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 2vvu_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGEQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMKT 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.133 176.117 0.026 0.000 1.063 16 I CA 0.000 61.311 61.300 0.019 0.000 1.566 16 I CB 0.000 38.001 38.000 0.002 0.000 1.214 17 V N 5.556 125.491 119.914 0.036 0.000 2.406 17 V HA 0.780 4.898 4.120 -0.003 0.000 0.272 17 V C 1.002 177.118 176.094 0.037 0.000 1.043 17 V CA 0.970 63.299 62.300 0.048 0.000 0.915 17 V CB 0.593 32.449 31.823 0.055 0.000 0.988 17 V HN 1.166 nan 8.190 nan 0.000 0.466 18 G N 4.040 112.860 108.800 0.033 0.000 2.584 18 G HA2 0.350 4.308 3.960 -0.003 0.000 0.229 18 G HA3 0.350 4.308 3.960 -0.003 0.000 0.229 18 G C 0.521 175.429 174.900 0.013 0.000 1.320 18 G CA -0.324 44.789 45.100 0.021 0.000 0.891 18 G HN 2.264 nan 8.290 nan 0.000 0.573 19 G N -1.124 107.682 108.800 0.009 0.000 2.525 19 G HA2 0.391 4.350 3.960 -0.003 0.000 0.248 19 G HA3 0.391 4.350 3.960 -0.003 0.000 0.248 19 G C 0.054 174.950 174.900 -0.007 0.000 1.238 19 G CA 1.693 46.794 45.100 0.002 0.000 0.926 19 G HN 2.726 nan 8.290 nan 0.000 0.574 20 Q N -0.721 119.067 119.800 -0.019 0.000 2.534 20 Q HA 0.607 4.945 4.340 -0.003 0.000 0.290 20 Q C -0.881 175.089 176.000 -0.049 0.000 0.991 20 Q CA -0.678 55.109 55.803 -0.027 0.000 0.783 20 Q CB 1.267 29.991 28.738 -0.022 0.000 1.470 20 Q HN 0.671 nan 8.270 nan 0.000 0.406 21 E N 0.583 120.752 120.200 -0.052 0.000 2.415 21 E HA 0.046 4.394 4.350 -0.003 0.000 0.263 21 E C -0.521 176.024 176.600 -0.092 0.000 0.995 21 E CA -0.032 56.322 56.400 -0.077 0.000 0.915 21 E CB 0.853 30.517 29.700 -0.060 0.000 0.951 21 E HN 0.467 nan 8.360 nan 0.000 0.449 22 c N 4.921 123.442 118.600 -0.133 0.000 2.648 22 c HA 0.038 4.606 4.570 -0.003 0.000 0.415 22 c C 0.629 174.645 174.090 -0.123 0.000 1.366 22 c CA -0.161 56.083 56.329 -0.142 0.000 1.756 22 c CB -0.847 41.542 42.510 -0.200 0.000 2.549 22 c HN 0.609 nan 8.230 nan 0.000 0.597 23 K N 3.137 123.475 120.400 -0.103 0.000 2.120 23 K HA 0.139 4.457 4.320 -0.003 0.000 0.245 23 K C 0.009 176.547 176.600 -0.103 0.000 1.024 23 K CA -0.275 55.962 56.287 -0.085 0.000 0.906 23 K CB 0.331 32.794 32.500 -0.062 0.000 1.051 23 K HN 0.687 nan 8.250 nan 0.000 0.491 24 D N -0.070 120.281 120.400 -0.081 0.000 2.472 24 D HA 0.061 4.699 4.640 -0.003 0.000 0.248 24 D C 0.836 177.072 176.300 -0.107 0.000 1.174 24 D CA 1.882 55.831 54.000 -0.084 0.000 0.883 24 D CB 0.085 40.851 40.800 -0.056 0.000 1.149 24 D HN 0.650 nan 8.370 nan 0.000 0.488 25 G N 3.370 112.084 108.800 -0.143 0.000 2.179 25 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.260 25 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.260 25 G C 0.884 175.624 174.900 -0.267 0.000 0.977 25 G CA 0.455 45.448 45.100 -0.178 0.000 0.641 25 G HN 0.607 nan 8.290 nan 0.000 0.533 26 E N -1.188 118.841 120.200 -0.284 0.000 2.447 26 E HA 0.194 4.542 4.350 -0.003 0.000 0.195 26 E C 0.695 176.949 176.600 -0.577 0.000 1.028 26 E CA 0.687 56.884 56.400 -0.339 0.000 0.876 26 E CB 0.325 29.908 29.700 -0.194 0.000 0.885 26 E HN 0.463 nan 8.360 nan 0.000 0.500 27 c N 1.858 120.074 118.600 -0.639 0.000 2.975 27 c HA 0.226 4.794 4.570 -0.003 0.000 0.234 27 c C -1.550 171.945 174.090 -0.992 0.000 1.666 27 c CA -1.014 54.786 56.329 -0.882 0.000 1.534 27 c CB 0.041 42.274 42.510 -0.462 0.000 2.642 27 c HN 0.279 nan 8.230 nan 0.000 0.516 28 P HA -0.060 nan 4.420 nan 0.000 0.229 28 P C 0.785 177.827 177.300 -0.430 0.000 1.160 28 P CA 1.100 63.816 63.100 -0.640 0.000 0.777 28 P CB -0.019 31.384 31.700 -0.495 0.000 0.814 29 W N -0.607 120.650 121.300 -0.072 0.000 3.256 29 W HA 0.383 5.041 4.660 -0.003 0.000 0.269 29 W C 0.643 177.163 176.519 0.002 0.000 1.310 29 W CA -0.671 56.650 57.345 -0.040 0.000 1.673 29 W CB -1.557 27.872 29.460 -0.051 0.000 1.115 29 W HN -0.136 nan 8.180 nan 0.000 0.686 30 Q N 2.539 122.318 119.800 -0.035 0.000 2.300 30 Q HA 0.410 4.748 4.340 -0.003 0.000 0.280 30 Q C -0.357 175.707 176.000 0.106 0.000 1.033 30 Q CA 0.479 56.325 55.803 0.073 0.000 0.903 30 Q CB 0.826 29.564 28.738 0.001 0.000 1.195 30 Q HN 0.269 nan 8.270 nan 0.000 0.386 31 A N 3.922 126.815 122.820 0.121 0.000 2.413 31 A HA 0.751 5.069 4.320 -0.003 0.000 0.307 31 A C -1.827 175.782 177.584 0.041 0.000 1.087 31 A CA -0.763 51.320 52.037 0.076 0.000 0.750 31 A CB 1.341 20.375 19.000 0.056 0.000 1.296 31 A HN 0.681 nan 8.150 nan 0.000 0.423 32 L N 1.528 122.725 121.223 -0.044 0.000 2.341 32 L HA 0.608 4.946 4.340 -0.003 0.000 0.278 32 L C -1.071 175.659 176.870 -0.234 0.000 1.005 32 L CA -0.337 54.401 54.840 -0.170 0.000 0.818 32 L CB 1.428 43.288 42.059 -0.332 0.000 1.259 32 L HN 0.625 nan 8.230 nan 0.000 0.418 33 L N 6.431 127.396 121.223 -0.430 0.000 2.290 33 L HA 0.462 4.801 4.340 -0.003 0.000 0.284 33 L C -0.108 176.469 176.870 -0.489 0.000 1.078 33 L CA -0.480 54.015 54.840 -0.576 0.000 0.815 33 L CB 0.794 42.175 42.059 -1.131 0.000 1.162 33 L HN 0.607 nan 8.230 nan 0.000 0.435 34 I N -0.410 120.173 120.570 0.021 0.000 2.404 34 I HA 0.471 4.639 4.170 -0.003 0.000 0.293 34 I C 0.054 176.441 176.117 0.449 0.000 0.992 34 I CA -0.797 60.631 61.300 0.213 0.000 1.149 34 I CB 1.408 39.459 38.000 0.084 0.000 1.315 34 I HN 0.455 nan 8.210 nan 0.000 0.446 35 N N 4.308 123.255 118.700 0.410 0.000 2.267 35 N HA -0.028 4.710 4.740 -0.003 0.000 0.226 35 N C 0.915 176.499 175.510 0.122 0.000 1.314 35 N CA 0.196 53.353 53.050 0.179 0.000 0.887 35 N CB 0.604 39.133 38.487 0.069 0.000 1.120 35 N HN 0.710 nan 8.380 nan 0.000 0.440 36 E N 0.430 120.665 120.200 0.057 0.000 2.085 36 E HA -0.189 4.159 4.350 -0.003 0.000 0.194 36 E C 0.415 177.034 176.600 0.031 0.000 0.994 36 E CA 0.834 57.256 56.400 0.037 0.000 0.801 36 E CB 0.116 29.820 29.700 0.007 0.000 0.743 36 E HN 0.423 nan 8.360 nan 0.000 0.453 37 E N 0.885 121.100 120.200 0.026 0.000 2.438 37 E HA -0.068 4.280 4.350 -0.003 0.000 0.192 37 E C -0.221 176.398 176.600 0.033 0.000 1.110 37 E CA -0.106 56.308 56.400 0.023 0.000 0.893 37 E CB -0.693 29.017 29.700 0.016 0.000 0.990 37 E HN 0.202 nan 8.360 nan 0.000 0.490 38 N N 1.117 119.846 118.700 0.050 0.000 2.714 38 N HA -0.215 4.523 4.740 -0.003 0.000 0.250 38 N C -0.744 174.789 175.510 0.039 0.000 1.117 38 N CA 0.816 53.893 53.050 0.045 0.000 0.719 38 N CB -0.699 37.800 38.487 0.020 0.000 1.081 38 N HN 0.410 nan 8.380 nan 0.000 0.557 39 E N 0.025 120.266 120.200 0.069 0.000 2.216 39 E HA 0.408 4.756 4.350 -0.003 0.000 0.279 39 E C 0.817 177.494 176.600 0.128 0.000 0.997 39 E CA -0.461 55.980 56.400 0.070 0.000 0.817 39 E CB 0.968 30.710 29.700 0.070 0.000 1.096 39 E HN 0.275 nan 8.360 nan 0.000 0.393 40 G N 1.716 110.536 108.800 0.033 0.000 2.406 40 G HA2 0.225 4.183 3.960 -0.003 0.000 0.251 40 G HA3 0.225 4.183 3.960 -0.003 0.000 0.251 40 G C -0.029 174.929 174.900 0.096 0.000 1.271 40 G CA -0.070 45.011 45.100 -0.032 0.000 0.859 40 G HN 0.633 nan 8.290 nan 0.000 0.540 41 F N -1.009 118.904 119.950 -0.061 0.000 2.883 41 F HA 0.514 5.038 4.527 -0.005 0.000 0.351 41 F C 0.247 176.014 175.800 -0.054 0.000 0.970 41 F CA -1.091 56.884 58.000 -0.041 0.000 1.130 41 F CB 0.310 39.286 39.000 -0.039 0.000 1.015 41 F HN 0.530 nan 8.300 nan 0.000 0.585 42 c N 0.898 119.019 118.600 -0.799 0.000 3.288 42 c HA 0.825 5.394 4.570 -0.003 0.000 0.318 42 c C 0.604 174.438 174.090 -0.427 0.000 1.356 42 c CA -0.443 55.563 56.329 -0.538 0.000 1.359 42 c CB 1.207 43.340 42.510 -0.628 0.000 1.688 42 c HN 0.700 nan 8.230 nan 0.000 0.467 43 G N 0.009 108.682 108.800 -0.211 0.000 2.521 43 G HA2 0.787 4.745 3.960 -0.003 0.000 0.323 43 G HA3 0.787 4.745 3.960 -0.003 0.000 0.323 43 G C -0.446 174.395 174.900 -0.098 0.000 1.211 43 G CA 0.048 45.089 45.100 -0.098 0.000 0.979 43 G HN 1.264 nan 8.290 nan 0.000 0.490 44 G N -1.733 