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 1i3r_1_B DATA FIRST_RESID 1 DATA SEQUENCE GKKVITAFNE GLKGGGGSLV GGGSGGGGSR PWFLEYCKSE cHFYNGTQRV DATA SEQUENCE RLLVRYFYNL EENLRFDSDV GEFRAVTELG RPDAENWNSQ PEFLEQKRAE DATA SEQUENCE VDTVcRHNYE IFDNFLVPRR VEPTVTVYPT KTQPLEHHNL LVcSVSDFYP DATA SEQUENCE GNIEVRWFRN GKEEKTGIVS TGLVRNGDWT FQTLVMLETV PQSGEVYTcQ DATA SEQUENCE VEHPSLTDPV TVEWKA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.654 3.960 -0.510 0.000 0.244 1 G C 0.000 174.879 174.900 -0.034 0.000 0.946 1 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 2 K N 1.942 122.318 120.400 -0.039 0.000 2.419 2 K HA 0.437 4.451 4.320 -0.510 0.000 0.282 2 K C 0.561 177.137 176.600 -0.040 0.000 1.056 2 K CA 0.104 56.361 56.287 -0.050 0.000 1.035 2 K CB -0.062 32.407 32.500 -0.052 0.000 0.921 2 K HN 0.685 nan 8.250 nan 0.000 0.472 3 K N 1.115 121.483 120.400 -0.053 0.000 2.412 3 K HA 0.265 4.279 4.320 -0.510 0.000 0.281 3 K C -0.279 176.301 176.600 -0.033 0.000 1.027 3 K CA -0.384 55.870 56.287 -0.055 0.000 0.989 3 K CB 1.163 33.593 32.500 -0.116 0.000 0.935 3 K HN 0.417 nan 8.250 nan 0.000 0.475 4 V N 5.357 125.281 119.914 0.017 0.000 2.407 4 V HA 0.218 4.032 4.120 -0.510 0.000 0.278 4 V C 0.362 176.504 176.094 0.079 0.000 1.037 4 V CA -0.745 61.579 62.300 0.040 0.000 0.900 4 V CB 0.728 32.577 31.823 0.043 0.000 0.983 4 V HN 0.608 nan 8.190 nan 0.000 0.459 5 I N 4.887 125.481 120.570 0.040 0.000 2.496 5 I HA 0.216 4.081 4.170 -0.510 0.000 0.285 5 I C 0.938 177.091 176.117 0.061 0.000 1.080 5 I CA 0.220 61.543 61.300 0.038 0.000 1.404 5 I CB 1.127 39.177 38.000 0.083 0.000 1.403 5 I HN 0.758 nan 8.210 nan 0.000 0.539 6 T N 3.211 117.799 114.554 0.057 0.000 2.907 6 T HA 0.753 4.798 4.350 -0.510 0.000 0.284 6 T C -0.166 174.482 174.700 -0.087 0.000 1.004 6 T CA -0.869 61.207 62.100 -0.039 0.000 1.063 6 T CB 1.859 70.642 68.868 -0.141 0.000 0.992 6 T HN 0.648 nan 8.240 nan 0.000 0.483 7 A N 2.008 124.783 122.820 -0.075 0.000 2.294 7 A HA 0.740 4.754 4.320 -0.510 0.000 0.330 7 A C -0.434 177.082 177.584 -0.112 0.000 1.133 7 A CA -0.962 51.044 52.037 -0.052 0.000 0.836 7 A CB 0.295 19.327 19.000 0.053 0.000 1.190 7 A HN 0.764 nan 8.150 nan 0.000 0.492 8 F N 0.869 120.841 119.950 0.036 0.000 2.471 8 F HA 0.221 4.442 4.527 -0.510 0.000 0.353 8 F C 0.945 176.750 175.800 0.009 0.000 1.113 8 F CA 0.499 58.502 58.000 0.006 0.000 1.262 8 F CB 0.729 39.728 39.000 -0.000 0.000 1.146 8 F HN 0.683 nan 8.300 nan 0.000 0.578 9 N N 1.787 120.588 118.700 0.169 0.000 2.434 9 N HA 0.180 4.614 4.740 -0.510 0.000 0.272 9 N C -1.047 174.545 175.510 0.136 0.000 1.040 9 N CA -0.377 52.744 53.050 0.118 0.000 0.956 9 N CB 0.694 39.226 38.487 0.076 0.000 1.108 9 N HN 0.503 nan 8.380 nan 0.000 0.481 10 E N 1.252 121.533 120.200 0.133 0.000 2.266 10 E HA 0.548 4.593 4.350 -0.510 0.000 0.277 10 E C -0.049 176.590 176.600 0.065 0.000 1.018 10 E CA -0.581 55.900 56.400 0.135 0.000 0.840 10 E CB 1.143 30.942 29.700 0.164 0.000 1.082 10 E HN 0.642 nan 8.360 nan 0.000 0.395 11 G N 2.547 111.290 108.800 -0.096 0.000 2.477 11 G HA2 0.401 4.055 3.960 -0.510 0.000 0.304 11 G HA3 0.401 4.055 3.960 -0.510 0.000 0.304 11 G C -0.930 173.942 174.900 -0.046 0.000 1.175 11 G CA -0.606 44.246 45.100 -0.413 0.000 0.907 11 G HN 0.376 nan 8.290 nan 0.000 0.509 12 L N 0.673 121.890 121.223 -0.010 0.000 2.312 12 L HA 0.360 4.394 4.340 -0.510 0.000 0.281 12 L C 0.584 177.620 176.870 0.277 0.000 1.070 12 L CA -0.205 54.712 54.840 0.129 0.000 0.805 12 L CB 1.319 43.400 42.059 0.037 0.000 1.174 12 L HN 0.519 nan 8.230 nan 0.000 0.434 13 K N 1.229 121.737 120.400 0.180 0.000 2.118 13 K HA 0.571 4.586 4.320 -0.510 0.000 0.264 13 K C 0.340 176.894 176.600 -0.078 0.000 1.000 13 K CA -0.422 55.853 56.287 -0.021 0.000 0.929 13 K CB 1.565 34.006 32.500 -0.099 0.000 1.021 13 K HN 0.790 nan 8.250 nan 0.000 0.463 14 G N 0.066 108.764 108.800 -0.170 0.000 2.938 14 G HA2 0.548 4.202 3.960 -0.510 0.000 0.258 14 G HA3 0.548 4.202 3.960 -0.510 0.000 0.258 14 G C -0.304 174.511 174.900 -0.143 0.000 1.356 14 G CA -0.760 44.261 45.100 -0.133 0.000 1.052 14 G HN 0.599 nan 8.290 nan 0.000 0.550 15 G N -2.183 106.547 108.800 -0.116 0.000 2.510 15 G HA2 0.627 4.282 3.960 -0.510 0.000 0.280 15 G HA3 0.627 4.282 3.960 -0.510 0.000 0.280 15 G C 0.609 175.435 174.900 -0.122 0.000 1.386 15 G CA 0.454 45.487 45.100 -0.111 0.000 1.047 15 G HN 2.016 nan 8.290 nan 0.000 0.527 16 G N -2.729 106.009 108.800 -0.105 0.000 2.814 16 G HA2 0.401 4.055 3.960 -0.510 0.000 0.677 16 G HA3 0.401 4.055 3.960 -0.510 0.000 0.677 16 G C 1.054 175.884 174.900 -0.116 0.000 1.429 16 G CA 0.594 45.633 45.100 -0.101 0.000 0.868 16 G HN 2.549 nan 8.290 nan 0.000 0.553 17 G N -1.414 107.325 108.800 -0.102 0.000 2.221 17 G HA2 0.060 3.714 3.960 -0.510 0.000 0.265 17 G HA3 0.060 3.714 3.960 -0.510 0.000 0.265 17 G C 0.616 175.454 174.900 -0.104 0.000 1.041 17 G CA 1.223 46.260 45.100 -0.105 0.000 0.807 17 G HN 2.007 nan 8.290 nan 0.000 0.502 18 S N -0.498 115.146 115.700 -0.093 0.000 2.564 18 S HA 0.624 4.788 4.470 -0.510 0.000 0.278 18 S C 0.578 175.133 174.600 -0.074 0.000 1.333 18 S CA -0.081 58.065 58.200 -0.090 0.000 1.048 18 S CB 1.253 64.406 63.200 -0.079 0.000 0.900 18 S HN 0.494 nan 8.310 nan 0.000 0.505 19 L N 2.178 123.357 121.223 -0.073 0.000 2.341 19 L HA 0.428 4.462 4.340 -0.510 0.000 0.267 19 L C 1.100 177.945 176.870 -0.041 0.000 1.009 19 L CA -0.921 53.887 54.840 -0.054 0.000 0.819 19 L CB 1.458 43.486 42.059 -0.053 0.000 1.323 19 L HN 0.406 nan 8.230 nan 0.000 0.425 20 V N 1.124 121.021 119.914 -0.028 0.000 2.407 20 V HA -0.065 3.749 4.120 -0.510 0.000 0.248 20 V C 1.419 177.507 176.094 -0.010 0.000 1.055 20 V CA 2.074 64.363 62.300 -0.019 0.000 1.049 20 V CB -1.078 30.737 31.823 -0.014 0.000 0.662 20 V HN 1.168 nan 8.190 nan 0.000 0.455 21 G N -0.636 108.160 108.800 -0.007 0.000 2.964 21 G HA2 0.093 3.747 3.960 -0.510 0.000 0.229 21 G HA3 0.093 3.747 3.960 -0.510 0.000 0.229 21 G C 0.606 175.512 174.900 0.011 0.000 1.395 21 G CA -0.245 44.859 45.100 0.007 0.000 1.060 21 G HN 1.240 nan 8.290 nan 0.000 0.568 22 G N -0.651 108.157 108.800 0.014 0.000 4.189 22 G HA2 0.665 4.319 3.960 -0.510 0.000 0.220 22 G HA3 0.665 4.319 3.960 -0.510 0.000 0.220 22 G C 1.512 176.420 174.900 0.012 0.000 1.071 22 G CA 1.654 46.762 45.100 0.013 0.000 0.854 22 G HN 2.564 nan 8.290 nan 0.000 0.426 23 G N 0.047 108.855 108.800 0.013 0.000 2.848 23 G HA2 0.147 3.801 3.960 -0.510 0.000 0.246 23 G HA3 0.147 3.801 3.960 -0.510 0.000 0.246 23 G C 0.024 174.934 174.900 0.016 0.000 1.374 23 G CA 0.497 45.605 45.100 0.012 0.000 0.982 23 G HN 1.568 nan 8.290 nan 0.000 0.563 24 S N -0.017 115.692 115.700 0.014 0.000 2.549 24 S HA 0.739 4.904 4.470 -0.510 0.000 0.280 24 S C 0.751 175.358 174.600 0.013 0.000 1.109 24 S CA 0.589 58.798 58.200 0.015 0.000 0.905 24 S CB 1.326 64.535 63.200 0.015 0.000 1.081 24 S HN 1.919 nan 8.310 nan 0.000 0.477 25 G N 2.582 111.389 108.800 0.011 0.000 2.583 25 G HA2 0.414 4.068 3.960 -0.510 0.000 0.214 25 G HA3 0.414 4.068 3.960 -0.510 0.000 0.214 25 G C 1.097 176.006 174.900 0.015 0.000 2.072 25 G CA 0.462 45.569 45.100 0.012 0.000 0.745 25 G HN 0.938 nan 8.290 