 0.800 212 P CB 0.000 31.630 31.700 -0.117 0.000 0.726