107.059 108.800 -0.013 0.000 2.690 44 G HA2 0.567 4.525 3.960 -0.003 0.000 0.291 44 G HA3 0.567 4.525 3.960 -0.003 0.000 0.291 44 G C -1.218 173.746 174.900 0.106 0.000 1.403 44 G CA -0.404 44.712 45.100 0.027 0.000 0.864 44 G HN 0.633 nan 8.290 nan 0.000 0.480 45 T N 1.160 115.797 114.554 0.139 0.000 2.792 45 T HA 0.442 4.790 4.350 -0.003 0.000 0.280 45 T C 0.291 175.103 174.700 0.186 0.000 0.990 45 T CA -0.163 62.052 62.100 0.191 0.000 0.960 45 T CB 1.215 70.188 68.868 0.176 0.000 0.939 45 T HN 0.386 nan 8.240 nan 0.000 0.439 46 I N 3.733 124.433 120.570 0.217 0.000 2.533 46 I HA 0.088 4.257 4.170 -0.003 0.000 0.284 46 I C 1.059 177.284 176.117 0.181 0.000 1.109 46 I CA 0.118 61.537 61.300 0.198 0.000 1.412 46 I CB 0.647 38.772 38.000 0.209 0.000 1.396 46 I HN 0.608 nan 8.210 nan 0.000 0.543 47 L N 4.832 126.171 121.223 0.192 0.000 2.500 47 L HA 0.192 4.530 4.340 -0.003 0.000 0.219 47 L C 0.746 177.736 176.870 0.200 0.000 1.057 47 L CA 0.284 55.226 54.840 0.170 0.000 0.854 47 L CB 0.072 42.242 42.059 0.185 0.000 1.078 47 L HN 0.825 nan 8.230 nan 0.000 0.480 48 S N -2.016 113.861 115.700 0.294 0.000 2.694 48 S HA 0.073 4.541 4.470 -0.003 0.000 0.273 48 S C 0.418 175.228 174.600 0.351 0.000 1.180 48 S CA -0.242 58.195 58.200 0.394 0.000 0.864 48 S CB 1.079 64.485 63.200 0.344 0.000 1.198 48 S HN 0.264 nan 8.310 nan 0.000 0.499 49 E N 0.238 120.542 120.200 0.173 0.000 2.160 49 E HA -0.139 4.209 4.350 -0.003 0.000 0.195 49 E C 0.691 177.024 176.600 -0.445 0.000 0.991 49 E CA 1.529 57.699 56.400 -0.385 0.000 0.810 49 E CB -0.516 28.789 29.700 -0.659 0.000 0.742 49 E HN 0.542 nan 8.360 nan 0.000 0.466 50 F N -0.746 119.165 119.950 -0.066 0.000 2.704 50 F HA 0.303 4.828 4.527 -0.003 0.000 0.304 50 F C -0.098 175.421 175.800 -0.468 0.000 1.094 50 F CA -0.185 57.643 58.000 -0.287 0.000 1.275 50 F CB 0.514 39.276 39.000 -0.397 0.000 1.073 50 F HN -0.126 nan 8.300 nan 0.000 0.586 51 Y N 0.269 120.681 120.300 0.186 0.000 2.425 51 Y HA 0.561 5.109 4.550 -0.004 0.000 0.344 51 Y C -0.236 175.737 175.900 0.122 0.000 0.969 51 Y CA -1.378 56.808 58.100 0.144 0.000 1.052 51 Y CB 1.698 40.234 38.460 0.127 0.000 1.215 51 Y HN -0.364 nan 8.280 nan 0.000 0.451 52 I N 4.441 125.172 120.570 0.267 0.000 2.436 52 I HA 0.255 4.423 4.170 -0.003 0.000 0.289 52 I C -0.813 175.425 176.117 0.201 0.000 1.010 52 I CA -0.832 60.585 61.300 0.194 0.000 1.098 52 I CB 1.666 39.745 38.000 0.133 0.000 1.266 52 I HN 0.458 nan 8.210 nan 0.000 0.434 53 L N 6.355 127.688 121.223 0.182 0.000 2.312 53 L HA 0.626 4.965 4.340 -0.003 0.000 0.281 53 L C 0.092 177.038 176.870 0.127 0.000 1.070 53 L CA 0.890 55.837 54.840 0.179 0.000 0.805 53 L CB 1.440 43.612 42.059 0.188 0.000 1.174 53 L HN 0.781 nan 8.230 nan 0.000 0.434 54 T N 3.007 117.623 114.554 0.102 0.000 2.647 54 T HA 0.811 5.159 4.350 -0.003 0.000 0.295 54 T C -1.413 173.286 174.700 -0.001 0.000 1.126 54 T CA -0.117 61.998 62.100 0.025 0.000 1.040 54 T CB 1.199 70.039 68.868 -0.046 0.000 1.472 54 T HN 0.864 nan 8.240 nan 0.000 0.500 55 A N 0.635 123.409 122.820 -0.077 0.000 2.290 55 A HA 0.736 5.054 4.320 -0.003 0.000 0.310 55 A C 1.417 178.855 177.584 -0.243 0.000 1.202 55 A CA 0.199 52.166 52.037 -0.117 0.000 0.837 55 A CB 0.479 19.444 19.000 -0.060 0.000 1.139 55 A HN 1.163 nan 8.150 nan 0.000 0.509 56 A N 1.688 124.310 122.820 -0.330 0.000 1.917 56 A HA -0.233 4.085 4.320 -0.003 0.000 0.219 56 A C 1.853 179.100 177.584 -0.562 0.000 1.182 56 A CA 2.052 53.781 52.037 -0.515 0.000 0.633 56 A CB -1.106 17.392 19.000 -0.837 0.000 0.819 56 A HN 1.158 nan 8.150 nan 0.000 0.448 57 H N -1.605 117.032 119.070 -0.723 0.000 2.543 57 H HA -0.071 4.481 4.556 -0.005 0.000 0.286 57 H C 1.702 177.085 175.328 0.092 0.000 1.037 57 H CA 1.390 57.286 56.048 -0.253 0.000 1.250 57 H CB -0.805 28.823 29.762 -0.224 0.000 1.373 57 H HN 0.423 nan 8.280 nan 0.000 0.580 58 c N 1.005 119.305 118.600 -0.500 0.000 2.456 58 c HA 0.091 4.659 4.570 -0.003 0.000 0.279 58 c C 2.860 176.979 174.090 0.049 0.000 1.427 58 c CA 0.024 56.206 56.329 -0.245 0.000 1.778 58 c CB -0.948 41.379 42.510 -0.305 0.000 1.842 58 c HN 0.528 nan 8.230 nan 0.000 0.531 59 L N -1.261 119.973 121.223 0.019 0.000 2.395 59 L HA -0.030 4.308 4.340 -0.003 0.000 0.218 59 L C 0.773 177.588 176.870 -0.091 0.000 1.130 59 L CA 1.002 55.851 54.840 0.015 0.000 0.826 59 L CB -0.418 41.543 42.059 -0.163 0.000 0.941 59 L HN 0.369 nan 8.230 nan 0.000 0.451 60 Y N 0.949 121.299 120.300 0.083 0.000 2.976 60 Y HA 0.366 4.909 4.550 -0.010 0.000 0.389 60 Y C 1.263 177.190 175.900 0.044 0.000 1.072 60 Y CA -0.970 57.177 58.100 0.078 0.000 1.809 60 Y CB -0.975 37.546 38.460 0.102 0.000 1.736 60 Y HN 0.014 nan 8.280 nan 0.000 0.471 61 A N 0.827 123.539 122.820 -0.179 0.000 2.600 61 A HA -0.187 4.131 4.320 -0.003 0.000 0.253 61 A C 1.802 179.376 177.584 -0.017 0.000 0.997 61 A CA 0.499 52.400 52.037 -0.226 0.000 0.820 61 A CB 0.081 18.703 19.000 -0.630 0.000 0.888 61 A HN 0.767 nan 8.150 nan 0.000 0.508 62 K N 1.549 121.921 120.400 -0.048 0.000 1.977 62 K HA -0.143 4.175 4.320 -0.003 0.000 0.218 62 K C 0.447 176.985 176.600 -0.103 0.000 1.051 62 K CA 1.328 57.581 56.287 -0.057 0.000 0.953 62 K CB -0.082 32.386 32.500 -0.052 0.000 0.727 62 K HN 0.741 nan 8.250 nan 0.000 0.445 63 R N 0.025 120.471 120.500 -0.090 0.000 2.599 63 R HA 0.309 4.647 4.340 -0.003 0.000 0.295 63 R C -0.880 175.409 176.300 -0.017 0.000 0.963 63 R CA -0.602 55.402 56.100 -0.160 0.000 0.883 63 R CB 1.360 31.592 30.300 -0.115 0.000 1.171 63 R HN 0.195 nan 8.270 nan 0.000 0.450 64 F N -1.295 118.684 119.950 0.049 0.000 2.686 64 F HA 0.650 5.174 4.527 -0.006 0.000 0.311 64 F C -0.830 175.030 175.800 0.101 0.000 1.128 64 F CA -1.265 56.810 58.000 0.125 0.000 0.946 64 F CB 1.217 40.406 39.000 0.314 0.000 1.336 64 F HN 0.218 nan 8.300 nan 0.000 0.457 65 K N 0.637 121.318 120.400 0.469 0.000 2.279 65 K HA 0.880 5.198 4.320 -0.003 0.000 0.238 65 K C -1.691 175.089 176.600 0.301 0.000 1.084 65 K CA -1.363 55.127 56.287 0.337 0.000 0.885 65 K CB 2.513 35.113 32.500 0.167 0.000 1.319 65 K HN 0.459 nan 8.250 nan 0.000 0.494 66 V N 1.234 121.268 119.914 0.201 0.000 2.487 66 V HA 0.426 4.544 4.120 -0.003 0.000 0.298 66 V C -0.535 175.614 176.094 0.092 0.000 1.028 66 V CA -0.882 61.483 62.300 0.107 0.000 0.860 66 V CB 1.373 33.261 31.823 0.107 0.000 0.991 66 V HN 0.616 nan 8.190 nan 0.000 0.427 67 R N 3.486 124.001 120.500 0.024 0.000 2.460 67 R HA 0.854 5.192 4.340 -0.003 0.000 0.303 67 R C -0.926 175.387 176.300 0.021 0.000 0.968 67 R CA -0.349 55.766 56.100 0.024 0.000 0.889 67 R CB 2.026 32.303 30.300 -0.039 0.000 1.123 67 R HN 0.714 nan 8.270 nan 0.000 0.455 68 V N 0.243 120.193 119.914 0.060 0.000 3.155 68 V HA 0.775 4.893 4.120 -0.003 0.000 0.313 68 V C 0.583 176.712 176.094 0.059 0.000 1.162 68 V CA -0.009 62.328 62.300 0.061 0.000 1.048 68 V CB 1.439 33.300 31.823 0.064 0.000 1.092 68 V HN 0.959 nan 8.190 nan 0.000 0.447 69 G N 0.826 109.658 108.800 0.052 0.000 2.168 69 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.257 69 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.257 69 G C -0.211 174.715 174.900 0.043 0.000 0.997 69 G CA 0.779 45.902 45.100 0.037 0.000 0.708 69 G HN 1.387 nan 8.290 nan 0.000 0.520 70 D N -1.350 119.096 120.400 0.077 0.000 2.256 70 D HA 0.664 5.302 4.640 -0.003 0.000 0.246 70 D C 1.207 177.650 176.300 0.239 0.000 1.042 70 D CA -0.980 53.083 54.000 0.105 0.000 0.841 70 D CB 0.889 41.710 40.800 0.036 0.000 1.223 70 D HN 0.111 nan 8.370 nan 0.000 0.470 71 R N 1.837 122.445 120.500 0.179 0.000 2.394 71 R HA 0.233 4.571 4.340 -0.003 0.000 0.220 71 R C -0.008 176.423 176.300 0.218 0.000 0.887 71 R CA -0.200 55.992 56.100 0.153 0.000 1.034 71 R CB 0.511 30.820 30.300 0.015 0.000 1.179 71 R HN 0.215 nan 8.270 nan 0.000 0.561 72 N N 0.478 119.295 118.700 0.194 