nan 0.000 0.762 26 G N -0.514 108.297 108.800 0.017 0.000 2.499 26 G HA2 0.329 3.983 3.960 -0.510 0.000 0.213 26 G HA3 0.329 3.983 3.960 -0.510 0.000 0.213 26 G C 1.400 176.312 174.900 0.019 0.000 1.230 26 G CA 2.080 47.194 45.100 0.022 0.000 0.813 26 G HN 1.872 nan 8.290 nan 0.000 0.542 27 G N -0.764 108.048 108.800 0.020 0.000 3.400 27 G HA2 -0.143 3.512 3.960 -0.510 0.000 0.209 27 G HA3 -0.143 3.512 3.960 -0.510 0.000 0.209 27 G C 1.582 176.495 174.900 0.022 0.000 1.411 27 G CA 0.798 45.910 45.100 0.020 0.000 0.917 27 G HN 1.353 nan 8.290 nan 0.000 0.570 28 G N 1.179 109.992 108.800 0.021 0.000 2.650 28 G HA2 0.356 4.011 3.960 -0.510 0.000 0.214 28 G HA3 0.356 4.011 3.960 -0.510 0.000 0.214 28 G C 1.037 175.951 174.900 0.023 0.000 1.136 28 G CA 1.814 46.926 45.100 0.020 0.000 0.789 28 G HN 1.830 nan 8.290 nan 0.000 0.536 29 S N -0.065 115.652 115.700 0.030 0.000 2.548 29 S HA 0.386 4.550 4.470 -0.510 0.000 0.277 29 S C 0.266 174.897 174.600 0.052 0.000 1.315 29 S CA -0.853 57.372 58.200 0.041 0.000 1.050 29 S CB 1.781 65.017 63.200 0.059 0.000 0.918 29 S HN 0.345 nan 8.310 nan 0.000 0.497 30 R N 2.461 122.992 120.500 0.051 0.000 2.502 30 R HA 0.137 4.171 4.340 -0.510 0.000 0.292 30 R C -2.372 173.992 176.300 0.108 0.000 0.998 30 R CA -1.010 55.125 56.100 0.058 0.000 1.056 30 R CB -0.364 29.956 30.300 0.033 0.000 0.939 30 R HN 0.462 nan 8.270 nan 0.000 0.411 31 P HA 0.098 nan 4.420 nan 0.000 0.271 31 P C -1.166 176.041 177.300 -0.155 0.000 1.218 31 P CA -0.039 62.990 63.100 -0.117 0.000 0.780 31 P CB 0.417 32.071 31.700 -0.077 0.000 0.901 32 W N 1.160 121.980 121.300 -0.801 0.000 3.137 32 W HA 0.577 4.931 4.660 -0.510 0.000 0.324 32 W C -2.574 173.220 176.519 -1.207 0.000 1.253 32 W CA -0.906 55.983 57.345 -0.759 0.000 1.183 32 W CB 0.343 29.588 29.460 -0.358 0.000 1.424 32 W HN 0.133 nan 8.180 nan 0.000 0.566 33 F N 2.505 122.548 119.950 0.155 0.000 2.585 33 F HA 0.548 4.770 4.527 -0.510 0.000 0.319 33 F C -0.877 174.976 175.800 0.088 0.000 1.165 33 F CA -0.893 57.074 58.000 -0.056 0.000 0.949 33 F CB 1.845 40.874 39.000 0.048 0.000 1.218 33 F HN 0.189 nan 8.300 nan 0.000 0.453 34 L N 3.061 124.340 121.223 0.092 0.000 2.381 34 L HA 0.680 4.714 4.340 -0.510 0.000 0.274 34 L C -0.874 176.131 176.870 0.225 0.000 0.988 34 L CA -0.494 54.468 54.840 0.203 0.000 0.824 34 L CB 1.699 43.943 42.059 0.309 0.000 1.263 34 L HN 0.584 nan 8.230 nan 0.000 0.410 35 E N 3.909 124.300 120.200 0.319 0.000 2.073 35 E HA 0.322 4.366 4.350 -0.510 0.000 0.269 35 E C -2.125 174.731 176.600 0.427 0.000 0.917 35 E CA -0.205 56.438 56.400 0.404 0.000 0.757 35 E CB 0.621 30.533 29.700 0.354 0.000 1.111 35 E HN 0.435 nan 8.360 nan 0.000 0.410 36 Y N 4.284 124.764 120.300 0.301 0.000 2.361 36 Y HA 0.555 4.799 4.550 -0.510 0.000 0.337 36 Y C -1.478 174.612 175.900 0.318 0.000 0.965 36 Y CA -1.857 56.386 58.100 0.239 0.000 1.091 36 Y CB 1.273 39.821 38.460 0.147 0.000 1.182 36 Y HN 0.702 nan 8.280 nan 0.000 0.450 37 C N 7.346 126.664 119.300 0.030 0.000 2.535 37 C HA 0.713 4.867 4.460 -0.510 0.000 0.319 37 C C -1.641 173.160 174.990 -0.314 0.000 1.171 37 C CA -0.710 58.201 59.018 -0.178 0.000 1.394 37 C CB 0.494 28.126 27.740 -0.179 0.000 1.990 37 C HN 0.918 nan 8.230 nan 0.000 0.466 38 K N 4.303 124.519 120.400 -0.306 0.000 2.502 38 K HA 0.436 4.450 4.320 -0.510 0.000 0.254 38 K C -0.813 175.651 176.600 -0.227 0.000 0.947 38 K CA -0.107 56.035 56.287 -0.241 0.000 0.834 38 K CB 1.998 34.368 32.500 -0.217 0.000 1.112 38 K HN 0.633 nan 8.250 nan 0.000 0.427 39 S N 2.961 118.491 115.700 -0.284 0.000 2.474 39 S HA 0.147 4.312 4.470 -0.510 0.000 0.320 39 S C -0.684 173.716 174.600 -0.333 0.000 1.067 39 S CA -0.764 57.134 58.200 -0.503 0.000 1.127 39 S CB 0.400 62.933 63.200 -1.112 0.000 0.971 39 S HN 0.427 nan 8.310 nan 0.000 0.472 40 E N 1.472 121.557 120.200 -0.190 0.000 2.156 40 E HA 0.332 4.376 4.350 -0.510 0.000 0.279 40 E C -0.891 175.619 176.600 -0.149 0.000 0.965 40 E CA -0.622 55.694 56.400 -0.140 0.000 0.789 40 E CB 0.891 30.531 29.700 -0.101 0.000 1.098 40 E HN 0.386 nan 8.360 nan 0.000 0.397 41 c N 3.814 122.338 118.600 -0.126 0.000 2.273 41 c HA 0.261 4.525 4.570 -0.510 0.000 0.328 41 c C -0.088 173.731 174.090 -0.451 0.000 1.275 41 c CA -0.692 55.535 56.329 -0.170 0.000 1.704 41 c CB -0.661 41.885 42.510 0.059 0.000 2.326 41 c HN 0.691 nan 8.230 nan 0.000 0.517 42 H N 2.725 121.576 119.070 -0.365 0.000 2.519 42 H HA 0.380 4.630 4.556 -0.510 0.000 0.316 42 H C -0.794 174.084 175.328 -0.749 0.000 1.065 42 H CA 0.025 55.835 56.048 -0.397 0.000 1.264 42 H CB 0.940 30.570 29.762 -0.221 0.000 1.413 42 H HN 0.521 nan 8.280 nan 0.000 0.465 43 F N 2.537 122.246 119.950 -0.401 0.000 2.443 43 F HA 0.291 4.512 4.527 -0.510 0.000 0.335 43 F C -0.466 174.931 175.800 -0.671 0.000 1.104 43 F CA -0.734 57.015 58.000 -0.418 0.000 1.013 43 F CB 1.120 39.967 39.000 -0.256 0.000 1.136 43 F HN 0.391 nan 8.300 nan 0.000 0.470 44 Y N 1.559 121.947 120.300 0.146 0.000 2.329 44 Y HA 0.287 4.531 4.550 -0.510 0.000 0.328 44 Y C 0.058 175.996 175.900 0.064 0.000 0.992 44 Y CA -1.809 56.346 58.100 0.091 0.000 1.151 44 Y CB 1.336 39.824 38.460 0.047 0.000 1.150 44 Y HN 0.671 nan 8.280 nan 0.000 0.450 45 N N 2.303 121.109 118.700 0.176 0.000 2.708 45 N HA -0.165 4.269 4.740 -0.510 0.000 0.255 45 N C 0.515 176.061 175.510 0.061 0.000 1.046 45 N CA 1.418 54.534 53.050 0.109 0.000 0.715 45 N CB -0.743 37.805 38.487 0.102 0.000 0.895 45 N HN 1.292 nan 8.380 nan 0.000 0.545 46 G N 0.121 108.934 108.800 0.021 0.000 2.574 46 G HA2 -0.387 3.267 3.960 -0.510 0.000 0.286 46 G HA3 -0.387 3.267 3.960 -0.510 0.000 0.286 46 G C 0.883 175.644 174.900 -0.232 0.000 1.212 46 G CA 1.330 46.327 45.100 -0.172 0.000 0.979 46 G HN 1.170 nan 8.290 nan 0.000 0.557 47 T N -0.576 113.825 114.554 -0.254 0.000 3.252 47 T HA 0.241 4.285 4.350 -0.510 0.000 0.250 47 T C 1.784 176.489 174.700 0.009 0.000 1.123 47 T CA 1.373 63.425 62.100 -0.080 0.000 1.006 47 T CB 0.602 69.436 68.868 -0.055 0.000 0.992 47 T HN 0.605 nan 8.240 nan 0.000 0.547 48 Q N 1.393 121.205 119.800 0.021 0.000 2.061 48 Q HA -0.039 3.995 4.340 -0.510 0.000 0.204 48 Q C 0.999 177.033 176.000 0.056 0.000 0.984 48 Q CA 1.095 56.923 55.803 0.042 0.000 0.846 48 Q CB 0.174 28.944 28.738 0.054 0.000 0.902 48 Q HN 0.506 nan 8.270 nan 0.000 0.421 49 R N -0.186 120.368 120.500 0.089 0.000 2.502 49 R HA 0.416 4.450 4.340 -0.510 0.000 0.298 49 R C -1.836 174.520 176.300 0.094 0.000 1.018 49 R CA -0.288 55.874 56.100 0.105 0.000 0.899 49 R CB 1.702 32.090 30.300 0.146 0.000 1.181 49 R HN -0.098 nan 8.270 nan 0.000 0.444 50 V N 4.332 124.246 119.914 -0.000 0.000 2.555 50 V HA 0.594 4.409 4.120 -0.510 0.000 0.302 50 V C -0.328 175.719 176.094 -0.078 0.000 1.038 50 V CA -0.878 61.322 62.300 -0.166 0.000 0.887 50 V CB 1.826 33.503 31.823 -0.243 0.000 0.991 50 V HN 0.689 nan 8.190 nan 0.000 0.434 51 R N 3.276 123.722 120.500 -0.090 0.000 2.513 51 R HA 0.651 4.685 4.340 -0.510 0.000 0.301 51 R C -1.849 174.465 176.300 0.023 0.000 0.968 51 R CA -0.770 55.337 56.100 0.012 0.000 0.872 51 R CB 1.780 32.141 30.300 0.101 0.000 1.177 51 R HN 0.615 nan 8.270 nan 0.000 0.444 52 L N 5.487 126.738 121.223 