0.000 2.607 72 N HA -0.011 4.727 4.740 -0.003 0.000 0.271 72 N C 0.336 175.906 175.510 0.101 0.000 1.142 72 N CA -0.001 53.137 53.050 0.147 0.000 0.810 72 N CB 1.488 40.019 38.487 0.072 0.000 1.306 72 N HN 0.030 nan 8.380 nan 0.000 0.536 73 T N -0.517 114.096 114.554 0.098 0.000 2.946 73 T HA -0.080 4.268 4.350 -0.003 0.000 0.271 73 T C 0.744 175.448 174.700 0.006 0.000 1.104 73 T CA 1.243 63.339 62.100 -0.006 0.000 1.114 73 T CB 0.017 68.848 68.868 -0.062 0.000 0.867 73 T HN 0.513 nan 8.240 nan 0.000 0.513 74 E N 0.242 120.460 120.200 0.029 0.000 2.481 74 E HA 0.151 4.499 4.350 -0.003 0.000 0.198 74 E C 0.609 177.220 176.600 0.018 0.000 1.027 74 E CA -0.150 56.263 56.400 0.021 0.000 0.900 74 E CB 0.359 30.074 29.700 0.026 0.000 0.993 74 E HN 0.441 nan 8.360 nan 0.000 0.482 75 Q N 1.877 121.690 119.800 0.021 0.000 2.337 75 Q HA 0.069 4.407 4.340 -0.003 0.000 0.260 75 Q C -1.305 174.704 176.000 0.014 0.000 0.982 75 Q CA -0.368 55.446 55.803 0.017 0.000 0.734 75 Q CB 1.265 30.015 28.738 0.020 0.000 1.272 75 Q HN -0.002 nan 8.270 nan 0.000 0.461 76 E N 3.283 123.488 120.200 0.008 0.000 2.081 76 E HA -0.043 4.305 4.350 -0.003 0.000 0.270 76 E C 0.462 177.065 176.600 0.006 0.000 1.180 76 E CA 0.078 56.481 56.400 0.005 0.000 0.926 76 E CB 1.123 30.823 29.700 0.001 0.000 1.035 76 E HN 0.643 nan 8.360 nan 0.000 0.418 77 E N 3.070 123.275 120.200 0.008 0.000 2.046 77 E HA -0.089 4.259 4.350 -0.003 0.000 0.190 77 E C 1.123 177.725 176.600 0.003 0.000 0.982 77 E CA 1.607 58.011 56.400 0.006 0.000 0.800 77 E CB 0.010 29.715 29.700 0.008 0.000 0.756 77 E HN 0.711 nan 8.360 nan 0.000 0.449 78 G N -1.926 106.876 108.800 0.003 0.000 2.273 78 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.162 78 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.162 78 G C 0.863 175.764 174.900 0.003 0.000 1.006 78 G CA 0.205 45.306 45.100 0.001 0.000 0.704 78 G HN 0.543 nan 8.290 nan 0.000 0.487 79 G N -0.019 108.785 108.800 0.007 0.000 2.939 79 G HA2 0.440 4.398 3.960 -0.003 0.000 0.216 79 G HA3 0.440 4.398 3.960 -0.003 0.000 0.216 79 G C 0.435 175.346 174.900 0.019 0.000 1.125 79 G CA 0.492 45.599 45.100 0.012 0.000 0.766 79 G HN 0.462 nan 8.290 nan 0.000 0.541 80 E N 0.365 120.574 120.200 0.015 0.000 2.459 80 E HA 0.446 4.794 4.350 -0.003 0.000 0.264 80 E C 0.141 176.753 176.600 0.019 0.000 1.055 80 E CA 0.902 57.312 56.400 0.018 0.000 0.957 80 E CB 0.811 30.514 29.700 0.005 0.000 0.952 80 E HN 0.339 nan 8.360 nan 0.000 0.448 81 A N 1.549 124.391 122.820 0.037 0.000 2.512 81 A HA 0.466 4.784 4.320 -0.003 0.000 0.294 81 A C -1.444 176.180 177.584 0.066 0.000 1.054 81 A CA -0.750 51.303 52.037 0.027 0.000 0.756 81 A CB 1.128 20.172 19.000 0.073 0.000 1.293 81 A HN 0.282 nan 8.150 nan 0.000 0.395 82 V N 4.248 124.143 119.914 -0.032 0.000 2.398 82 V HA 0.464 4.582 4.120 -0.003 0.000 0.286 82 V C -0.387 175.659 176.094 -0.080 0.000 1.026 82 V CA -0.375 61.928 62.300 0.005 0.000 0.868 82 V CB 1.310 33.128 31.823 -0.008 0.000 0.982 82 V HN 0.876 nan 8.190 nan 0.000 0.443 83 H N 3.258 122.340 119.070 0.020 0.000 2.489 83 H HA 0.450 5.004 4.556 -0.003 0.000 0.343 83 H C -0.491 174.863 175.328 0.044 0.000 1.086 83 H CA -0.542 55.520 56.048 0.024 0.000 1.198 83 H CB 2.236 32.011 29.762 0.021 0.000 1.490 83 H HN 0.673 nan 8.280 nan 0.000 0.504 84 E N 1.763 122.032 120.200 0.115 0.000 2.319 84 E HA 0.210 4.558 4.350 -0.003 0.000 0.268 84 E C -0.336 176.319 176.600 0.091 0.000 1.050 84 E CA -0.759 55.690 56.400 0.081 0.000 0.878 84 E CB 1.795 31.510 29.700 0.026 0.000 1.066 84 E HN 0.204 nan 8.360 nan 0.000 0.406 85 V N 3.083 123.031 119.914 0.056 0.000 2.408 85 V HA -0.025 4.093 4.120 -0.003 0.000 0.267 85 V C 1.299 177.391 176.094 -0.004 0.000 1.047 85 V CA 0.243 62.569 62.300 0.043 0.000 0.937 85 V CB 0.953 32.796 31.823 0.034 0.000 0.999 85 V HN 0.811 nan 8.190 nan 0.000 0.472 86 E N 4.284 124.484 120.200 0.000 0.000 2.076 86 E HA -0.019 4.329 4.350 -0.003 0.000 0.190 86 E C 0.046 176.627 176.600 -0.030 0.000 0.979 86 E CA 0.942 57.326 56.400 -0.026 0.000 0.807 86 E CB 0.588 30.261 29.700 -0.046 0.000 0.761 86 E HN 0.579 nan 8.360 nan 0.000 0.454 87 V N 0.972 120.878 119.914 -0.013 0.000 2.925 87 V HA 0.362 4.481 4.120 -0.003 0.000 0.311 87 V C -0.610 175.509 176.094 0.042 0.000 1.104 87 V CA -1.045 61.257 62.300 0.004 0.000 0.954 87 V CB 1.972 33.801 31.823 0.009 0.000 1.022 87 V HN -0.115 nan 8.190 nan 0.000 0.427 88 V N 4.423 124.361 119.914 0.039 0.000 2.384 88 V HA 0.534 4.652 4.120 -0.003 0.000 0.287 88 V C -0.405 175.741 176.094 0.087 0.000 1.020 88 V CA -0.260 62.086 62.300 0.077 0.000 0.850 88 V CB 1.605 33.459 31.823 0.052 0.000 0.987 88 V HN 0.739 nan 8.190 nan 0.000 0.436 89 I N 5.065 125.715 120.570 0.134 0.000 2.428 89 I HA 0.407 4.575 4.170 -0.003 0.000 0.279 89 I C 0.110 176.398 176.117 0.286 0.000 1.040 89 I CA -0.322 61.073 61.300 0.158 0.000 1.171 89 I CB 0.953 39.002 38.000 0.082 0.000 1.312 89 I HN 0.515 nan 8.210 nan 0.000 0.470 90 K N 4.725 125.259 120.400 0.223 0.000 2.174 90 K HA 0.221 4.539 4.320 -0.003 0.000 0.275 90 K C 0.078 176.832 176.600 0.258 0.000 1.015 90 K CA -0.586 55.824 56.287 0.204 0.000 0.933 90 K CB 0.808 33.381 32.500 0.121 0.000 1.025 90 K HN 0.458 nan 8.250 nan 0.000 0.463 91 H N 3.909 123.002 119.070 0.038 0.000 3.026 91 H HA -0.040 4.509 4.556 -0.011 0.000 0.289 91 H C 0.489 175.828 175.328 0.018 0.000 1.022 91 H CA 0.393 56.378 56.048 -0.105 0.000 1.477 91 H CB 0.684 30.145 29.762 -0.502 0.000 1.510 91 H HN 0.713 nan 8.280 nan 0.000 0.535 92 N N 4.363 123.058 118.700 -0.008 0.000 2.585 92 N HA -0.131 4.607 4.740 -0.003 0.000 0.188 92 N C 0.814 176.355 175.510 0.053 0.000 1.102 92 N CA 0.762 53.843 53.050 0.052 0.000 0.920 92 N CB -0.097 38.392 38.487 0.003 0.000 0.963 92 N HN 0.541 nan 8.380 nan 0.000 0.447 93 R N -1.090 119.479 120.500 0.115 0.000 2.362 93 R HA 0.155 4.494 4.340 -0.003 0.000 0.227 93 R C -0.273 175.943 176.300 -0.140 0.000 0.905 93 R CA -0.495 55.454 56.100 -0.252 0.000 1.067 93 R CB -0.053 29.632 30.300 -1.025 0.000 1.078 93 R HN 0.218 nan 8.270 nan 0.000 0.516 94 F N 1.387 121.326 119.950 -0.019 0.000 2.471 94 F HA 0.168 4.696 4.527 0.003 0.000 0.353 94 F C 0.022 175.820 175.800 -0.004 0.000 1.113 94 F CA 0.614 58.633 58.000 0.031 0.000 1.262 94 F CB 1.121 40.146 39.000 0.042 0.000 1.146 94 F HN -0.304 nan 8.300 nan 0.000 0.578 95 T N 5.350 119.139 114.554 -1.276 0.000 2.916 95 T HA 0.180 4.528 4.350 -0.003 0.000 0.305 95 T C 0.609 174.422 174.700 -1.478 0.000 1.119 95 T CA -0.754 60.614 62.100 -1.220 0.000 1.008 95 T CB 1.760 70.334 68.868 -0.490 0.000 1.129 95 T HN 0.870 nan 8.240 nan 0.000 0.480 96 K N 1.267 121.075 120.400 -0.987 0.000 2.147 96 K HA -0.110 4.208 4.320 -0.003 0.000 0.205 96 K C 1.377 177.823 176.600 -0.257 0.000 1.049 96 K CA 1.692 57.627 56.287 -0.586 0.000 0.936 96 K CB 0.109 32.391 32.500 -0.362 0.000 0.722 96 K HN 0.467 nan 8.250 nan 0.000 0.446 97 E N -0.504 119.542 120.200 -0.257 0.000 2.077 97 E HA -0.144 4.204 4.350 -0.003 0.000 0.193 97 E C 1.859 178.403 176.600 -0.093 0.000 0.989 97 E CA 1.968 58.291 56.400 -0.129 0.000 0.800 97 E CB -0.098 29.531 29.700 -0.118 0.000 0.746 97 E HN 0.572 nan 8.360 nan 0.000 0.452 98 T N -4.648 109.821 114.554 -0.142 0.000 2.978 98 T HA 0.019 4.368 4.350 -0.003 0.000 0.248 98 T C 0.427 175.110 174.700 -0.029 0.000 1.018 98 T CA 0.002 62.057 62.100 -0.075 0.000 1.026 98 T CB -0.167 68.680 68.868 -0.036 0.000 1.032 98 T HN 0.088 nan 8.240 nan 0.000 0.485 99 Y N 1.389 121.506 120.300 -0.305 0.000 4.538 99 Y HA -0.168 4.382 4.550 0.001 0.000 0.225 99 Y C 0.380 176.352 175.900 0.121 0.000 1.074 99 Y CA 0.441 58.482 58.100 -0.098 0.000 1.942 99 Y CB -2.114 36.113 38.460 -0.389 0.000 1.618 99 Y HN 0.436 nan 8.280 nan 0.000 0.642 100 D N -0.603 119.894 120.400 0.161 0.000 2.329 100 D HA 0.290 4.928 4.640 -0.003 0.000 0.246 100 D C 0.433 176.950 176.300 0.362 0.000 1.111 100 D CA 0.088 54.210 54.000 0.204 0.000 0.941 100 D CB 0.159 41.068 40.800 0.182 0.000 1.169 100 D HN 0.044 nan 8.370 nan 0.000 0.441 101 F N -0.077 119.935 119.950 0.103 0.000 3.027 101 F HA -0.230 4.310 4.527 0.021 0.000 0.276 101 F C 0.390 176.095 175.800 -0.158 0.000 0.967 101 F CA 0.330 58.218 58.000 -0.187 0.000 0.929 101 F CB -1.293 37.458 39.000 -0.415 0.000 0.873 101 F HN 0.298 nan 8.300 nan 0.000 0.787 102 D N 2.225 122.692 120.400 0.111 0.000 2.558 102 D HA 0.468 5.107 4.640 -0.003 0.000 0.221 102 D C -0.033 176.189 176.300 -0.129 0.000 1.143 102 D CA 0.279 54.319 54.000 0.067 0.000 1.010 102 D CB 0.068 41.021 40.800 0.256 0.000 1.068 102 D HN 0.470 nan 8.370 nan 0.000 0.511 103 I N 0.583 120.981 120.570 -0.288 0.000 2.841 103 I HA 0.709 4.878 4.170 -0.003 0.000 0.298 103 I C -2.010 173.992 176.117 -0.193 0.000 1.304 103 I CA -0.605 60.520 61.300 -0.293 0.000 1.019 103 I CB 1.863 39.510 38.000 -0.590 0.000 1.282 103 I HN 0.235 nan 8.210 nan 0.000 0.432 104 A N 5.566 128.405 122.820 0.031 0.000 2.589 104 A HA 0.728 5.046 4.320 -0.003 0.000 0.296 104 A C -2.033 175.744 177.584 0.323 0.000 1.062 104 A CA -0.489 51.687 52.037 0.232 0.000 0.686 104 A CB 1.735 20.795 19.000 0.099 0.000 1.282 104 A HN 0.449 nan 8.150 nan 0.000 0.404 105 V N 2.024 122.170 119.914 0.386 0.000 2.513 105 V HA 0.567 4.685 4.120 -0.003 0.000 0.299 105 V C -0.429 175.812 176.094 0.246 0.000 1.035 105 V CA -0.396 62.072 62.300 0.280 0.000 0.889 105 V CB 1.460 33.389 31.823 0.176 0.000 0.988 105 V HN 0.718 nan 8.190 nan 0.000 0.440 106 L N 4.758 126.131 121.223 0.250 0.000 2.322 106 L HA 0.651 4.989 4.340 -0.003 0.000 0.281 106 L C 0.047 177.027 176.870 0.183 0.000 1.014 106 L CA -0.510 54.456 54.840 0.210 0.000 0.815 106 L CB 1.577 43.756 42.059 0.201 0.000 1.247 106 L HN 0.536 nan 8.230 nan 0.000 0.421 107 R N 3.199 123.745 120.500 0.077 0.000 2.407 107 R HA 0.617 4.955 4.340 -0.003 0.000 0.303 107 R C -1.186 175.076 176.300 -0.064 0.000 0.981 107 R CA -0.641 55.358 56.100 -0.168 0.000 0.905 107 R CB 1.057 31.212 30.300 -0.243 0.000 1.099 107 R HN 0.607 nan 8.270 nan 0.000 0.459 108 L N 5.001 126.205 121.223 -0.032 0.000 2.312 108 L HA 0.267 4.605 4.340 -0.003 0.000 0.281 108 L C 1.424 178.381 176.870 0.146 0.000 1.070 108 L CA -0.463 54.431 54.840 0.091 0.000 0.805 108 L CB 1.611 43.722 42.059 0.087 0.000 1.174 108 L HN 0.693 nan 8.230 nan 0.000 0.434 109 K N 0.666 121.135 120.400 0.115 0.000 2.020 109 K HA -0.111 4.208 4.320 -0.003 0.000 0.212 109 K C 0.530 177.250 176.600 0.199 0.000 1.050 109 K CA 1.611 57.955 56.287 0.094 0.000 0.929 109 K CB -0.095 32.437 32.500 0.053 0.000 0.714 109 K HN 0.772 nan 8.250 nan 0.000 0.443 110 T N 0.667 115.369 114.554 0.247 0.000 2.859 110 T HA 0.336 4.684 4.350 -0.003 0.000 0.281 110 T C -2.648 172.192 174.700 0.235 0.000 1.005 110 T CA -2.384 59.870 62.100 0.257 0.000 1.025 110 T CB 1.920 70.856 68.868 0.112 0.000 0.977 110 T HN -0.104 nan 8.240 nan 0.000 0.458 111 P HA 0.306 nan 4.420 nan 0.000 0.272 111 P C -0.301 176.793 177.300 -0.343 0.000 1.223 111 P CA -0.571 62.105 63.100 -0.706 0.000 0.784 111 P CB 0.716 31.819 31.700 -0.996 0.000 0.923 112 I N 1.307 121.538 120.570 -0.566 0.000 2.575 112 I HA 0.079 4.247 4.170 -0.003 0.000 0.285 112 I C 0.885 176.685 176.117 -0.530 0.000 1.085 112 I CA 0.402 61.412 61.300 -0.484 0.000 1.403 112 I CB 0.351 38.085 38.000 -0.444 0.000 1.409 112 I HN 0.203 nan 8.210 nan 0.000 0.557 113 T N 6.745 121.126 114.554 -0.288 0.000 2.753 113 T HA 0.370 4.718 4.350 -0.003 0.000 0.297 113 T C -0.233 174.378 174.700 -0.148 0.000 0.981 113 T CA -0.377 61.561 62.100 -0.269 0.000 0.956 113 T CB -0.147 68.659 68.868 -0.104 0.000 0.936 113 T HN 0.063 nan 8.240 nan 0.000 0.463 114 F N 4.510 124.441 119.950 -0.033 0.000 2.471 114 F HA 0.524 5.049 4.527 -0.004 0.000 0.353 114 F C 1.307 177.099 175.800 -0.014 0.000 1.113 114 F CA -0.775 57.213 58.000 -0.020 0.000 1.262 114 F CB 0.333 39.327 39.000 -0.010 0.000 1.146 114 F HN 0.571 nan 8.300 nan 0.000 0.578 115 R N 1.285 121.897 120.500 0.186 0.000 2.835 115 R HA 0.515 4.853 4.340 -0.003 0.000 0.271 115 R C -1.186 175.143 176.300 0.048 0.000 1.013 115 R CA -1.317 54.835 56.100 0.088 0.000 0.876 115 R CB 0.509 30.844 30.300 0.058 0.000 1.348 115 R HN 0.349 nan 8.270 nan 0.000 0.453 116 M N 2.742 122.353 119.600 0.019 0.000 2.274 116 M HA 0.023 4.501 4.480 -0.003 0.000 0.377 116 M C -0.214 176.073 176.300 -0.022 0.000 1.428 116 M CA 1.062 56.357 55.300 -0.009 0.000 0.907 116 M CB -0.820 31.774 32.600 -0.011 0.000 1.974 116 M HN 0.763 nan 8.290 nan 0.000 0.479 117 N N 1.838 120.499 118.700 -0.065 0.000 2.863 117 N HA -0.154 4.584 4.740 -0.003 0.000 0.245 117 N C -1.252 174.215 175.510 -0.073 0.000 1.001 117 N CA 1.100 54.091 53.050 -0.098 0.000 0.901 117 N CB -1.224 37.224 38.487 -0.066 0.000 1.124 117 N HN 0.494 nan 8.380 nan 0.000 0.582 118 V N -0.017 119.887 119.914 -0.017 0.000 2.398 118 V HA 0.860 4.978 4.120 -0.003 0.000 0.282 118 V C -0.039 176.110 176.094 0.092 0.000 1.014 118 V CA -0.141 62.195 62.300 0.061 0.000 0.838 118 V CB 1.569 33.470 31.823 0.130 0.000 1.018 118 V HN 0.376 nan 8.190 nan 0.000 0.432 119 A N 6.768 129.576 122.820 -0.021 0.000 2.608 119 A HA 0.986 5.304 4.320 -0.003 0.000 0.292 119 A C -3.325 174.185 177.584 -0.124 0.000 1.066 119 A CA -1.225 50.648 52.037 -0.274 0.000 0.676 119 A CB 2.372 21.241 19.000 -0.217 0.000 1.277 119 A HN 0.458 nan 8.150 nan 0.000 0.413 120 P HA 0.556 nan 4.420 nan 0.000 0.284 120 P C -0.271 177.039 177.300 0.017 0.000 1.258 120 P CA -0.070 62.991 63.100 -0.065 0.000 0.824 120 P CB 1.594 33.194 31.700 -0.167 0.000 1.038 121 A N 1.582 124.361 122.820 -0.068 0.000 2.279 121 A HA 0.463 4.781 4.320 -0.003 0.000 0.303 121 A C 0.035 177.467 177.584 -0.254 0.000 1.108 121 A CA -0.411 51.372 52.037 -0.423 0.000 0.830 121 A CB -0.000 18.546 19.000 -0.757 0.000 1.106 121 A HN 0.628 nan 8.150 nan 0.000 0.493 122 C N 1.319 120.416 119.300 -0.337 0.000 2.536 122 C HA 0.492 4.950 4.460 -0.003 0.000 0.396 122 C C 0.898 175.891 174.990 0.004 0.000 1.279 122 C CA -0.461 58.434 59.018 -0.205 0.000 2.148 122 C CB -0.985 26.502 27.740 -0.421 0.000 2.584 122 C HN 0.724 nan 8.230 nan 0.000 0.579 123 L N 1.763 123.044 121.223 0.096 0.000 2.567 123 L HA 0.438 4.776 4.340 -0.003 0.000 0.238 123 L C 0.696 177.731 176.870 0.276 0.000 1.168 123 L CA -0.210 54.739 54.840 0.181 0.000 0.817 123 L CB 0.146 42.284 42.059 0.132 0.000 1.409 123 L HN 0.614 nan 8.230 nan 0.000 0.502 124 E N 0.348 120.608 120.200 0.099 0.000 2.204 124 E HA 0.148 4.496 4.350 -0.003 0.000 0.276 124 E C 0.301 176.962 176.600 0.102 0.000 0.974 124 E CA -0.419 56.022 56.400 0.069 0.000 0.815 124 E CB 1.849 31.552 29.700 0.005 0.000 1.119 124 E HN 0.461 nan 8.360 nan 0.000 0.393 125 R N 3.109 123.647 120.500 0.063 0.000 2.062 125 R HA -0.153 4.186 4.340 -0.003 0.000 0.231 125 R C 0.858 177.161 176.300 0.004 0.000 1.136 125 R CA 2.064 58.183 56.100 0.033 0.000 0.948 125 R CB -0.011 30.301 30.300 0.020 0.000 0.845 125 R HN 0.474 nan 8.270 nan 0.000 0.430 126 D N -0.350 120.059 120.400 0.015 0.000 2.123 126 D HA -0.211 4.427 4.640 -0.003 0.000 0.196 126 D C 1.405 177.697 176.300 -0.013 0.000 0.992 126 D CA 1.194 55.188 54.000 -0.010 0.000 0.833 126 D CB -0.541 40.261 40.800 0.004 0.000 0.954 126 D HN 0.398 nan 8.370 nan 0.000 0.455 127 W N 1.824 123.025 121.300 -0.165 0.000 2.363 127 W HA -0.105 4.552 4.660 -0.004 0.000 0.296 127 W C 2.344 178.691 176.519 -0.286 0.000 1.212 127 W CA 2.212 59.419 57.345 -0.231 0.000 1.260 127 W CB -0.275 29.030 29.460 -0.259 0.000 1.131 127 W HN -0.030 nan 8.180 nan 0.000 0.530 128 A N 0.116 122.836 122.820 -0.166 0.000 1.902 128 A HA -0.213 4.106 4.320 -0.003 0.000 0.217 128 A C 1.797 179.128 