0.045 0.000 2.282 52 L HA 0.456 4.491 4.340 -0.510 0.000 0.288 52 L C -1.604 175.321 176.870 0.091 0.000 1.033 52 L CA -0.501 54.391 54.840 0.086 0.000 0.807 52 L CB 1.388 43.542 42.059 0.159 0.000 1.209 52 L HN 0.614 nan 8.230 nan 0.000 0.423 53 L N 6.970 128.249 121.223 0.094 0.000 2.417 53 L HA 0.512 4.546 4.340 -0.510 0.000 0.259 53 L C -1.139 175.745 176.870 0.022 0.000 1.023 53 L CA -0.246 54.638 54.840 0.074 0.000 0.901 53 L CB 1.380 43.511 42.059 0.120 0.000 1.227 53 L HN 0.392 nan 8.230 nan 0.000 0.454 54 V N 5.023 124.958 119.914 0.034 0.000 2.546 54 V HA 0.543 4.357 4.120 -0.510 0.000 0.284 54 V C 0.227 176.327 176.094 0.009 0.000 1.050 54 V CA -0.422 61.843 62.300 -0.059 0.000 0.981 54 V CB 1.261 33.063 31.823 -0.035 0.000 0.990 54 V HN 0.642 nan 8.190 nan 0.000 0.474 55 R N 3.554 123.990 120.500 -0.107 0.000 2.532 55 R HA 0.537 4.572 4.340 -0.510 0.000 0.297 55 R C -1.759 174.430 176.300 -0.185 0.000 0.984 55 R CA -0.588 55.466 56.100 -0.076 0.000 0.884 55 R CB 1.870 32.158 30.300 -0.021 0.000 1.182 55 R HN 0.646 nan 8.270 nan 0.000 0.442 56 Y N 2.702 122.955 120.300 -0.078 0.000 2.328 56 Y HA 0.453 4.697 4.550 -0.509 0.000 0.337 56 Y C -0.355 175.471 175.900 -0.124 0.000 1.008 56 Y CA -0.549 57.584 58.100 0.055 0.000 1.129 56 Y CB 1.032 39.586 38.460 0.156 0.000 1.185 56 Y HN 0.370 nan 8.280 nan 0.000 0.476 57 F N 2.283 122.403 119.950 0.284 0.000 2.546 57 F HA 0.397 4.618 4.527 -0.510 0.000 0.320 57 F C -0.966 175.055 175.800 0.369 0.000 1.076 57 F CA -1.566 56.611 58.000 0.295 0.000 0.928 57 F CB 1.413 40.592 39.000 0.298 0.000 1.189 57 F HN 0.331 nan 8.300 nan 0.000 0.465 58 Y N 3.671 124.188 120.300 0.362 0.000 2.363 58 Y HA 0.436 4.680 4.550 -0.510 0.000 0.325 58 Y C 0.138 176.162 175.900 0.207 0.000 0.984 58 Y CA -1.027 57.226 58.100 0.256 0.000 1.248 58 Y CB 0.164 38.717 38.460 0.154 0.000 1.116 58 Y HN 0.808 nan 8.280 nan 0.000 0.470 59 N N 2.123 120.654 118.700 -0.281 0.000 1.584 59 N HA -0.340 4.094 4.740 -0.510 0.000 0.165 59 N C 0.158 175.739 175.510 0.118 0.000 0.759 59 N CA 2.509 55.372 53.050 -0.311 0.000 1.144 59 N CB -1.084 36.893 38.487 -0.850 0.000 1.365 59 N HN 0.687 nan 8.380 nan 0.000 0.454 60 L N 0.892 122.162 121.223 0.078 0.000 2.653 60 L HA 0.306 4.340 4.340 -0.510 0.000 0.231 60 L C -0.423 176.601 176.870 0.256 0.000 1.153 60 L CA 0.355 55.324 54.840 0.215 0.000 0.933 60 L CB -0.320 41.842 42.059 0.173 0.000 1.175 60 L HN 0.308 nan 8.230 nan 0.000 0.473 61 E N 0.249 120.621 120.200 0.287 0.000 2.292 61 E HA 0.251 4.295 4.350 -0.510 0.000 0.272 61 E C -0.987 175.746 176.600 0.222 0.000 0.881 61 E CA -0.592 55.964 56.400 0.261 0.000 0.754 61 E CB 2.404 32.200 29.700 0.160 0.000 1.201 61 E HN 0.026 nan 8.360 nan 0.000 0.425 62 E N 1.646 121.862 120.200 0.027 0.000 2.360 62 E HA 0.024 4.068 4.350 -0.510 0.000 0.269 62 E C 0.029 176.557 176.600 -0.119 0.000 1.022 62 E CA 0.240 56.393 56.400 -0.411 0.000 0.887 62 E CB 0.456 29.844 29.700 -0.519 0.000 0.990 62 E HN 0.595 nan 8.360 nan 0.000 0.426 63 N N 3.694 122.349 118.700 -0.075 0.000 2.129 63 N HA 0.156 4.590 4.740 -0.510 0.000 0.222 63 N C -0.755 174.758 175.510 0.005 0.000 1.303 63 N CA -0.362 52.686 53.050 -0.003 0.000 0.897 63 N CB 0.590 39.099 38.487 0.037 0.000 1.093 63 N HN 0.284 nan 8.380 nan 0.000 0.501 64 L N 0.278 121.530 121.223 0.048 0.000 2.622 64 L HA 0.657 4.692 4.340 -0.510 0.000 0.258 64 L C -1.805 175.243 176.870 0.297 0.000 0.996 64 L CA -0.614 54.308 54.840 0.136 0.000 0.858 64 L CB 1.798 43.885 42.059 0.048 0.000 1.449 64 L HN 0.394 nan 8.230 nan 0.000 0.411 65 R N 2.098 122.809 120.500 0.351 0.000 2.716 65 R HA 0.638 4.672 4.340 -0.510 0.000 0.271 65 R C -2.077 174.423 176.300 0.334 0.000 1.028 65 R CA -0.798 55.515 56.100 0.356 0.000 0.883 65 R CB 1.227 31.606 30.300 0.131 0.000 1.250 65 R HN 0.482 nan 8.270 nan 0.000 0.465 66 F N 1.982 121.942 119.950 0.017 0.000 2.577 66 F HA 0.368 4.590 4.527 -0.510 0.000 0.344 66 F C -1.268 174.421 175.800 -0.186 0.000 1.145 66 F CA -0.744 57.080 58.000 -0.294 0.000 0.996 66 F CB 1.617 40.187 39.000 -0.717 0.000 1.248 66 F HN 0.623 nan 8.300 nan 0.000 0.447 67 D N 3.371 123.419 120.400 -0.587 0.000 2.317 67 D HA 0.130 4.465 4.640 -0.510 0.000 0.234 67 D C 1.017 176.904 176.300 -0.688 0.000 1.112 67 D CA 0.121 53.866 54.000 -0.425 0.000 0.840 67 D CB 1.917 42.558 40.800 -0.265 0.000 1.078 67 D HN 0.606 nan 8.370 nan 0.000 0.486 68 S N 2.635 118.087 115.700 -0.413 0.000 2.469 68 S HA -0.163 4.001 4.470 -0.510 0.000 0.238 68 S C 1.035 175.500 174.600 -0.225 0.000 0.998 68 S CA 0.627 58.653 58.200 -0.290 0.000 0.957 68 S CB 0.129 63.329 63.200 -0.001 0.000 0.764 68 S HN 0.447 nan 8.310 nan 0.000 0.514 69 D N 1.154 121.435 120.400 -0.199 0.000 2.269 69 D HA 0.066 4.400 4.640 -0.510 0.000 0.208 69 D C 1.810 178.012 176.300 -0.162 0.000 0.963 69 D CA 0.570 54.486 54.000 -0.141 0.000 0.864 69 D CB 0.010 40.742 40.800 -0.113 0.000 0.936 69 D HN 0.400 nan 8.370 nan 0.000 0.505 70 V N -0.549 119.218 119.914 -0.245 0.000 2.825 70 V HA 0.178 3.992 4.120 -0.510 0.000 0.246 70 V C 1.955 177.909 176.094 -0.234 0.000 1.068 70 V CA 1.068 63.236 62.300 -0.220 0.000 1.088 70 V CB 0.137 31.820 31.823 -0.234 0.000 0.733 70 V HN 0.330 nan 8.190 nan 0.000 0.468 71 G N 0.356 108.929 108.800 -0.378 0.000 2.205 71 G HA2 -0.237 3.417 3.960 -0.510 0.000 0.261 71 G HA3 -0.237 3.417 3.960 -0.510 0.000 0.261 71 G C 0.081 174.879 174.900 -0.171 0.000 0.980 71 G CA 0.520 45.470 45.100 -0.252 0.000 0.632 71 G HN 0.535 nan 8.290 nan 0.000 0.533 72 E N -1.410 118.627 120.200 -0.271 0.000 2.456 72 E HA 0.638 4.683 4.350 -0.510 0.000 0.276 72 E C -0.935 175.639 176.600 -0.045 0.000 0.981 72 E CA -1.149 55.261 56.400 0.017 0.000 0.814 72 E CB 1.161 30.929 29.700 0.113 0.000 1.382 72 E HN 0.023 nan 8.360 nan 0.000 0.459 73 F N 1.037 121.162 119.950 0.291 0.000 2.410 73 F HA 0.349 4.570 4.527 -0.509 0.000 0.334 73 F C 0.669 176.541 175.800 0.121 0.000 1.134 73 F CA -0.012 58.160 58.000 0.287 0.000 1.227 73 F CB 0.656 39.880 39.000 0.374 0.000 1.194 73 F HN -0.048 nan 8.300 nan 0.000 0.571 74 R N 1.446 122.103 120.500 0.262 0.000 2.564 74 R HA 0.551 4.585 4.340 -0.510 0.000 0.284 74 R C -0.976 175.391 176.300 0.111 0.000 1.031 74 R CA -1.109 55.069 56.100 0.129 0.000 0.904 74 R CB 1.697 32.025 30.300 0.048 0.000 1.199 74 R HN 0.703 nan 8.270 nan 0.000 0.443 75 A N 1.932 124.787 122.820 0.059 0.000 2.425 75 A HA 0.352 4.366 4.320 -0.510 0.000 0.249 75 A C 0.884 178.478 177.584 0.016 0.000 1.084 75 A CA -0.301 51.749 52.037 0.021 0.000 0.781 75 A CB 0.582 19.573 19.000 -0.015 0.000 1.019 75 A HN 0.472 nan 8.150 nan 0.000 0.490 76 V N 1.250 121.169 119.914 0.008 0.000 3.379 76 V HA 0.123 3.937 4.120 -0.510 0.000 0.249 76 V C 1.045 177.138 176.094 -0.002 0.000 1.184 76 V CA 1.685 63.985 62.300 0.000 0.000 1.106 76 V CB -0.196 31.620 31.823 -0.013 0.000 0.826 76 V HN 1.097 nan 8.190 nan 0.000 0.465 77 T N -4.356 110.194 114.554 -0.006 0.000 2.864 77 T HA 0.371 4.415 4.350 -0.510 0.000 0.299 77 T C 0.446 175.134 174.700 -0.021 0.000 1.166 77 T CA -0.535 61.562 62.100 -0.005 0.000 1.007 77 T CB 2.230 71.103 68.868 0.010 0.000 1.219 77 T HN -0.107 nan 8.240 nan 0.000 