177.584 -0.422 0.000 1.181 128 A CA 1.923 53.739 52.037 -0.367 0.000 0.623 128 A CB -0.828 18.104 19.000 -0.113 0.000 0.818 128 A HN 0.457 nan 8.150 nan 0.000 0.443 129 E N 0.390 120.411 120.200 -0.299 0.000 2.077 129 E HA -0.116 4.232 4.350 -0.003 0.000 0.193 129 E C 1.514 177.906 176.600 -0.346 0.000 0.989 129 E CA 1.365 57.588 56.400 -0.295 0.000 0.800 129 E CB -0.131 29.450 29.700 -0.199 0.000 0.746 129 E HN 0.704 nan 8.360 nan 0.000 0.452 130 S N 0.274 115.757 115.700 -0.362 0.000 2.767 130 S HA 0.113 4.581 4.470 -0.003 0.000 0.253 130 S C 0.893 175.207 174.600 -0.476 0.000 1.082 130 S CA -0.179 57.812 58.200 -0.349 0.000 1.148 130 S CB 0.146 63.196 63.200 -0.250 0.000 0.808 130 S HN 0.142 nan 8.310 nan 0.000 0.466 131 M N 0.224 119.451 119.600 -0.622 0.000 2.792 131 M HA -0.225 4.253 4.480 -0.003 0.000 0.144 131 M C 1.299 177.029 176.300 -0.951 0.000 0.701 131 M CA 2.261 56.995 55.300 -0.944 0.000 0.545 131 M CB -3.275 28.921 32.600 -0.674 0.000 2.012 131 M HN 0.803 nan 8.290 nan 0.000 0.267 132 T N -2.387 111.811 114.554 -0.593 0.000 3.086 132 T HA 0.209 4.557 4.350 -0.003 0.000 0.250 132 T C 0.882 175.413 174.700 -0.282 0.000 1.074 132 T CA -0.128 61.730 62.100 -0.404 0.000 0.988 132 T CB 0.404 69.089 68.868 -0.305 0.000 0.988 132 T HN 0.479 nan 8.240 nan 0.000 0.530 133 Q N 1.284 120.925 119.800 -0.264 0.000 2.500 133 Q HA 0.318 4.656 4.340 -0.003 0.000 0.215 133 Q C 0.890 176.927 176.000 0.061 0.000 1.062 133 Q CA -0.163 55.608 55.803 -0.052 0.000 0.996 133 Q CB 1.034 29.802 28.738 0.049 0.000 1.239 133 Q HN 0.302 nan 8.270 nan 0.000 0.578 134 K N -0.054 120.405 120.400 0.098 0.000 2.167 134 K HA -0.019 4.299 4.320 -0.003 0.000 0.203 134 K C 0.805 177.517 176.600 0.186 0.000 1.052 134 K CA 1.099 57.459 56.287 0.120 0.000 0.956 134 K CB 0.301 32.836 32.500 0.058 0.000 0.735 134 K HN 0.780 nan 8.250 nan 0.000 0.451 135 T N -2.407 112.248 114.554 0.169 0.000 2.900 135 T HA 0.613 4.961 4.350 -0.003 0.000 0.303 135 T C -0.222 174.443 174.700 -0.059 0.000 1.142 135 T CA -0.954 61.156 62.100 0.017 0.000 1.007 135 T CB 2.255 71.123 68.868 0.000 0.000 1.156 135 T HN 0.080 nan 8.240 nan 0.000 0.490 136 G N 1.002 109.621 108.800 -0.302 0.000 2.600 136 G HA2 0.696 4.655 3.960 -0.003 0.000 0.303 136 G HA3 0.696 4.655 3.960 -0.003 0.000 0.303 136 G C -1.228 173.451 174.900 -0.370 0.000 1.253 136 G CA -1.000 43.846 45.100 -0.424 0.000 0.974 136 G HN 0.768 nan 8.290 nan 0.000 0.483 137 I N 0.886 121.242 120.570 -0.357 0.000 2.406 137 I HA 0.442 4.611 4.170 -0.003 0.000 0.290 137 I C -0.314 175.711 176.117 -0.154 0.000 0.999 137 I CA -0.912 60.300 61.300 -0.148 0.000 1.124 137 I CB 1.017 39.047 38.000 0.051 0.000 1.289 137 I HN 0.245 nan 8.210 nan 0.000 0.441 138 V N 6.490 126.379 119.914 -0.041 0.000 2.715 138 V HA 0.850 4.969 4.120 -0.003 0.000 0.310 138 V C -0.253 175.884 176.094 0.073 0.000 1.054 138 V CA -0.098 62.253 62.300 0.085 0.000 0.928 138 V CB 2.146 34.107 31.823 0.229 0.000 1.007 138 V HN 0.978 nan 8.190 nan 0.000 0.437 139 S N 3.674 119.425 115.700 0.086 0.000 2.588 139 S HA 1.036 5.504 4.470 -0.003 0.000 0.275 139 S C -0.392 174.214 174.600 0.009 0.000 1.130 139 S CA -0.171 58.037 58.200 0.014 0.000 0.855 139 S CB 1.771 64.965 63.200 -0.010 0.000 1.116 139 S HN 2.069 nan 8.310 nan 0.000 0.472 140 G N -0.237 108.516 108.800 -0.080 0.000 2.338 140 G HA2 0.456 4.414 3.960 -0.003 0.000 0.295 140 G HA3 0.456 4.414 3.960 -0.003 0.000 0.295 140 G C -1.204 173.610 174.900 -0.144 0.000 1.461 140 G CA -0.861 44.215 45.100 -0.040 0.000 0.817 140 G HN 0.528 nan 8.290 nan 0.000 0.556 141 F N 1.455 121.392 119.950 -0.021 0.000 2.645 141 F HA 0.391 4.916 4.527 -0.004 0.000 0.300 141 F C 1.787 177.579 175.800 -0.015 0.000 1.115 141 F CA 0.169 58.157 58.000 -0.020 0.000 1.355 141 F CB 0.510 39.493 39.000 -0.028 0.000 1.026 141 F HN 0.614 nan 8.300 nan 0.000 0.536 142 G N 0.229 109.099 108.800 0.116 0.000 2.621 142 G HA2 0.289 4.247 3.960 -0.003 0.000 0.271 142 G HA3 0.289 4.247 3.960 -0.003 0.000 0.271 142 G C 0.153 175.077 174.900 0.041 0.000 1.236 142 G CA -0.772 44.372 45.100 0.074 0.000 0.958 142 G HN 0.131 nan 8.290 nan 0.000 0.512 143 R N -1.446 119.063 120.500 0.016 0.000 2.817 143 R HA 0.103 4.441 4.340 -0.003 0.000 0.264 143 R C 1.525 177.813 176.300 -0.021 0.000 1.009 143 R CA 0.954 57.037 56.100 -0.028 0.000 1.133 143 R CB 0.228 30.488 30.300 -0.067 0.000 1.013 143 R HN 0.664 nan 8.270 nan 0.000 0.453 144 T N -1.996 112.533 114.554 -0.042 0.000 3.040 144 T HA 0.091 4.439 4.350 -0.003 0.000 0.250 144 T C 0.387 175.178 174.700 0.152 0.000 1.058 144 T CA -0.092 62.039 62.100 0.051 0.000 0.988 144 T CB -0.115 68.810 68.868 0.095 0.000 0.993 144 T HN 0.786 nan 8.240 nan 0.000 0.519 148 K N 1.303 121.717 120.400 0.024 0.000 2.522 148 K HA 0.204 4.522 4.320 -0.003 0.000 0.194 148 K C 0.714 177.244 176.600 -0.117 0.000 1.026 148 K CA 0.369 56.656 56.287 0.000 0.000 1.119 148 K CB 0.926 33.467 32.500 0.069 0.000 0.856 148 K HN 0.130 nan 8.250 nan 0.000 0.513 149 G N 1.811 110.353 108.800 -0.430 0.000 2.546 149 G HA2 0.115 4.073 3.960 -0.003 0.000 0.239 149 G HA3 0.115 4.073 3.960 -0.003 0.000 0.239 149 G C -0.398 174.326 174.900 -0.293 0.000 1.476 149 G CA -0.409 44.250 45.100 -0.735 0.000 1.064 149 G HN 0.248 nan 8.290 nan 0.000 0.561 150 E N -0.857 119.206 120.200 -0.228 0.000 2.393 150 E HA 0.280 4.628 4.350 -0.003 0.000 0.273 150 E C -1.003 175.571 176.600 -0.044 0.000 0.918 150 E CA -0.928 55.421 56.400 -0.085 0.000 0.773 150 E CB 1.215 30.892 29.700 -0.037 0.000 1.275 150 E HN 0.380 nan 8.360 nan 0.000 0.451 151 Q N 0.945 120.745 119.800 0.001 0.000 2.333 151 Q HA 0.036 4.375 4.340 -0.003 0.000 0.299 151 Q C -0.009 176.023 176.000 0.054 0.000 1.067 151 Q CA 0.337 56.163 55.803 0.039 0.000 0.943 151 Q CB 0.672 29.448 28.738 0.063 0.000 1.233 151 Q HN 0.546 nan 8.270 nan 0.000 0.401 152 S N 0.789 116.534 115.700 0.076 0.000 2.499 152 S HA 0.132 4.600 4.470 -0.003 0.000 0.279 152 S C 1.194 175.882 174.600 0.146 0.000 1.219 152 S CA -0.269 57.978 58.200 0.078 0.000 1.062 152 S CB 0.823 64.046 63.200 0.039 0.000 0.978 152 S HN 0.638 nan 8.310 nan 0.000 0.489 153 T N 2.811 117.437 114.554 0.121 0.000 3.007 153 T HA 0.107 4.455 4.350 -0.003 0.000 0.270 153 T C 0.757 175.583 174.700 0.210 0.000 1.107 153 T CA 0.650 62.844 62.100 0.157 0.000 1.118 153 T CB -0.202 68.719 68.868 0.088 0.000 0.889 153 T HN 0.593 nan 8.240 nan 0.000 0.506 154 R N 0.574 121.139 120.500 0.108 0.000 2.474 154 R HA 0.537 4.875 4.340 -0.003 0.000 0.295 154 R C -0.904 175.269 176.300 -0.211 0.000 0.980 154 R CA -1.084 55.025 56.100 0.015 0.000 0.934 154 R CB 1.189 31.478 30.300 -0.017 0.000 1.101 154 R HN 0.147 nan 8.270 nan 0.000 0.469 155 L N 3.539 124.477 121.223 -0.476 0.000 2.500 155 L HA 0.088 4.426 4.340 -0.003 0.000 0.272 155 L C -0.593 176.024 176.870 -0.421 0.000 1.149 155 L CA 0.858 55.175 54.840 -0.872 0.000 0.897 155 L CB -0.119 41.427 42.059 -0.856 0.000 1.178 155 L HN 0.433 nan 8.230 nan 0.000 0.473 156 K N 6.644 126.838 120.400 -0.343 0.000 2.118 156 K HA 0.698 5.016 4.320 -0.003 0.000 0.254 156 K C -0.460 176.053 176.600 -0.145 0.000 0.961 156 K CA -0.672 55.505 56.287 -0.183 0.000 0.876 156 K CB 1.780 34.215 32.500 -0.108 0.000 1.077 156 K HN 0.761 nan 8.250 nan 0.000 0.440 157 M N 0.678 120.223 119.600 -0.092 0.000 2.658 157 M HA 0.695 5.173 4.480 -0.003 0.000 0.295 157 M C -1.646 174.641 176.300 -0.022 0.000 1.248 157 M CA -1.283 53.986 55.300 -0.052 0.000 0.843 157 M CB 1.894 34.461 32.600 -0.055 0.000 1.749 157 M HN 0.481 nan 8.290 nan 0.000 0.464 158 L N 0.823 122.045 121.223 -0.001 0.000 2.526 158 L HA 0.486 4.824 4.340 -0.003 0.000 0.263 158 L C -1.403 175.468 176.870 0.003 0.000 0.943 158 L CA -0.033 54.812 54.840 0.008 0.000 0.859 158 L CB 2.472 44.544 42.059 0.023 0.000 1.313 158 L HN 0.966 nan 8.230 nan 0.000 0.406 159 E N 3.648 123.848 120.200 0.001 0.000 2.180 159 E HA 0.503 4.852 4.350 -0.003 0.000 0.283 159 E C -1.024 175.566 176.600 -0.018 0.000 1.061 159 E CA -0.527 55.865 56.400 -0.014 0.000 0.861 159 E CB 0.882 30.584 29.700 0.003 0.000 1.056 159 E HN 0.559 nan 8.360 nan 0.000 0.407 160 V N 2.797 122.678 119.914 -0.056 0.000 2.448 160 V HA 0.568 4.686 4.120 -0.003 0.000 0.295 160 V C -2.563 173.479 176.094 -0.088 0.000 1.025 160 V CA -2.806 59.471 62.300 -0.038 0.000 0.859 160 V CB 1.194 33.015 31.823 -0.003 0.000 0.988 160 V HN 0.558 nan 8.190 nan 0.000 0.431 161 P HA 0.268 nan 4.420 nan 0.000 0.271 161 P C -0.884 176.391 177.300 -0.041 0.000 1.218 161 P CA 0.099 63.191 63.100 -0.013 0.000 0.780 161 P CB 0.168 31.894 31.700 0.043 0.000 0.901 162 Y N 0.654 120.961 120.300 0.013 0.000 2.511 162 Y HA 0.131 4.678 4.550 -0.004 0.000 0.332 162 Y C 0.803 176.669 175.900 -0.056 0.000 1.177 162 Y CA 0.556 58.647 58.100 -0.016 0.000 1.422 162 Y CB 0.138 38.554 38.460 -0.072 0.000 1.271 162 Y HN 0.041 nan 8.280 nan 0.000 0.550 163 V N 4.759 124.704 119.914 0.051 0.000 2.398 163 V HA 0.127 4.245 4.120 -0.003 0.000 0.286 163 V C -0.059 175.972 176.094 -0.104 0.000 1.026 163 V CA -1.335 60.881 62.300 -0.140 0.000 0.868 163 V CB 1.414 32.948 31.823 -0.482 0.000 0.982 163 V HN 0.798 nan 8.190 nan 0.000 0.443 164 D N 4.743 125.078 120.400 -0.108 0.000 2.423 164 D HA -0.042 4.596 4.640 -0.003 0.000 0.238 164 D C 1.023 177.276 176.300 -0.077 0.000 1.142 164 D CA -0.347 53.608 54.000 -0.075 0.000 0.884 164 D CB 1.328 42.092 40.800 -0.061 0.000 1.199 164 D HN 0.549 nan 8.370 nan 0.000 0.438 165 R N 2.266 122.738 120.500 -0.046 0.000 2.096 165 R HA -0.162 4.176 4.340 -0.003 0.000 0.235 165 R C 1.555 177.844 176.300 -0.019 0.000 1.127 165 R CA 1.086 57.171 56.100 -0.024 0.000 0.968 165 R CB -0.034 30.258 30.300 -0.013 0.000 0.861 165 R HN 0.481 nan 8.270 nan 0.000 0.440 166 N N 0.020 118.707 118.700 -0.021 0.000 2.106 166 N HA -0.099 4.639 4.740 -0.003 0.000 0.188 166 N C 1.746 177.256 175.510 0.001 0.000 1.029 166 N CA 1.576 54.623 53.050 -0.006 0.000 0.848 166 N CB -0.317 38.166 38.487 -0.006 0.000 1.007 166 N HN 0.120 nan 8.380 nan 0.000 0.423 167 S N 0.450 116.138 115.700 -0.020 0.000 2.370 167 S HA -0.155 4.313 4.470 -0.003 0.000 0.226 167 S C 2.255 176.856 174.600 0.003 0.000 1.033 167 S CA 0.907 59.104 58.200 -0.006 0.000 1.011 167 S CB -0.528 62.641 63.200 -0.052 0.000 0.852 167 S HN 0.509 nan 8.310 nan 0.000 0.457 168 c N 2.171 120.727 118.600 -0.073 0.000 2.418 168 c HA -0.132 4.436 4.570 -0.003 0.000 0.280 168 c C 2.554 176.684 174.090 0.066 0.000 1.223 168 c CA 1.221 57.530 56.329 -0.035 0.000 1.736 168 c CB -1.217 41.257 42.510 -0.060 0.000 2.056 168 c HN 0.562 nan 8.230 nan 0.000 0.459 169 K N 0.137 120.570 120.400 0.056 0.000 2.059 169 K HA -0.210 4.108 4.320 -0.003 0.000 0.212 169 K C 1.835 178.487 176.600 0.086 0.000 1.050 169 K CA 1.916 58.250 56.287 0.079 0.000 0.927 169 K CB -0.511 32.022 32.500 0.056 0.000 0.714 169 K HN 0.551 nan 8.250 nan 0.000 0.447 170 L N 1.147 122.414 121.223 0.073 0.000 2.083 170 L HA -0.175 4.163 4.340 -0.003 0.000 0.209 170 L C 2.529 179.455 176.870 0.093 0.000 1.083 170 L CA 1.479 56.362 54.840 0.071 0.000 0.752 170 L CB -0.591 41.504 42.059 0.060 0.000 0.899 170 L HN 0.245 nan 8.230 nan 0.000 0.433 171 S N -2.309 113.472 115.700 0.136 0.000 2.603 171 S HA -0.027 4.441 4.470 -0.003 0.000 0.229 171 S C 0.932 175.616 174.600 0.140 0.000 0.972 171 S CA 0.159 58.452 58.200 0.154 0.000 0.935 171 S CB -0.173 63.195 63.200 0.279 0.000 0.769 171 S HN 0.271 nan 8.310 nan 0.000 0.536 172 S N 0.282 116.072 115.700 0.151 0.000 2.473 172 S HA 0.491 4.959 4.470 -0.003 0.000 0.307 172 S C 0.654 175.347 174.600 0.154 0.000 1.094 172 S CA -0.673 57.652 58.200 0.209 0.000 1.070 172 S CB 1.530 64.903 63.200 0.288 0.000 1.019 172 S HN 0.276 nan 8.310 nan 0.000 0.480 173 S N 3.589 119.369 115.700 0.134 0.000 2.547 173 S HA 0.181 4.649 4.470 -0.003 0.000 0.235 173 S C -0.244 174.124 174.600 -0.386 0.000 0.980 173 S CA 0.567 58.675 58.200 -0.153 0.000 0.941 173 S CB -0.411 62.608 63.200 -0.301 0.000 0.763 173 S HN 0.653 nan 8.310 nan 0.000 0.532 174 F N -0.068 119.942 119.950 0.100 0.000 2.593 174 F HA 0.517 5.041 4.527 -0.006 0.000 0.320 174 F C -0.016 175.852 175.800 0.113 0.000 1.060 174 F CA -1.493 56.531 58.000 0.040 0.000 0.940 174 F CB 0.987 39.907 39.000 -0.134 0.000 1.268 174 F HN -0.092 nan 8.300 nan 0.000 0.475 175 I N 3.763 124.475 120.570 0.238 0.000 2.556 175 I HA 0.209 4.377 4.170 -0.003 0.000 0.284 175 I C -0.927 175.343 176.117 0.254 0.000 1.114 175 I CA -0.192 61.217 61.300 0.181 0.000 1.418 175 I CB 0.208 38.273 38.000 0.108 0.000 1.394 175 I HN 0.269 nan 8.210 nan 0.000 0.552 176 I N 7.632 128.337 120.570 0.226 0.000 2.328 176 I HA 0.195 4.363 4.170 -0.003 0.000 0.287 176 I C 0.778 176.980 176.117 0.141 0.000 1.012 176 I CA -0.297 61.143 61.300 0.234 0.000 1.195 176 I CB 0.686 38.793 38.000 0.179 0.000 1.350 176 I HN 0.619 nan 8.210 nan 0.000 0.464 177 T N 2.910 117.540 114.554 0.127 0.000 2.770 177 T HA 0.183 4.531 4.350 -0.003 0.000 0.281 177 T C 0.881 175.596 174.700 0.025 0.000 0.981 177 T CA -0.373 61.759 62.100 0.053 0.000 0.955 177 T CB 1.217 70.091 68.868 0.010 0.000 1.060 177 T HN 0.465 nan 8.240 nan 0.000 0.531 178 Q N 0.335 120.118 119.800 -0.028 0.000 2.488 178 Q HA 0.050 4.388 4.340 -0.003 0.000 0.211 178 Q C 1.007 176.954 176.000 -0.089 0.000 0.967 178 Q CA 0.471 56.244 55.803 -0.050 0.000 0.926 178 Q CB -0.204 28.490 28.738 -0.073 0.000 0.992 178 Q HN 0.596 nan 8.270 nan 0.000 0.506 179 N N -0.211 118.419 118.700 -0.117 0.000 2.314 179 N HA 0.124 4.863 4.740 -0.003 0.000 0.200 179 N C 0.073 175.637 175.510 0.089 0.000 1.135 179 N CA 0.299 53.285 53.050 -0.106 0.000 0.835 179 N CB 0.480 38.841 38.487 -0.210 0.000 0.989 179 N HN 0.247 nan 8.380 nan 0.000 0.478 180 M N 0.330 119.991 119.600 0.101 0.000 2.518 180 M HA 0.461 4.939 4.480 -0.003 0.000 0.300 180 M C -1.187 175.219 176.300 0.176 0.000 1.175 180 M CA -1.010 54.361 55.300 0.118 0.000 0.890 180 M CB 2.497 35.174 32.600 0.128 0.000 1.710 180 M HN -0.062 nan 8.290 nan 0.000 0.453 181 F N -0.869 119.090 119.950 0.015 0.000 2.626 181 F HA 0.800 5.324 4.527 -0.004 0.000 0.311 181 F C -1.458 174.332 175.800 -0.017 0.000 1.088 181 F CA -1.173 56.819 58.000 -0.015 0.000 0.949 181 F CB 0.856 39.846 39.000 -0.017 0.000 1.322 181 F HN 0.474 nan 8.300 nan 0.000 0.461 182 c N 2.477 121.149 118.600 0.121 0.000 2.365 182 c HA 0.950 5.519 4.570 -0.003 0.000 0.351 182 c C 0.204 174.343 174.090 0.082 0.000 1.240 182 c CA 0.231 56.561 56.329 0.001 0.000 2.062 182 c CB 0.229 42.663 42.510 -0.126 0.000 2.387 182 c HN 1.067 nan 8.230 nan 0.000 0.537 183 A N 2.551 125.418 122.820 0.077 0.000 2.572 183 A HA 0.965 5.284 4.320 -0.003 0.000 0.295 183 A C -0.056 177.636 177.584 0.180 0.000 1.072 183 A CA 0.400 52.458 52.037 0.035 0.000 0.691 183 A CB 1.173 20.033 19.000 -0.234 0.000 1.291 183 A HN 2.165 nan 8.150 nan 0.000 0.404 184 G N -0.181 108.710 108.800 0.152 0.000 2.317 184 G HA2 0.251 4.209 3.960 -0.003 0.000 0.196 184 G HA3 0.251 4.209 3.960 -0.003 0.000 0.196 184 G C 1.123 176.175 174.900 0.253 0.000 1.255 184 G CA 0.779 45.996 45.100 0.195 0.000 1.243 184 G HN 2.261 nan 8.290 nan 0.000 0.535 185 T N -0.454 114.047 114.554 -0.089 0.000 2.873 185 T HA -0.313 4.035 4.350 -0.003 0.000 0.258 185 T C 1.286 175.964 174.700 -0.036 0.000 1.024 185 T CA 2.544 64.608 62.100 -0.061 0.000 1.165 185 T CB -0.493 68.355 68.868 -0.033 0.000 0.827 185 T HN 0.884 nan 8.240 nan 0.000 0.495 186 K N 1.778 122.168 120.400 -0.017 0.000 2.484 186 K HA -0.045 4.274 4.320 -0.003 0.000 0.280 186 K C 0.061 176.658 176.600 -0.006 0.000 1.013 186 K CA -0.035 56.250 56.287 -0.003 0.000 1.029 186 K CB 0.314 32.821 