0.506 78 E N 0.030 120.216 120.200 -0.024 0.000 2.171 78 E HA -0.100 3.944 4.350 -0.510 0.000 0.197 78 E C 1.760 178.322 176.600 -0.064 0.000 0.997 78 E CA 0.724 57.099 56.400 -0.041 0.000 0.810 78 E CB -0.265 29.413 29.700 -0.036 0.000 0.738 78 E HN 0.526 nan 8.360 nan 0.000 0.467 79 L N 0.037 121.226 121.223 -0.057 0.000 2.349 79 L HA -0.071 3.964 4.340 -0.510 0.000 0.220 79 L C 1.902 178.698 176.870 -0.123 0.000 1.130 79 L CA 1.687 56.473 54.840 -0.090 0.000 0.791 79 L CB -0.474 41.547 42.059 -0.063 0.000 0.918 79 L HN 0.108 nan 8.230 nan 0.000 0.444 80 G N -2.318 106.418 108.800 -0.106 0.000 3.044 80 G HA2 -0.041 3.613 3.960 -0.510 0.000 0.223 80 G HA3 -0.041 3.613 3.960 -0.510 0.000 0.223 80 G C 1.631 176.424 174.900 -0.179 0.000 1.123 80 G CA 0.155 45.163 45.100 -0.153 0.000 0.765 80 G HN 0.269 nan 8.290 nan 0.000 0.546 81 R N 1.052 121.472 120.500 -0.134 0.000 2.096 81 R HA -0.086 3.948 4.340 -0.510 0.000 0.240 81 R C -0.366 175.825 176.300 -0.182 0.000 1.139 81 R CA 1.764 57.789 56.100 -0.124 0.000 0.952 81 R CB -0.727 29.519 30.300 -0.090 0.000 0.854 81 R HN 0.245 nan 8.270 nan 0.000 0.436 82 P HA -0.144 nan 4.420 nan 0.000 0.215 82 P C 0.289 177.346 177.300 -0.404 0.000 1.153 82 P CA 1.495 64.439 63.100 -0.260 0.000 0.853 82 P CB -0.061 31.492 31.700 -0.245 0.000 0.788 83 D N -0.638 119.426 120.400 -0.560 0.000 2.097 83 D HA -0.104 4.230 4.640 -0.510 0.000 0.197 83 D C 2.025 177.808 176.300 -0.862 0.000 0.984 83 D CA 1.473 54.856 54.000 -1.030 0.000 0.826 83 D CB -0.767 39.267 40.800 -1.278 0.000 0.973 83 D HN 0.054 nan 8.370 nan 0.000 0.460 84 A N 1.755 124.309 122.820 -0.443 0.000 1.859 84 A HA -0.260 3.754 4.320 -0.510 0.000 0.217 84 A C 2.102 179.632 177.584 -0.089 0.000 1.198 84 A CA 1.837 53.788 52.037 -0.144 0.000 0.629 84 A CB -0.754 18.235 19.000 -0.019 0.000 0.830 84 A HN 0.236 nan 8.150 nan 0.000 0.446 85 E N -0.592 119.533 120.200 -0.124 0.000 2.085 85 E HA -0.248 3.796 4.350 -0.510 0.000 0.194 85 E C 2.039 178.587 176.600 -0.087 0.000 0.994 85 E CA 1.219 57.575 56.400 -0.074 0.000 0.801 85 E CB -0.298 29.350 29.700 -0.087 0.000 0.743 85 E HN 0.688 nan 8.360 nan 0.000 0.453 86 N N 0.703 119.274 118.700 -0.214 0.000 2.022 86 N HA -0.183 4.251 4.740 -0.510 0.000 0.194 86 N C 1.461 176.950 175.510 -0.035 0.000 1.057 86 N CA 1.511 54.438 53.050 -0.204 0.000 0.849 86 N CB -0.315 37.927 38.487 -0.408 0.000 1.044 86 N HN 0.184 nan 8.380 nan 0.000 0.424 87 W N 0.992 122.196 121.300 -0.160 0.000 2.392 87 W HA 0.077 4.431 4.660 -0.510 0.000 0.279 87 W C 1.646 178.262 176.519 0.162 0.000 1.225 87 W CA 0.391 57.696 57.345 -0.068 0.000 1.233 87 W CB -1.321 27.967 29.460 -0.287 0.000 1.122 87 W HN 0.222 nan 8.180 nan 0.000 0.561 88 N N -0.040 118.862 118.700 0.338 0.000 2.512 88 N HA -0.103 4.331 4.740 -0.510 0.000 0.183 88 N C 1.576 177.215 175.510 0.216 0.000 1.073 88 N CA 1.453 54.696 53.050 0.322 0.000 0.911 88 N CB -0.381 38.259 38.487 0.255 0.000 0.964 88 N HN 0.125 nan 8.380 nan 0.000 0.447 89 S N -1.029 114.771 115.700 0.165 0.000 2.556 89 S HA 0.167 4.331 4.470 -0.510 0.000 0.216 89 S C 0.532 175.209 174.600 0.128 0.000 0.970 89 S CA -0.305 57.964 58.200 0.116 0.000 0.912 89 S CB 0.152 63.391 63.200 0.064 0.000 0.790 89 S HN 0.117 nan 8.310 nan 0.000 0.504 90 Q N 2.549 122.462 119.800 0.188 0.000 2.569 90 Q HA 0.286 4.320 4.340 -0.510 0.000 0.226 90 Q C -1.770 174.360 176.000 0.217 0.000 1.136 90 Q CA -2.446 53.469 55.803 0.187 0.000 0.947 90 Q CB 1.274 30.135 28.738 0.205 0.000 1.218 90 Q HN 0.283 nan 8.270 nan 0.000 0.547 91 P HA -0.266 nan 4.420 nan 0.000 0.216 91 P C 0.415 177.794 177.300 0.131 0.000 1.154 91 P CA 1.512 64.692 63.100 0.133 0.000 0.865 91 P CB 0.448 32.204 31.700 0.093 0.000 0.789 92 E N -1.304 118.973 120.200 0.129 0.000 2.085 92 E HA -0.183 3.861 4.350 -0.510 0.000 0.194 92 E C 2.035 178.724 176.600 0.148 0.000 0.994 92 E CA 0.848 57.317 56.400 0.115 0.000 0.801 92 E CB -0.599 29.163 29.700 0.104 0.000 0.743 92 E HN 0.196 nan 8.360 nan 0.000 0.453 93 F N 1.468 121.435 119.950 0.028 0.000 2.102 93 F HA -0.136 4.085 4.527 -0.510 0.000 0.298 93 F C 1.994 177.815 175.800 0.035 0.000 1.105 93 F CA 1.171 59.173 58.000 0.002 0.000 1.239 93 F CB -0.245 38.743 39.000 -0.020 0.000 0.991 93 F HN -0.086 nan 8.300 nan 0.000 0.474 94 L N -0.083 121.191 121.223 0.085 0.000 2.046 94 L HA -0.231 3.803 4.340 -0.510 0.000 0.208 94 L C 2.522 179.374 176.870 -0.030 0.000 1.077 94 L CA 1.852 56.716 54.840 0.041 0.000 0.747 94 L CB -0.755 41.422 42.059 0.196 0.000 0.896 94 L HN 0.232 nan 8.230 nan 0.000 0.432 95 E N -0.057 120.147 120.200 0.006 0.000 2.038 95 E HA -0.329 3.715 4.350 -0.510 0.000 0.195 95 E C 2.183 178.748 176.600 -0.057 0.000 1.000 95 E CA 1.714 58.113 56.400 -0.001 0.000 0.803 95 E CB -0.063 29.648 29.700 0.019 0.000 0.750 95 E HN 0.431 nan 8.360 nan 0.000 0.448 96 Q N 0.380 120.117 119.800 -0.105 0.000 2.045 96 Q HA -0.269 3.765 4.340 -0.510 0.000 0.206 96 Q C 2.122 177.984 176.000 -0.230 0.000 0.991 96 Q CA 1.965 57.679 55.803 -0.149 0.000 0.851 96 Q CB -0.050 28.592 28.738 -0.160 0.000 0.911 96 Q HN -0.048 nan 8.270 nan 0.000 0.418 97 K N 0.502 120.651 120.400 -0.418 0.000 2.057 97 K HA -0.108 3.906 4.320 -0.510 0.000 0.207 97 K C 2.015 178.428 176.600 -0.312 0.000 1.049 97 K CA 1.533 57.483 56.287 -0.563 0.000 0.931 97 K CB -0.056 31.826 32.500 -1.030 0.000 0.714 97 K HN 0.202 nan 8.250 nan 0.000 0.440 98 R N -0.789 119.652 120.500 -0.097 0.000 2.148 98 R HA -0.004 4.030 4.340 -0.510 0.000 0.227 98 R C 2.008 178.334 176.300 0.043 0.000 1.103 98 R CA 1.050 57.209 56.100 0.097 0.000 0.983 98 R CB -0.180 30.185 30.300 0.109 0.000 0.874 98 R HN 0.173 nan 8.270 nan 0.000 0.451 99 A N 1.037 123.849 122.820 -0.013 0.000 2.072 99 A HA -0.064 3.950 4.320 -0.510 0.000 0.216 99 A C 1.555 179.136 177.584 -0.004 0.000 1.156 99 A CA 0.566 52.599 52.037 -0.008 0.000 0.701 99 A CB -0.030 18.954 19.000 -0.027 0.000 0.816 99 A HN 0.250 nan 8.150 nan 0.000 0.458 100 E N 0.130 120.327 120.200 -0.006 0.000 2.401 100 E HA -0.095 3.949 4.350 -0.510 0.000 0.199 100 E C 1.504 178.158 176.600 0.091 0.000 1.023 100 E CA 0.914 57.330 56.400 0.025 0.000 0.859 100 E CB -0.199 29.564 29.700 0.105 0.000 0.780 100 E HN 0.458 nan 8.360 nan 0.000 0.523 101 V N 1.091 121.065 119.914 0.100 0.000 2.759 101 V HA -0.211 3.604 4.120 -0.510 0.000 0.256 101 V C 1.757 177.897 176.094 0.076 0.000 1.080 101 V CA 1.968 64.329 62.300 0.100 0.000 1.101 101 V CB -0.339 31.529 31.823 0.076 0.000 0.698 101 V HN 0.214 nan 8.190 nan 0.000 0.477 102 D N -0.021 120.413 120.400 0.056 0.000 2.566 102 D HA -0.091 4.243 4.640 -0.510 0.000 0.253 102 D C 2.283 178.612 176.300 0.049 0.000 0.992 102 D CA 1.302 55.336 54.000 0.056 0.000 0.940 102 D CB 0.000 40.822 40.800 0.036 0.000 1.095 102 D HN 0.420 nan 8.370 nan 0.000 0.480 103 T N -1.856 112.693 114.554 -0.008 0.000 3.007 103 T HA -0.017 4.027 4.350 -0.510 0.000 0.270 103 T C 1.644 176.279 174.700 -0.109 0.000 1.107 103 T CA 1.159 63.211 62.100 -0.080 0.000 1.118 103 T CB 0.030 68.825 68.868 -0.121 0.000 0.889 103 T HN 0.025 nan 8.240 nan 0.000 0.506 104 V N -0.593 119.267 119.914 -0.089 0.000 2.950 104 V HA 0.104 3.919 4.120 -0.510 