32.500 0.013 0.000 0.902 186 K HN 0.223 nan 8.250 nan 0.000 0.481 187 Q N 4.051 123.850 119.800 -0.002 0.000 3.026 187 Q HA 0.094 4.432 4.340 -0.003 0.000 0.258 187 Q C -0.977 175.031 176.000 0.013 0.000 1.388 187 Q CA 0.591 56.395 55.803 0.002 0.000 1.000 187 Q CB 0.063 28.802 28.738 0.001 0.000 1.634 187 Q HN 0.532 nan 8.270 nan 0.000 0.571 188 E N 0.915 121.126 120.200 0.018 0.000 2.321 188 E HA 0.492 4.840 4.350 -0.003 0.000 0.278 188 E C -1.394 175.229 176.600 0.039 0.000 0.902 188 E CA -0.504 55.913 56.400 0.029 0.000 0.758 188 E CB 1.886 31.604 29.700 0.029 0.000 1.213 188 E HN 0.156 nan 8.360 nan 0.000 0.426 189 D N 0.365 120.793 120.400 0.046 0.000 2.926 189 D HA 0.372 5.010 4.640 -0.003 0.000 0.282 189 D C -1.551 174.783 176.300 0.057 0.000 1.201 189 D CA -0.301 53.735 54.000 0.059 0.000 0.735 189 D CB 1.071 41.892 40.800 0.034 0.000 1.257 189 D HN 0.461 nan 8.370 nan 0.000 0.428 190 A N -0.021 122.839 122.820 0.066 0.000 2.296 190 A HA 0.685 5.004 4.320 -0.003 0.000 0.264 190 A C 0.320 177.906 177.584 0.004 0.000 1.097 190 A CA 0.132 52.192 52.037 0.038 0.000 0.811 190 A CB 0.474 19.484 19.000 0.016 0.000 1.072 190 A HN 0.756 nan 8.150 nan 0.000 0.495 191 c N -1.646 116.957 118.600 0.004 0.000 3.258 191 c HA 0.601 5.169 4.570 -0.003 0.000 0.376 191 c C -0.553 173.547 174.090 0.015 0.000 1.869 191 c CA -0.393 55.939 56.329 0.004 0.000 1.189 191 c CB 0.786 43.301 42.510 0.010 0.000 2.230 191 c HN 1.064 nan 8.230 nan 0.000 0.432 192 Q N 0.478 120.290 119.800 0.021 0.000 2.271 192 Q HA 0.454 4.792 4.340 -0.003 0.000 0.273 192 Q C 0.741 176.772 176.000 0.053 0.000 1.051 192 Q CA 1.970 57.799 55.803 0.043 0.000 0.901 192 Q CB 0.240 28.999 28.738 0.035 0.000 1.174 192 Q HN 1.771 nan 8.270 nan 0.000 0.385 193 G N 3.924 112.768 108.800 0.073 0.000 2.218 193 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.216 193 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.216 193 G C 0.451 175.378 174.900 0.045 0.000 0.994 193 G CA 0.184 45.323 45.100 0.065 0.000 0.637 193 G HN 0.667 nan 8.290 nan 0.000 0.505 194 D N 0.787 121.214 120.400 0.046 0.000 2.327 194 D HA 0.173 4.811 4.640 -0.003 0.000 0.205 194 D C 1.415 177.734 176.300 0.030 0.000 0.989 194 D CA 0.678 54.703 54.000 0.042 0.000 0.873 194 D CB 0.089 40.913 40.800 0.039 0.000 0.955 194 D HN 0.320 nan 8.370 nan 0.000 0.515 195 S N -0.479 115.249 115.700 0.048 0.000 2.571 195 S HA 0.202 4.670 4.470 -0.003 0.000 0.298 195 S C 1.554 176.151 174.600 -0.005 0.000 1.280 195 S CA 1.060 59.311 58.200 0.085 0.000 1.052 195 S CB 0.688 64.037 63.200 0.248 0.000 0.799 195 S HN 0.513 nan 8.310 nan 0.000 0.501 196 G N 2.221 111.027 108.800 0.011 0.000 2.284 196 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.247 196 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.247 196 G C 0.478 175.395 174.900 0.027 0.000 1.012 196 G CA 0.180 45.262 45.100 -0.030 0.000 0.618 196 G HN 1.162 nan 8.290 nan 0.000 0.521 197 G N 0.864 109.694 108.800 0.050 0.000 2.651 197 G HA2 0.574 4.532 3.960 -0.003 0.000 0.260 197 G HA3 0.574 4.532 3.960 -0.003 0.000 0.260 197 G C -2.067 172.937 174.900 0.173 0.000 1.216 197 G CA -0.275 44.885 45.100 0.101 0.000 0.913 197 G HN 0.346 nan 8.290 nan 0.000 0.535 198 P HA 0.144 nan 4.420 nan 0.000 0.275 198 P C -0.722 176.759 177.300 0.302 0.000 1.228 198 P CA 0.002 63.252 63.100 0.249 0.000 0.786 198 P CB 0.846 32.719 31.700 0.289 0.000 0.927 199 H N 2.191 121.385 119.070 0.208 0.000 2.823 199 H HA 0.489 5.044 4.556 -0.002 0.000 0.332 199 H C -1.419 173.992 175.328 0.138 0.000 0.980 199 H CA -0.732 55.418 56.048 0.169 0.000 1.286 199 H CB 1.320 31.183 29.762 0.168 0.000 1.541 199 H HN 0.214 nan 8.280 nan 0.000 0.521 200 V N 2.492 122.368 119.914 -0.063 0.000 2.962 200 V HA 0.706 4.824 4.120 -0.003 0.000 0.313 200 V C -0.460 175.663 176.094 0.048 0.000 1.099 200 V CA -0.745 61.583 62.300 0.048 0.000 0.971 200 V CB 1.941 33.747 31.823 -0.029 0.000 1.028 200 V HN 0.737 nan 8.190 nan 0.000 0.430 201 T N 2.718 117.373 114.554 0.167 0.000 2.841 201 T HA 0.525 4.873 4.350 -0.003 0.000 0.285 201 T C -0.412 174.393 174.700 0.174 0.000 0.991 201 T CA -0.467 61.730 62.100 0.162 0.000 0.966 201 T CB 1.486 70.474 68.868 0.199 0.000 0.962 201 T HN 0.958 nan 8.240 nan 0.000 0.438 202 R N 2.651 123.161 120.500 0.017 0.000 2.390 202 R HA 0.540 4.878 4.340 -0.003 0.000 0.291 202 R C -1.413 174.934 176.300 0.077 0.000 1.070 202 R CA -0.393 55.567 56.100 -0.233 0.000 1.014 202 R CB 0.406 30.418 30.300 -0.479 0.000 1.007 202 R HN 0.575 nan 8.270 nan 0.000 0.466 203 F N 4.353 124.326 119.950 0.039 0.000 2.579 203 F HA 0.268 4.793 4.527 -0.003 0.000 0.325 203 F C -0.594 175.276 175.800 0.117 0.000 1.162 203 F CA -0.726 57.336 58.000 0.104 0.000 0.946 203 F CB 1.204 40.322 39.000 0.196 0.000 1.211 203 F HN 0.683 nan 8.300 nan 0.000 0.447 204 K N 6.148 126.212 120.400 -0.561 0.000 3.490 204 K HA -0.260 4.058 4.320 -0.003 0.000 0.273 204 K C -0.296 176.235 176.600 -0.115 0.000 0.916 204 K CA 1.213 57.293 56.287 -0.345 0.000 0.718 204 K CB -0.988 31.300 32.500 -0.354 0.000 1.477 204 K HN 0.888 nan 8.250 nan 0.000 0.452 205 D N -2.315 118.007 120.400 -0.131 0.000 3.046 205 D HA -0.144 4.495 4.640 -0.003 0.000 0.210 205 D C -0.275 176.005 176.300 -0.034 0.000 1.124 205 D CA 1.963 55.920 54.000 -0.071 0.000 0.986 205 D CB -0.964 39.836 40.800 -0.001 0.000 1.118 205 D HN 0.479 nan 8.370 nan 0.000 0.416 206 T N 0.241 114.771 114.554 -0.041 0.000 2.823 206 T HA 0.511 4.859 4.350 -0.003 0.000 0.279 206 T C -0.244 174.330 174.700 -0.210 0.000 0.998 206 T CA -0.438 61.629 62.100 -0.056 0.000 0.994 206 T CB 1.250 70.104 68.868 -0.024 0.000 0.960 206 T HN -0.101 nan 8.240 nan 0.000 0.448 207 Y N 1.751 121.871 120.300 -0.300 0.000 2.341 207 Y HA 0.607 5.155 4.550 -0.004 0.000 0.337 207 Y C -0.426 175.113 175.900 -0.601 0.000 1.014 207 Y CA -1.077 56.823 58.100 -0.333 0.000 1.111 207 Y CB 0.913 39.078 38.460 -0.492 0.000 1.194 207 Y HN 0.540 nan 8.280 nan 0.000 0.462 208 F N 1.414 121.352 119.950 -0.020 0.000 2.520 208 F HA 0.503 5.027 4.527 -0.004 0.000 0.322 208 F C -0.475 175.318 175.800 -0.013 0.000 1.103 208 F CA -1.368 56.629 58.000 -0.004 0.000 0.926 208 F CB 1.427 40.492 39.000 0.108 0.000 1.154 208 F HN 0.056 nan 8.300 nan 0.000 0.453 209 V N 2.210 122.201 119.914 0.130 0.000 2.529 209 V HA 0.105 4.223 4.120 -0.003 0.000 0.292 209 V C 0.686 176.918 176.094 0.230 0.000 1.028 209 V CA 0.659 63.040 62.300 0.135 0.000 1.074 209 V CB 0.507 32.403 31.823 0.121 0.000 0.958 209 V HN 1.040 nan 8.190 nan 0.000 0.481 210 T N 0.481 115.217 114.554 0.303 0.000 2.958 210 T HA 0.471 4.819 4.350 -0.003 0.000 0.256 210 T C 0.608 175.539 174.700 0.385 0.000 0.983 210 T CA 0.408 62.691 62.100 0.304 0.000 0.924 210 T CB 0.789 69.845 68.868 0.315 0.000 1.136 210 T HN 1.006 nan 8.240 nan 0.000 0.506 211 G N 0.502 109.586 108.800 0.473 0.000 2.623 211 G HA2 0.647 4.606 3.960 -0.003 0.000 0.290 211 G HA3 0.647 4.606 3.960 -0.003 0.000 0.290 211 G C -2.084 173.050 174.900 0.390 0.000 1.437 211 G CA -0.964 44.424 45.100 0.480 0.000 0.798 211 G HN 0.304 nan 8.290 nan 0.000 0.488 212 I N 0.738 121.491 120.570 0.306 0.000 2.436 212 I HA 0.285 4.453 4.170 -0.003 0.000 0.289 212 I C 0.185 176.396 176.117 0.157 0.000 1.010 212 I CA -1.082 60.358 61.300 0.233 0.000 1.098 212 I CB 2.276 40.374 38.000 0.162 0.000 1.266 212 I HN 0.196 nan 8.210 nan 0.000 0.434 213 V N 5.243 125.230 119.914 0.121 0.000 2.539 213 V HA -0.069 4.050 4.120 -0.003 0.000 0.300 213 V C 0.886 176.930 176.094 -0.084 0.000 1.019 213 V CA 0.837 63.037 62.300 -0.166 0.000 1.160 213 V CB 0.713 32.492 31.823 -0.073 0.000 0.901 213 V HN 0.979 nan 8.190 nan 0.000 0.481 214 S N 5.142 120.707 115.700 -0.225 0.000 2.942 214 S HA 0.356 4.824 4.470 -0.003 0.000 0.220 214 S C -0.106 174.554 174.600 0.100 0.000 