0.000 0.231 104 V C 2.859 178.940 176.094 -0.022 0.000 1.205 104 V CA 0.209 62.385 62.300 -0.206 0.000 1.239 104 V CB -0.499 30.894 31.823 -0.716 0.000 1.050 104 V HN 0.486 nan 8.190 nan 0.000 0.498 105 c N 0.673 119.331 118.600 0.097 0.000 2.455 105 c HA -0.122 4.142 4.570 -0.510 0.000 0.281 105 c C 2.920 177.277 174.090 0.444 0.000 1.237 105 c CA 1.232 57.746 56.329 0.309 0.000 1.726 105 c CB -1.067 41.552 42.510 0.181 0.000 2.068 105 c HN 0.462 nan 8.230 nan 0.000 0.466 106 R N -0.384 120.306 120.500 0.316 0.000 2.083 106 R HA -0.165 3.869 4.340 -0.510 0.000 0.237 106 R C 2.142 178.573 176.300 0.217 0.000 1.137 106 R CA 2.059 58.342 56.100 0.304 0.000 0.951 106 R CB -0.832 29.578 30.300 0.184 0.000 0.851 106 R HN 0.711 nan 8.270 nan 0.000 0.434 107 H N 1.312 120.424 119.070 0.069 0.000 2.265 107 H HA -0.132 4.118 4.556 -0.509 0.000 0.293 107 H C 1.770 177.055 175.328 -0.072 0.000 1.089 107 H CA 2.287 58.330 56.048 -0.009 0.000 1.244 107 H CB -0.177 29.555 29.762 -0.050 0.000 1.355 107 H HN 0.123 nan 8.280 nan 0.000 0.485 108 N N -0.568 118.062 118.700 -0.116 0.000 2.244 108 N HA -0.180 4.254 4.740 -0.510 0.000 0.183 108 N C 1.783 177.002 175.510 -0.484 0.000 1.016 108 N CA 1.230 54.038 53.050 -0.404 0.000 0.866 108 N CB -0.696 37.679 38.487 -0.186 0.000 0.980 108 N HN 0.493 nan 8.380 nan 0.000 0.430 109 Y N 1.968 122.146 120.300 -0.205 0.000 2.165 109 Y HA -0.168 4.076 4.550 -0.510 0.000 0.286 109 Y C 2.034 177.778 175.900 -0.260 0.000 1.155 109 Y CA 1.660 59.603 58.100 -0.262 0.000 1.164 109 Y CB -0.070 38.148 38.460 -0.404 0.000 0.978 109 Y HN 0.106 nan 8.280 nan 0.000 0.513 110 E N -0.088 120.073 120.200 -0.066 0.000 2.265 110 E HA -0.187 3.857 4.350 -0.510 0.000 0.196 110 E C 2.037 178.499 176.600 -0.230 0.000 0.996 110 E CA 1.358 57.697 56.400 -0.101 0.000 0.832 110 E CB -0.140 29.522 29.700 -0.064 0.000 0.756 110 E HN 0.595 nan 8.360 nan 0.000 0.491 111 I N -0.273 120.061 120.570 -0.393 0.000 2.400 111 I HA -0.158 3.706 4.170 -0.510 0.000 0.248 111 I C 1.431 177.422 176.117 -0.210 0.000 1.109 111 I CA 0.618 61.705 61.300 -0.355 0.000 1.425 111 I CB -0.031 37.636 38.000 -0.556 0.000 1.094 111 I HN 0.049 nan 8.210 nan 0.000 0.425 112 F N 0.701 120.494 119.950 -0.262 0.000 2.558 112 F HA -0.089 4.133 4.527 -0.510 0.000 0.298 112 F C 1.915 177.355 175.800 -0.599 0.000 1.119 112 F CA 0.509 58.179 58.000 -0.550 0.000 1.451 112 F CB -0.931 37.736 39.000 -0.556 0.000 1.091 112 F HN 0.083 nan 8.300 nan 0.000 0.563 113 D N -0.206 119.967 120.400 -0.379 0.000 2.378 113 D HA -0.100 4.234 4.640 -0.510 0.000 0.227 113 D C 1.557 177.781 176.300 -0.126 0.000 1.012 113 D CA 0.689 54.483 54.000 -0.343 0.000 0.905 113 D CB -0.222 40.389 40.800 -0.316 0.000 0.895 113 D HN 0.052 nan 8.370 nan 0.000 0.532 114 N N -0.801 117.891 118.700 -0.014 0.000 2.405 114 N HA 0.019 4.454 4.740 -0.510 0.000 0.175 114 N C 0.783 176.429 175.510 0.226 0.000 1.051 114 N CA 0.551 53.670 53.050 0.115 0.000 0.899 114 N CB 0.278 38.859 38.487 0.158 0.000 1.000 114 N HN 0.428 nan 8.380 nan 0.000 0.451 115 F N -2.439 117.473 119.950 -0.064 0.000 2.764 115 F HA 0.404 4.625 4.527 -0.510 0.000 0.342 115 F C 1.424 177.161 175.800 -0.104 0.000 0.873 115 F CA -0.360 57.590 58.000 -0.084 0.000 1.086 115 F CB -0.212 38.724 39.000 -0.107 0.000 0.937 115 F HN -0.247 nan 8.300 nan 0.000 0.623 116 L N 0.734 121.494 121.223 -0.771 0.000 2.084 116 L HA 0.016 4.050 4.340 -0.510 0.000 0.202 116 L C 2.442 179.219 176.870 -0.155 0.000 1.074 116 L CA 1.053 55.574 54.840 -0.532 0.000 0.757 116 L CB -0.708 40.956 42.059 -0.658 0.000 0.918 116 L HN 0.043 nan 8.230 nan 0.000 0.444 117 V N 0.669 120.469 119.914 -0.189 0.000 2.282 117 V HA -0.175 3.639 4.120 -0.510 0.000 0.249 117 V C -0.180 175.930 176.094 0.026 0.000 1.057 117 V CA 2.063 64.319 62.300 -0.073 0.000 1.032 117 V CB -1.917 29.810 31.823 -0.160 0.000 0.645 117 V HN 0.449 nan 8.190 nan 0.000 0.447 118 P HA -0.018 nan 4.420 nan 0.000 0.249 118 P C 0.615 177.973 177.300 0.096 0.000 1.229 118 P CA 0.083 63.215 63.100 0.052 0.000 0.788 118 P CB -0.106 31.614 31.700 0.032 0.000 1.072 119 R N 1.823 122.391 120.500 0.113 0.000 2.504 119 R HA 0.045 4.080 4.340 -0.510 0.000 0.291 119 R C -0.244 176.235 176.300 0.298 0.000 0.974 119 R CA 0.406 56.587 56.100 0.135 0.000 1.077 119 R CB 0.227 30.526 30.300 -0.002 0.000 0.926 119 R HN -0.013 nan 8.270 nan 0.000 0.407 120 R N 3.507 124.149 120.500 0.236 0.000 2.564 120 R HA 0.406 4.440 4.340 -0.510 0.000 0.284 120 R C -1.539 174.919 176.300 0.262 0.000 1.031 120 R CA -0.870 55.405 56.100 0.293 0.000 0.904 120 R CB 2.314 32.730 30.300 0.194 0.000 1.199 120 R HN 0.340 nan 8.270 nan 0.000 0.443 121 V N 2.459 122.580 119.914 0.345 0.000 2.524 121 V HA 0.224 4.038 4.120 -0.510 0.000 0.297 121 V C -0.048 176.189 176.094 0.237 0.000 1.035 121 V CA -0.907 61.543 62.300 0.250 0.000 0.867 121 V CB 2.206 34.171 31.823 0.237 0.000 1.004 121 V HN 0.627 nan 8.190 nan 0.000 0.426 122 E N 6.835 127.128 120.200 0.156 0.000 2.415 122 E HA 0.155 4.199 4.350 -0.510 0.000 0.263 122 E C -2.157 174.483 176.600 0.067 0.000 0.995 122 E CA -1.183 55.275 56.400 0.097 0.000 0.915 122 E CB 0.826 30.569 29.700 0.072 0.000 0.951 122 E HN 0.454 nan 8.360 nan 0.000 0.449 123 P HA 0.008 nan 4.420 nan 0.000 0.272 123 P C -0.661 176.650 177.300 0.017 0.000 1.240 123 P CA -0.278 62.832 63.100 0.016 0.000 0.791 123 P CB 0.700 32.251 31.700 -0.247 0.000 0.978 124 T N 0.653 115.237 114.554 0.050 0.000 2.912 124 T HA 0.310 4.354 4.350 -0.510 0.000 0.326 124 T C -0.007 174.706 174.700 0.022 0.000 1.080 124 T CA -0.397 61.724 62.100 0.035 0.000 1.000 124 T CB 0.329 69.231 68.868 0.056 0.000 1.008 124 T HN 0.062 nan 8.240 nan 0.000 0.473 125 V N 3.620 123.525 119.914 -0.016 0.000 2.686 125 V HA 0.669 4.483 4.120 -0.510 0.000 0.295 125 V C 0.509 176.606 176.094 0.005 0.000 1.057 125 V CA -0.269 62.008 62.300 -0.038 0.000 1.012 125 V CB 1.645 33.408 31.823 -0.099 0.000 1.006 125 V HN 0.896 nan 8.190 nan 0.000 0.477 126 T N 2.803 117.368 114.554 0.019 0.000 2.932 126 T HA 0.604 4.649 4.350 -0.510 0.000 0.318 126 T C -1.042 173.699 174.700 0.067 0.000 1.265 126 T CA -0.366 61.790 62.100 0.093 0.000 1.036 126 T CB 2.005 70.980 68.868 0.179 0.000 1.209 126 T HN 0.381 nan 8.240 nan 0.000 0.484 127 V N 3.283 123.277 119.914 0.134 0.000 2.914 127 V HA 0.926 4.740 4.120 -0.510 0.000 0.314 127 V C -1.513 174.680 176.094 0.164 0.000 1.084 127 V CA -0.824 61.506 62.300 0.050 0.000 0.963 127 V CB 1.694 33.590 31.823 0.122 0.000 1.025 127 V HN 1.008 nan 8.190 nan 0.000 0.432 128 Y N 2.436 122.685 120.300 -0.086 0.000 2.721 128 Y HA 0.647 4.894 4.550 -0.504 0.000 0.357 128 Y C -3.371 172.376 175.900 -0.254 0.000 1.183 128 Y CA -1.974 56.041 58.100 -0.142 0.000 1.231 128 Y CB 0.889 39.346 38.460 -0.006 0.000 1.390 128 Y HN 0.467 nan 8.280 nan 0.000 0.488 129 P HA 0.551 nan 4.420 nan 0.000 0.282 129 P C -0.724 176.618 177.300 0.069 0.000 1.287 129 P CA -0.033 62.982 63.100 -0.142 0.000 0.792 129 P CB 2.240 33.867 31.700 -0.122 0.000 1.163 130 T N -4.570 109.984 114.554 0.000 0.000 2.762 130 T HA 0.464 4.508 4.350 -0.510 0.000 0.301 130 T C -0.931 173.776 174.700 0.011 0.000 1.299 130 T