0.945 214 S CA 0.052 58.297 58.200 0.074 0.000 0.851 214 S CB 0.538 63.815 63.200 0.128 0.000 0.820 214 S HN 0.881 nan 8.310 nan 0.000 0.624 215 W N -0.080 121.049 121.300 -0.284 0.000 3.066 215 W HA 0.656 5.317 4.660 0.001 0.000 0.330 215 W C -0.730 175.612 176.519 -0.295 0.000 1.253 215 W CA -0.782 56.358 57.345 -0.343 0.000 1.187 215 W CB 0.383 29.515 29.460 -0.547 0.000 1.434 215 W HN 0.493 nan 8.180 nan 0.000 0.572 216 G N 0.334 109.116 108.800 -0.030 0.000 2.698 216 G HA2 0.472 4.430 3.960 -0.003 0.000 0.293 216 G HA3 0.472 4.430 3.960 -0.003 0.000 0.293 216 G C -1.796 173.140 174.900 0.060 0.000 1.437 216 G CA -0.901 44.147 45.100 -0.087 0.000 0.852 216 G HN 0.399 nan 8.290 nan 0.000 0.499 217 E N 0.854 121.101 120.200 0.078 0.000 1.924 217 E HA 0.458 4.806 4.350 -0.003 0.000 0.261 217 E C 0.807 177.435 176.600 0.046 0.000 1.088 217 E CA 0.448 56.908 56.400 0.100 0.000 0.909 217 E CB 0.761 30.570 29.700 0.182 0.000 1.112 217 E HN 1.294 nan 8.360 nan 0.000 0.425 221 A N 1.595 124.412 122.820 -0.005 0.000 2.829 221 A HA -0.248 4.070 4.320 -0.003 0.000 0.267 221 A C 1.206 178.771 177.584 -0.032 0.000 1.370 221 A CA 2.089 54.118 52.037 -0.013 0.000 0.900 221 A CB -1.389 17.616 19.000 0.009 0.000 1.044 221 A HN 0.930 nan 8.150 nan 0.000 0.691 222 R N -1.168 119.310 120.500 -0.038 0.000 0.865 222 R HA 0.298 4.636 4.340 -0.003 0.000 0.047 222 R C 2.032 178.281 176.300 -0.086 0.000 0.427 222 R CA 0.444 56.517 56.100 -0.043 0.000 2.156 222 R CB -0.668 29.616 30.300 -0.027 0.000 0.472 222 R HN 1.347 nan 8.270 nan 0.000 0.800 223 G N 1.037 109.734 108.800 -0.172 0.000 2.340 223 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.302 223 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.302 223 G C -0.037 174.710 174.900 -0.255 0.000 1.027 223 G CA 1.396 46.392 45.100 -0.174 0.000 0.695 223 G HN 0.229 nan 8.290 nan 0.000 0.541 224 K N -0.931 119.269 120.400 -0.333 0.000 2.328 224 K HA 0.641 4.959 4.320 -0.003 0.000 0.246 224 K C -0.936 175.386 176.600 -0.463 0.000 0.955 224 K CA -0.732 55.390 56.287 -0.274 0.000 0.817 224 K CB 1.788 34.231 32.500 -0.095 0.000 1.208 224 K HN 0.153 nan 8.250 nan 0.000 0.432 225 Y N -1.128 119.150 120.300 -0.036 0.000 2.630 225 Y HA 0.475 5.023 4.550 -0.004 0.000 0.337 225 Y C 1.000 176.832 175.900 -0.112 0.000 1.051 225 Y CA -0.991 57.082 58.100 -0.045 0.000 1.121 225 Y CB 1.454 39.896 38.460 -0.030 0.000 1.299 225 Y HN 0.689 nan 8.280 nan 0.000 0.498 226 G N 1.588 110.456 108.800 0.112 0.000 2.390 226 G HA2 0.504 4.462 3.960 -0.003 0.000 0.270 226 G HA3 0.504 4.462 3.960 -0.003 0.000 0.270 226 G C -0.886 173.900 174.900 -0.189 0.000 1.211 226 G CA -0.400 44.660 45.100 -0.067 0.000 0.842 226 G HN 0.335 nan 8.290 nan 0.000 0.519 227 I N 1.652 121.829 120.570 -0.655 0.000 2.377 227 I HA 0.395 4.563 4.170 -0.003 0.000 0.293 227 I C -0.811 174.780 176.117 -0.877 0.000 0.987 227 I CA -0.963 59.832 61.300 -0.842 0.000 1.185 227 I CB 1.039 38.010 38.000 -1.716 0.000 1.341 227 I HN 0.405 nan 8.210 nan 0.000 0.455 228 Y N 2.367 122.207 120.300 -0.767 0.000 2.512 228 Y HA 0.316 4.865 4.550 -0.003 0.000 0.348 228 Y C 0.697 176.278 175.900 -0.531 0.000 0.990 228 Y CA -0.910 56.747 58.100 -0.739 0.000 1.033 228 Y CB 1.972 39.627 38.460 -1.341 0.000 1.259 228 Y HN 0.415 nan 8.280 nan 0.000 0.461 229 T N 2.823 117.359 114.554 -0.030 0.000 2.853 229 T HA 0.020 4.368 4.350 -0.003 0.000 0.298 229 T C 0.020 174.918 174.700 0.329 0.000 0.978 229 T CA -0.367 61.831 62.100 0.164 0.000 1.152 229 T CB 0.076 69.060 68.868 0.194 0.000 0.914 229 T HN 0.369 nan 8.240 nan 0.000 0.539 230 K N 4.123 124.773 120.400 0.416 0.000 2.228 230 K HA 0.143 4.461 4.320 -0.003 0.000 0.284 230 K C 0.973 177.761 176.600 0.313 0.000 1.088 230 K CA -0.316 56.256 56.287 0.474 0.000 0.941 230 K CB -0.019 32.654 32.500 0.289 0.000 1.158 230 K HN 0.383 nan 8.250 nan 0.000 0.438 231 V N 3.167 123.292 119.914 0.351 0.000 2.594 231 V HA -0.244 3.874 4.120 -0.003 0.000 0.253 231 V C 2.227 178.437 176.094 0.192 0.000 1.069 231 V CA 2.307 64.803 62.300 0.327 0.000 1.082 231 V CB -0.692 31.313 31.823 0.302 0.000 0.680 231 V HN 0.953 nan 8.190 nan 0.000 0.469 232 T N -1.335 113.262 114.554 0.071 0.000 2.977 232 T HA -0.100 4.248 4.350 -0.003 0.000 0.271 232 T C 1.627 176.284 174.700 -0.071 0.000 1.105 232 T CA 1.274 63.373 62.100 -0.001 0.000 1.116 232 T CB -0.321 68.505 68.868 -0.069 0.000 0.878 232 T HN 0.487 nan 8.240 nan 0.000 0.509 233 A N -0.113 122.581 122.820 -0.209 0.000 2.218 233 A HA 0.503 4.821 4.320 -0.003 0.000 0.209 233 A C 0.978 178.182 177.584 -0.634 0.000 1.168 233 A CA -0.095 51.646 52.037 -0.494 0.000 0.804 233 A CB -0.364 18.173 19.000 -0.772 0.000 0.834 233 A HN 0.527 nan 8.150 nan 0.000 0.482 234 F N -1.197 118.836 119.950 0.139 0.000 2.775 234 F HA 0.344 4.867 4.527 -0.006 0.000 0.313 234 F C 1.157 177.144 175.800 0.312 0.000 1.121 234 F CA -0.619 57.524 58.000 0.238 0.000 1.206 234 F CB -0.143 38.965 39.000 0.180 0.000 1.052 234 F HN 0.035 nan 8.300 nan 0.000 0.524 235 L N -0.349 121.059 121.223 0.309 0.000 2.056 235 L HA -0.138 4.200 4.340 -0.003 0.000 0.207 235 L C 2.390 179.397 176.870 0.228 0.000 1.078 235 L CA 1.089 56.075 54.840 0.244 0.000 0.749 235 L CB -0.277 41.873 42.059 0.152 0.000 0.901 235 L HN -0.036 nan 8.230 nan 0.000 0.433 236 K N -0.719 119.816 120.400 0.224 0.000 2.103 236 K HA -0.197 4.121 4.320 -0.003 0.000 0.204 236 K C 1.724 178.466 176.600 0.235 0.000 1.052 236 K CA 1.110 57.508 56.287 0.185 0.000 0.945 236 K CB -0.632 31.962 32.500 0.156 0.000 0.722 236 K HN 0.363 nan 8.250 nan 0.000 0.443 237 W N 1.601 123.011 121.300 0.184 0.000 2.363 237 W HA -0.113 4.544 4.660 -0.006 0.000 0.296 237 W C 1.638 178.236 176.519 0.130 0.000 1.212 237 W CA 1.231 58.693 57.345 0.194 0.000 1.260 237 W CB -0.109 29.567 29.460 0.360 0.000 1.131 237 W HN -0.056 nan 8.180 nan 0.000 0.530 238 I N 0.170 120.944 120.570 0.341 0.000 2.286 238 I HA -0.269 3.899 4.170 -0.003 0.000 0.245 238 I C 2.100 178.136 176.117 -0.134 0.000 1.104 238 I CA 1.529 62.889 61.300 0.100 0.000 1.397 238 I CB -0.655 37.503 38.000 0.264 0.000 1.072 238 I HN -0.180 nan 8.210 nan 0.000 0.417 239 D N 0.949 121.324 120.400 -0.043 0.000 2.133 239 D HA -0.192 4.446 4.640 -0.003 0.000 0.192 239 D C 2.366 178.562 176.300 -0.173 0.000 1.001 239 D CA 1.392 55.340 54.000 -0.088 0.000 0.844 239 D CB -0.157 40.634 40.800 -0.014 0.000 0.944 239 D HN 0.272 nan 8.370 nan 0.000 0.447 240 R N 0.090 120.466 120.500 -0.206 0.000 2.090 240 R HA 0.050 4.388 4.340 -0.003 0.000 0.228 240 R C 2.418 178.505 176.300 -0.355 0.000 1.110 240 R CA 0.883 56.842 56.100 -0.235 0.000 0.973 240 R CB -0.160 30.017 30.300 -0.205 0.000 0.869 240 R HN 0.046 nan 8.270 nan 0.000 0.440 241 S N 1.156 116.506 115.700 -0.583 0.000 2.400 241 S HA -0.107 4.361 4.470 -0.003 0.000 0.232 241 S C 1.832 176.145 174.600 -0.479 0.000 1.025 241 S CA 1.339 59.158 58.200 -0.636 0.000 0.993 241 S CB -0.039 62.526 63.200 -1.057 0.000 0.808 241 S HN 0.281 nan 8.310 nan 0.000 0.478 242 M N -0.013 119.250 119.600 -0.560 0.000 2.509 242 M HA 0.199 4.678 4.480 -0.003 0.000 0.250 242 M C -0.625 175.445 176.300 -0.383 0.000 1.132 242 M CA 0.389 55.175 55.300 -0.857 0.000 1.080 242 M CB 0.219 32.311 32.600 -0.847 0.000 1.408 242 M HN -0.112 nan 8.290 nan 0.000 0.484 243 K N 0.967 121.223 120.400 -0.240 0.000 2.564 243 K HA 0.078 4.396 4.320 -0.003 0.000 1.008 243 K C -0.586 175.960 176.600 -0.089 0.000 0.959 243 K CA 0.978 57.193 56.287 -0.120 0.000 1.060 243 K CB -1.627 30.842 32.500 -0.051 0.000 3.272 243 K HN 0.548 nan 8.250 nan 0.000 0.157 244 T N 0.000 114.507 114.554 -0.078 0.000 3.816 244 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 244 T CA 0.000 nan 62.100 nan 0.000 1.349 244 T CB 0.000 nan 68.868 nan 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658