CA -1.029 61.096 62.100 0.042 0.000 1.005 130 T CB 0.954 69.848 68.868 0.043 0.000 1.377 130 T HN 0.446 nan 8.240 nan 0.000 0.504 131 K N 0.407 120.818 120.400 0.019 0.000 6.281 131 K HA -0.123 3.892 4.320 -0.510 0.000 0.629 131 K C 0.725 177.336 176.600 0.018 0.000 1.517 131 K CA 0.833 57.126 56.287 0.011 0.000 1.607 131 K CB -1.426 31.071 32.500 -0.004 0.000 1.837 131 K HN 1.161 nan 8.250 nan 0.000 0.354 132 T N 0.434 115.001 114.554 0.022 0.000 3.205 132 T HA 0.384 4.428 4.350 -0.510 0.000 0.238 132 T C 1.047 175.758 174.700 0.019 0.000 0.974 132 T CA 2.501 64.617 62.100 0.026 0.000 1.246 132 T CB -0.186 68.700 68.868 0.030 0.000 1.007 132 T HN 1.112 nan 8.240 nan 0.000 0.414 133 Q N -0.431 119.379 119.800 0.016 0.000 1.362 133 Q HA 0.013 4.047 4.340 -0.510 0.000 0.377 133 Q C 0.185 176.193 176.000 0.013 0.000 0.972 133 Q CA 2.980 58.791 55.803 0.012 0.000 0.658 133 Q CB -2.648 26.095 28.738 0.010 0.000 4.537 133 Q HN 1.140 nan 8.270 nan 0.000 0.581 134 P HA 0.815 nan 4.420 nan 0.000 0.212 134 P C 0.637 177.944 177.300 0.012 0.000 1.131 134 P CA 3.342 66.449 63.100 0.011 0.000 0.901 134 P CB 0.308 32.013 31.700 0.008 0.000 0.788 135 L N -0.353 120.877 121.223 0.011 0.000 2.387 135 L HA 0.832 4.866 4.340 -0.510 0.000 0.259 135 L C -0.163 176.715 176.870 0.012 0.000 1.050 135 L CA -0.037 54.809 54.840 0.011 0.000 0.922 135 L CB -0.171 41.894 42.059 0.009 0.000 1.280 135 L HN 0.595 nan 8.230 nan 0.000 0.449 136 E N -0.975 119.234 120.200 0.016 0.000 2.597 136 E HA 0.562 4.607 4.350 -0.510 0.000 0.310 136 E C -0.049 176.567 176.600 0.027 0.000 0.970 136 E CA 0.574 56.984 56.400 0.018 0.000 0.819 136 E CB -0.052 29.657 29.700 0.015 0.000 1.267 136 E HN 2.073 nan 8.360 nan 0.000 0.411 137 H N -1.125 117.964 119.070 0.031 0.000 2.874 137 H HA 0.710 4.960 4.556 -0.510 0.000 0.264 137 H C 0.786 176.150 175.328 0.059 0.000 1.007 137 H CA 2.102 58.176 56.048 0.044 0.000 1.207 137 H CB 0.107 29.893 29.762 0.041 0.000 1.487 137 H HN 2.035 nan 8.280 nan 0.000 0.505 138 H N -1.097 118.000 119.070 0.045 0.000 3.123 138 H HA 0.730 4.980 4.556 -0.510 0.000 0.346 138 H C -1.029 174.305 175.328 0.010 0.000 1.138 138 H CA -0.077 56.000 56.048 0.049 0.000 1.273 138 H CB 1.020 30.825 29.762 0.071 0.000 1.926 138 H HN 0.323 nan 8.280 nan 0.000 0.524 139 N N 0.047 118.733 118.700 -0.022 0.000 3.202 139 N HA 0.322 4.756 4.740 -0.510 0.000 0.242 139 N C -0.354 175.073 175.510 -0.138 0.000 1.514 139 N CA -0.238 52.774 53.050 -0.063 0.000 1.016 139 N CB 0.606 39.063 38.487 -0.049 0.000 3.069 139 N HN 0.544 nan 8.380 nan 0.000 0.445 140 L N 1.383 122.511 121.223 -0.159 0.000 2.466 140 L HA 0.364 4.398 4.340 -0.510 0.000 0.257 140 L C -0.369 176.290 176.870 -0.352 0.000 1.189 140 L CA -0.330 54.363 54.840 -0.245 0.000 0.813 140 L CB 0.430 42.382 42.059 -0.180 0.000 1.118 140 L HN 0.327 nan 8.230 nan 0.000 0.471 141 L N 2.066 122.985 121.223 -0.506 0.000 2.427 141 L HA 0.371 4.405 4.340 -0.510 0.000 0.264 141 L C -0.665 175.944 176.870 -0.434 0.000 0.989 141 L CA -0.219 54.232 54.840 -0.648 0.000 0.865 141 L CB 1.511 42.948 42.059 -1.037 0.000 1.209 141 L HN 0.157 nan 8.230 nan 0.000 0.430 142 V N 3.858 123.538 119.914 -0.390 0.000 2.439 142 V HA 0.120 3.934 4.120 -0.510 0.000 0.271 142 V C 0.418 176.341 176.094 -0.286 0.000 1.040 142 V CA -0.327 61.754 62.300 -0.364 0.000 1.002 142 V CB 0.847 32.252 31.823 -0.696 0.000 1.000 142 V HN 0.881 nan 8.190 nan 0.000 0.477 143 c N 6.008 124.627 118.600 0.032 0.000 2.246 143 c HA 0.565 4.829 4.570 -0.510 0.000 0.329 143 c C 0.804 174.803 174.090 -0.152 0.000 1.221 143 c CA -0.324 55.926 56.329 -0.131 0.000 1.697 143 c CB -0.160 42.103 42.510 -0.411 0.000 2.312 143 c HN 0.931 nan 8.230 nan 0.000 0.509 144 S N 4.763 120.381 115.700 -0.137 0.000 2.457 144 S HA 0.709 4.874 4.470 -0.510 0.000 0.289 144 S C -0.735 173.859 174.600 -0.010 0.000 1.163 144 S CA -0.430 57.754 58.200 -0.028 0.000 1.078 144 S CB 0.667 63.920 63.200 0.087 0.000 0.987 144 S HN 0.727 nan 8.310 nan 0.000 0.482 145 V N 5.411 125.338 119.914 0.022 0.000 2.443 145 V HA 0.650 4.464 4.120 -0.510 0.000 0.293 145 V C -0.073 176.160 176.094 0.231 0.000 1.021 145 V CA -0.600 61.722 62.300 0.038 0.000 0.848 145 V CB 1.154 32.914 31.823 -0.105 0.000 0.998 145 V HN 0.997 nan 8.190 nan 0.000 0.424 146 S N 1.708 117.549 115.700 0.235 0.000 2.704 146 S HA 0.716 4.880 4.470 -0.510 0.000 0.296 146 S C -0.451 174.299 174.600 0.249 0.000 1.138 146 S CA -0.670 57.679 58.200 0.248 0.000 0.875 146 S CB 1.715 64.991 63.200 0.126 0.000 1.151 146 S HN 0.781 nan 8.310 nan 0.000 0.500 147 D N -0.003 120.452 120.400 0.093 0.000 2.803 147 D HA -0.133 4.202 4.640 -0.510 0.000 0.233 147 D C -0.619 175.766 176.300 0.142 0.000 1.182 147 D CA 1.463 55.496 54.000 0.056 0.000 0.726 147 D CB -1.591 39.250 40.800 0.068 0.000 0.987 147 D HN 0.662 nan 8.370 nan 0.000 0.412 148 F N -0.645 119.363 119.950 0.095 0.000 2.629 148 F HA 0.791 5.020 4.527 -0.496 0.000 0.316 148 F C -1.311 174.681 175.800 0.320 0.000 1.081 148 F CA -1.400 56.636 58.000 0.059 0.000 0.954 148 F CB 1.387 40.225 39.000 -0.270 0.000 1.337 148 F HN -0.069 nan 8.300 nan 0.000 0.474 149 Y N 2.302 122.875 120.300 0.456 0.000 2.474 149 Y HA 0.535 4.780 4.550 -0.509 0.000 0.326 149 Y C -2.968 173.270 175.900 0.563 0.000 1.160 149 Y CA -2.065 56.345 58.100 0.517 0.000 1.056 149 Y CB 2.485 41.152 38.460 0.346 0.000 1.330 149 Y HN 0.546 nan 8.280 nan 0.000 0.447 150 P HA 0.181 nan 4.420 nan 0.000 0.293 150 P C 0.356 177.604 177.300 -0.086 0.000 1.298 150 P CA 0.500 63.217 63.100 -0.638 0.000 0.757 150 P CB 0.928 32.325 31.700 -0.504 0.000 1.262 151 G N -0.246 108.272 108.800 -0.469 0.000 2.484 151 G HA2 -0.120 3.534 3.960 -0.510 0.000 0.218 151 G HA3 -0.120 3.534 3.960 -0.510 0.000 0.218 151 G C 0.698 175.436 174.900 -0.270 0.000 1.130 151 G CA -0.102 44.509 45.100 -0.816 0.000 0.784 151 G HN 0.679 nan 8.290 nan 0.000 0.543 152 N N 0.847 119.440 118.700 -0.179 0.000 2.434 152 N HA 0.110 4.544 4.740 -0.510 0.000 0.273 152 N C -0.840 174.627 175.510 -0.072 0.000 1.210 152 N CA 0.154 53.128 53.050 -0.127 0.000 0.992 152 N CB 1.213 39.621 38.487 -0.133 0.000 1.355 152 N HN 0.235 nan 8.380 nan 0.000 0.495 153 I N 0.212 120.747 120.570 -0.058 0.000 2.646 153 I HA 0.269 4.134 4.170 -0.510 0.000 0.299 153 I C -0.749 175.289 176.117 -0.132 0.000 1.036 153 I CA -0.917 60.319 61.300 -0.107 0.000 1.074 153 I CB 2.491 40.259 38.000 -0.387 0.000 1.258 153 I HN 0.405 nan 8.210 nan 0.000 0.430 154 E N 5.955 126.071 120.200 -0.141 0.000 2.185 154 E HA 0.477 4.521 4.350 -0.510 0.000 0.261 154 E C -1.794 174.706 176.600 -0.166 0.000 0.879 154 E CA -0.625 55.701 56.400 -0.123 0.000 0.756 154 E CB 1.947 31.595 29.700 -0.088 0.000 1.152 154 E HN 0.372 nan 8.360 nan 0.000 0.416 155 V N 4.895 124.706 119.914 -0.170 0.000 2.459 155 V HA 0.541 4.355 4.120 -0.510 0.000 0.295 155 V C -0.102 175.862 176.094 -0.216 0.000 1.029 155 V CA -0.647 61.506 62.300 -0.245 0.000 0.874 155 V CB 1.584 33.248 31.823 -0.264 0.000 0.985 155 V HN 0.648 nan 8.190 nan 0.000 0.438 156 R N 2.667 122.985 120.500 -0.302 0.000 2.686 156 R HA 0.481 4.515 4.340 -0.510 0.000 0.286 156 R C -1.726 174.394 176.300 -0.300 0.000 0.969 156 R CA -0.516 55.479 56.100 -0.174 0.000 0.898 156 R CB 2.429 32.694 30.300 -0.058 0.000 1.183 156 R HN 0.660 nan 8.270 nan 0.000 0.456 157 W N 2.695 124.020 121.300 0.042 0.000 2.469 157 W HA 0.448 4.810 4.660 -0.496 0.000 0.320 157 W C -0.735 176.072 176.519 0.479 0.000 1.086 157 W CA -0.397 57.001 57.345 0.088 0.000 1.211 157 W CB 1.130 30.599 29.460 0.014 0.000 1.298 157 W HN 0.274 nan 8.180 nan 0.000 0.525 158 F N 2.590 122.797 119.950 0.428 0.000 2.532 158 F HA 0.500 5.038 4.527 0.018 0.000 0.321 158 F C -0.062 175.996 175.800 0.430 0.000 1.089 158 F CA -2.234 55.955 58.000 0.315 0.000 0.926 158 F CB 2.091 41.214 39.000 0.204 0.000 1.168 158 F HN 0.188 nan 8.300 nan 0.000 0.459 159 R N 3.046 123.832 120.500 0.477 0.000 2.422 159 R HA 0.324 4.358 4.340 -0.510 0.000 0.307 159 R C -0.548 175.843 176.300 0.152 0.000 1.004 159 R CA -0.298 56.036 56.100 0.391 0.000 0.882 159 R CB 0.237 30.783 30.300 0.410 0.000 1.164 159 R HN 0.730 nan 8.270 nan 0.000 0.489 160 N N 3.389 122.143 118.700 0.091 0.000 2.705 160 N HA -0.227 4.207 4.740 -0.510 0.000 0.255 160 N C 0.613 176.149 175.510 0.042 0.000 1.008 160 N CA 1.621 54.692 53.050 0.035 0.000 0.742 160 N CB -0.859 37.616 38.487 -0.020 0.000 0.906 160 N HN 1.123 nan 8.380 nan 0.000 0.541 161 G N -1.277 107.572 108.800 0.081 0.000 2.498 161 G HA2 -0.355 3.299 3.960 -0.510 0.000 0.229 161 G HA3 -0.355 3.299 3.960 -0.510 0.000 0.229 161 G C 0.142 174.962 174.900 -0.134 0.000 1.156 161 G CA 0.729 45.838 45.100 0.015 0.000 0.680 161 G HN 0.398 nan 8.290 nan 0.000 0.512 162 K N 2.222 122.560 120.400 -0.104 0.000 2.154 162 K HA 0.435 4.449 4.320 -0.510 0.000 0.264 162 K C 0.553 177.014 176.600 -0.231 0.000 1.008 162 K CA 0.044 56.226 56.287 -0.176 0.000 0.937 162 K CB 1.335 33.794 32.500 -0.068 0.000 1.002 162 K HN 0.827 nan 8.250 nan 0.000 0.469 163 E N 1.561 121.566 120.200 -0.326 0.000 2.204 163 E HA 0.190 4.234 4.350 -0.510 0.000 0.276 163 E C -0.713 175.929 176.600 0.069 0.000 0.974 163 E CA -0.721 55.582 56.400 -0.162 0.000 0.815 163 E CB 1.237 30.765 29.700 -0.287 0.000 1.119 163 E HN 0.216 nan 8.360 nan 0.000 0.393 164 E N 2.116 122.444 120.200 0.213 0.000 2.266 164 E HA 0.185 4.229 4.350 -0.510 0.000 0.277 164 E C -0.062 176.627 176.600 0.148 0.000 1.018 164 E CA -0.570 55.922 56.400 0.154 0.000 0.840 164 E CB 1.636 31.422 29.700 0.143 0.000 1.082 164 E HN 0.481 nan 8.360 nan 0.000 0.395 165 K N 0.291 120.743 120.400 0.087 0.000 2.491 165 K HA 0.098 4.112 4.320 -0.510 0.000 0.211 165 K C 0.323 176.951 176.600 0.047 0.000 1.210 165 K CA 0.291 56.623 56.287 0.074 0.000 1.003 165 K CB 0.951 33.483 32.500 0.054 0.000 1.009 165 K HN 0.626 nan 8.250 nan 0.000 0.577 166 T N -2.808 111.763 114.554 0.029 0.000 2.855 166 T HA 0.570 4.614 4.350 -0.510 0.000 0.281 166 T C 0.833 175.522 174.700 -0.019 0.000 1.007 166 T CA 0.043 62.147 62.100 0.007 0.000 1.009 166 T CB 2.016 70.886 68.868 0.003 0.000 0.983 166 T HN 0.259 nan 8.240 nan 0.000 0.455 167 G N 1.892 110.675 108.800 -0.029 0.000 2.141 167 G HA2 -0.162 3.492 3.960 -0.510 0.000 0.242 167 G HA3 -0.162 3.492 3.960 -0.510 0.000 0.242 167 G C 0.006 174.857 174.900 -0.081 0.000 0.982 167 G CA -0.183 44.879 45.100 -0.063 0.000 0.662 167 G HN 0.816 nan 8.290 nan 0.000 0.527 168 I N 1.372 121.923 120.570 -0.031 0.000 2.312 168 I HA 0.474 4.338 4.170 -0.510 0.000 0.291 168 I C 0.525 176.647 176.117 0.008 0.000 1.031 168 I CA -0.643 60.659 61.300 0.004 0.000 1.293 168 I CB 0.950 38.999 38.000 0.081 0.000 1.403 168 I HN -0.106 nan 8.210 nan 0.000 0.484 169 V N 5.308 125.221 119.914 -0.001 0.000 2.769 169 V HA 0.669 4.483 4.120 -0.510 0.000 0.312 169 V C 0.019 176.125 176.094 0.020 0.000 1.061 169 V CA -0.472 61.829 62.300 0.001 0.000 0.931 169 V CB 2.238 34.048 31.823 -0.020 0.000 1.010 169 V HN 0.868 nan 8.190 nan 0.000 0.433 170 S N 1.152 116.863 115.700 0.019 0.000 2.607 170 S HA 0.452 4.616 4.470 -0.510 0.000 0.273 170 S C 0.620 175.232 174.600 0.021 0.000 1.148 170 S CA 0.249 58.464 58.200 0.025 0.000 0.833 170 S CB 2.183 65.400 63.200 0.029 0.000 1.130 170 S HN 1.038 nan 8.310 nan 0.000 0.470 171 T N 0.268 114.838 114.554 0.026 0.000 3.129 171 T HA 0.518 4.562 4.350 -0.510 0.000 0.251 171 T C 1.303 176.023 174.700 0.033 0.000 1.117 171 T CA 0.734 62.851 62.100 0.029 0.000 1.034 171 T CB -0.992 67.897 68.868 0.035 0.000 0.968 171 T HN 1.922 nan 8.240 nan 0.000 0.526 172 G N 1.369 110.189 108.800 0.032 0.000 2.750 172 G HA2 -0.113 3.541 3.960 -0.510 0.000 0.228 172 G HA3 -0.113 3.541 3.960 -0.510 0.000 0.228 172 G C -0.644 174.286 174.900 0.050 0.000 1.367 172 G CA -0.404 44.715 45.100 0.031 0.000 0.871 172 G HN 0.756 nan 8.290 nan 0.000 0.560 173 L N -0.014 121.235 121.223 0.042 0.000 2.361 173 L HA 0.596 4.630 4.340 -0.510 0.000 0.278 173 L C 0.430 177.370 176.870 0.116 0.000 1.113 173 L CA -0.207 54.670 54.840 0.062 0.000 0.849 173 L CB 1.122 43.156 42.059 -0.043 0.000 1.155 173 L HN 0.648 nan 8.230 nan 0.000 0.452 174 V N 6.436 126.447 119.914 0.162 0.000 2.370 174 V HA 0.446 4.260 4.120 -0.510 0.000 0.283 174 V C 0.261 176.460 176.094 0.176 0.000 1.023 174 V CA -0.740 61.642 62.300 0.135 0.000 0.857 174 V CB 1.330 33.196 31.823 0.071 0.000 0.985 174 V HN 0.724 nan 8.190 nan 0.000 0.443 175 R N 3.883 124.439 120.500 0.095 0.000 2.234 175 R HA 0.264 4.298 4.340 -0.510 0.000 0.324 175 R C 0.578 176.758 176.300 -0.200 0.000 1.054 175 R CA -0.381 55.621 56.100 -0.163 0.000 0.912 175 R CB 0.526 30.747 30.300 -0.132 0.000 1.030 175 R HN 0.703 nan 8.270 nan 0.000 0.455 176 N N 2.839 121.369 118.700 -0.284 0.000 2.463 176 N HA 0.015 4.449 4.740 -0.510 0.000 0.181 176 N C 1.034 176.442 175.510 -0.170 0.000 1.078 176 N CA 0.966 53.907 53.050 -0.181 0.000 0.902 176 N CB 0.593 38.986 38.487 -0.157 0.000 0.970 176 N HN 0.926 nan 8.380 nan 0.000 0.451 177 G N 1.721 110.377 108.800 -0.241 0.000 2.179 177 G HA2 -0.273 3.381 3.960 -0.510 0.000 0.260 177 G HA3 -0.273 3.381 3.960 -0.510 0.000 0.260 177 G C 0.186 175.000 174.900 -0.144 0.000 0.977 177 G CA 0.640 45.621 45.100 -0.197 0.000 0.641 177 G HN 0.543 nan 8.290 nan 0.000 0.533 178 D N -1.860 118.471 120.400 -0.115 0.000 2.501 178 D HA 0.304 4.638 4.640 -0.510 0.000 0.226 178 D C 0.754 177.139 176.300 0.143 0.000 1.198 178 D CA -0.754 53.259 54.000 0.021 0.000 0.830 178 D CB -0.627 40.172 40.800 -0.002 0.000 1.014 178 D HN 0.701 nan 8.370 nan 0.000 0.496 179 W N 0.293 121.452 121.300 -0.234 0.000 3.038 179 W HA -0.218 4.136 4.660 -0.511 0.000 0.317 179 W C -0.173 176.229 176.519 -0.196 0.000 1.226 179 W CA 0.785 57.969 57.345 -0.268 0.000 0.612 179 W CB -2.494 26.759 29.460 -0.344 0.000 2.296 179 W HN 0.298 nan 8.180 nan 0.000 1.251 180 T N -3.083 111.381 114.554 -0.151 0.000 2.896 180 T HA 0.839 4.883 4.350 -0.510 0.000 0.297 180 T C -0.602 173.802 174.700 -0.494 0.000 1.108 180 T CA -0.864 61.144 62.100 -0.152 0.000 1.004 180 T CB 2.470 71.292 68.868 -0.076 0.000 1.159 180 T HN -0.053 nan 8.240 nan 0.000 0.499 181 F N 0.429 120.094 119.950 -0.474 0.000 2.654 181 F HA 0.778 5.001 4.527 -0.508 0.000 0.334 181 F C 0.039 175.408 175.800 -0.719 0.000 1.078 181 F CA -0.746 56.859 58.000 -0.658 0.000 0.986 181 F CB 2.252 40.675 39.000 -0.963 0.000 1.362 181 F HN 0.947 nan 8.300 nan 0.000 0.498 182 Q N -0.396 119.326 119.800 -0.131 0.000 2.578 182 Q HA 0.679 4.713 4.340 -0.510 0.000 0.284 182 Q C -1.713 174.404 176.000 0.195 0.000 0.960 182 Q CA -0.973 54.880 55.803 0.084 0.000 0.809 182 Q CB 2.563 31.332 28.738 0.053 0.000 1.462 182 Q HN 0.659 nan 8.270 nan 0.000 0.392 183 T N 0.695 115.387 114.554 0.230 0.000 2.886 183 T HA 0.520 4.565 4.350 -0.510 0.000 0.330 183 T C -1.979 172.773 174.700 0.087 0.000 1.488 183 T CA -0.586 61.604 62.100 0.149 0.000 1.054 183 T CB 1.315 70.280 68.868 0.161 0.000 1.348 183 T HN 0.569 nan 8.240 nan 0.000 0.489 184 L N 3.455 124.710 121.223 0.052 0.000 2.333 184 L HA 0.768 4.802 4.340 -0.510 0.000 0.280 184 L C -0.743 176.138 176.870 0.019 0.000 1.004 184 L CA -1.112 53.741 54.840 0.021 0.000 0.820 184 L CB 2.057 44.130 42.059 0.022 0.000 1.247 184 L HN 0.373 nan 8.230 nan 0.000 0.416 185 V N 4.366 124.291 119.914 0.018 0.000 2.378 185 V HA 0.486 4.300 4.120 -0.510 0.000 0.288 185 V C -0.023 176.219 176.094 0.247 0.000 1.016 185 V CA -0.319 62.035 62.300 0.089 0.000 0.840 185 V CB 1.692 33.531 31.823 0.027 0.000 0.994 185 V HN 0.721 nan 8.190 nan 0.000 0.431 186 M N 5.645 125.341 119.600 0.161 0.000 2.436 186 M HA 0.600 4.775 4.480 -0.510 0.000 0.331 186 M C -1.014 175.185 176.300 -0.169 0.000 1.135 186 M CA -0.708 54.607 55.300 0.026 0.000 0.987 186 M CB 2.094 34.647 32.600 -0.078 0.000 1.687 186 M HN 0.443 nan 8.290 nan 0.000 0.445 187 L N 2.530 123.384 121.223 -0.614 0.000 2.296 187 L HA 0.424 4.458 4.340 -0.510 0.000 0.286 187 L C -0.776 175.757 176.870 -0.561 0.000 1.023 187 L CA -0.087 54.254 54.840 -0.832 0.000 0.812 187 L CB 1.260 42.299 42.059 -1.700 0.000 1.223 187 L HN 0.652 nan 8.230 nan 0.000 0.421 188 E N 4.293 124.278 120.200 -0.357 0.000 2.001 188 E HA 0.433 4.478 4.350 -0.510 0.000 0.279 188 E C -0.400 176.065 176.600 -0.226 0.000 1.045 188 E CA -0.179 56.075 56.400 -0.242 0.000 0.833 188 E CB 0.481 30.093 29.700 -0.147 0.000 1.077 188 E HN 0.781 nan 8.360 nan 0.000 0.397 189 T N -2.060 112.355 114.554 -0.232 0.000 2.647 189 T HA 0.491 4.535 4.350 -0.510 0.000 0.295 189 T C -0.532 174.141 174.700 -0.046 0.000 1.126 189 T CA -0.774 61.249 62.100 -0.128 0.000 1.040 189 T CB 1.113 69.890 68.868 -0.152 0.000 1.472 189 T HN 0.047 nan 8.240 nan 0.000 0.500 190 V N 1.742 121.687 119.914 0.052 0.000 2.320 190 V HA 0.403 4.217 4.120 -0.510 0.000 0.268 190 V C -2.768 173.423 176.094 0.162 0.000 1.021 190 V CA -1.727 60.618 62.300 0.076 0.000 0.813 190 V CB 0.463 32.318 31.823 0.054 0.000 1.054 190 V HN 0.728 nan 8.190 nan 0.000 0.444 191 P HA 0.099 nan 4.420 nan 0.000 0.256 191 P C -0.085 177.347 177.300 0.221 0.000 1.189 191 P CA 0.662 63.985 63.100 0.371 0.000 0.808 191 P CB 0.288 32.279 31.700 0.487 0.000 0.793 192 Q N 1.191 121.074 119.800 0.139 0.000 2.180 192 Q HA 0.251 4.285 4.340 -0.510 0.000 0.241 192 Q C 1.555 177.561 176.000 0.010 0.000 0.970 192 Q CA -0.531 55.306 55.803 0.056 0.000 0.919 192 Q CB 0.874 29.623 28.738 0.019 0.000 1.222 192 Q HN 0.408 nan 8.270 nan 0.000 0.482 193 S N -0.144 115.550 115.700 -0.011 0.000 2.354 193 S HA -0.095 4.069 4.470 -0.510 0.000 0.219 193 S C 1.155 175.705 174.600 -0.084 0.000 1.035 193 S CA 0.726 58.898 58.200 -0.046 0.000 1.037 193 S CB -0.768 62.413 63.200 -0.033 0.000 0.956 193 S HN 0.736 nan 8.310 nan 0.000 0.428 194 G N 1.370 110.129 108.800 -0.069 0.000 2.741 194 G HA2 0.502 4.157 3.960 -0.510 0.000 0.301 194 G HA3 0.502 4.157 3.960 -0.510 0.000 0.301 194 G C -0.613 174.221 174.900 -0.108 0.000 0.834 194 G CA -0.369 44.681 45.100 -0.083 0.000 1.683 194 G HN 0.561 nan 8.290 nan 0.000 0.506 195 E N 1.107 121.212 120.200 -0.159 0.000 2.388 195 E HA 0.352 4.396 4.350 -0.510 0.000 0.289 195 E C -1.465 174.973 176.600 -0.270 0.000 0.944 195 E CA -0.607 55.651 56.400 -0.237 0.000 0.792 195 E CB 2.384 31.918 29.700 -0.277 0.000 1.239 195 E HN 0.157 nan 8.360 nan 0.000 0.412 196 V N 4.586 124.352 119.914 -0.248 0.000 2.349 196 V HA 0.411 4.225 4.120 -0.510 0.000 0.284 196 V C -0.917 175.180 176.094 0.005 0.000 1.014 196 V CA -0.562 61.679 62.300 -0.098 0.000 0.826 196 V CB 0.425 32.233 31.823 -0.025 0.000 1.009 196 V HN 0.589 nan 8.190 nan 0.000 0.431 197 Y N 2.493 122.984 120.300 0.318 0.000 2.457 197 Y HA 0.758 4.988 4.550 -0.533 0.000 0.333 197 Y C 0.767 176.927 175.900 0.434 0.000 1.119 197 Y CA -0.715 57.635 58.100 0.418 0.000 1.143 197 Y CB 2.573 41.331 38.460 0.497 0.000 1.230 197 Y HN 0.678 nan 8.280 nan 0.000 0.469 198 T N -1.328 113.608 114.554 0.637 0.000 2.956 198 T HA 0.347 4.391 4.350 -0.510 0.000 0.312 198 T C -1.595 173.106 174.700 0.001 0.000 1.151 198 T CA -0.815 61.469 62.100 0.308 0.000 1.024 198 T CB 0.956 69.936 68.868 0.188 0.000 1.140 198 T HN 0.744 nan 8.240 nan 0.000 0.473 199 c N 3.478 121.871 118.600 -0.345 0.000 2.281 199 c HA 0.657 4.921 4.570 -0.510 0.000 0.323 199 c C 0.084 173.826 174.090 -0.579 0.000 1.270 199 c CA -0.249 55.599 56.329 -0.801 0.000 1.559 199 c CB -0.067 41.817 42.510 -1.044 0.000 2.239 199 c HN 1.057 nan 8.230 nan 0.000 0.488 200 Q N 4.724 124.127 119.800 -0.662 0.000 2.314 200 Q HA 0.636 4.670 4.340 -0.510 0.000 0.259 200 Q C -1.474 174.291 176.000 -0.392 0.000 0.951 200 Q CA -0.327 55.167 55.803 -0.515 0.000 0.909 200 Q CB 1.311 29.652 28.738 -0.661 0.000 1.236 200 Q HN 0.684 nan 8.270 nan 0.000 0.444 201 V N 4.750 124.488 119.914 -0.293 0.000 2.378 201 V HA 0.318 4.132 4.120 -0.510 0.000 0.288 201 V C -0.722 175.267 176.094 -0.175 0.000 1.016 201 V CA -0.634 61.514 62.300 -0.253 0.000 0.840 201 V CB 1.629 33.291 31.823 -0.268 0.000 0.994 201 V HN 0.848 nan 8.190 nan 0.000 0.431 202 E N 4.084 124.196 120.200 -0.147 0.000 2.191 202 E HA 0.604 4.648 4.350 -0.510 0.000 0.278 202 E C -0.819 175.757 176.600 -0.040 0.000 0.972 202 E CA -0.560 55.789 56.400 -0.086 0.000 0.804 202 E CB 1.808 31.461 29.700 -0.078 0.000 1.110 202 E HN 0.702 nan 8.360 nan 0.000 0.394 203 H N 2.978 121.966 119.070 -0.136 0.000 3.123 203 H HA 0.086 4.334 4.556 -0.514 0.000 0.346 203 H C -2.315 172.974 175.328 -0.064 0.000 1.138 203 H CA -1.641 54.328 56.048 -0.132 0.000 1.273 203 H CB 2.201 31.849 29.762 -0.190 0.000 1.926 203 H HN 0.324 nan 8.280 nan 0.000 0.524 204 P HA -0.149 nan 4.420 nan 0.000 0.227 204 P C 0.933 178.180 177.300 -0.089 0.000 1.145 204 P CA 1.352 64.294 63.100 -0.263 0.000 0.769 204 P CB 0.163 31.675 31.700 -0.313 0.000 0.769 205 S N -1.690 114.047 115.700 0.063 0.000 2.517 205 S HA 0.109 4.274 4.470 -0.510 0.000 0.214 205 S C 0.813 175.485 174.600 0.120 0.000 0.991 205 S CA -0.326 57.976 58.200 0.170 0.000 0.906 205 S CB -0.621 62.777 63.200 0.329 0.000 0.789 205 S HN 0.044 nan 8.310 nan 0.000 0.513 206 L N 3.175 124.458 121.223 0.100 0.000 2.264 206 L HA 0.362 4.396 4.340 -0.510 0.000 0.289 206 L C 1.795 178.679 176.870 0.023 0.000 1.044 206 L CA -0.432 54.440 54.840 0.052 0.000 0.807 206 L CB 1.239 43.320 42.059 0.037 0.000 1.192 206 L HN 0.266 nan 8.230 nan 0.000 0.425 207 T N -0.774 113.791 114.554 0.019 0.000 2.665 207 T HA -0.152 3.892 4.350 -0.510 0.000 0.268 207 T C 0.315 175.017 174.700 0.004 0.000 1.035 207 T CA 1.321 63.428 62.100 0.011 0.000 1.151 207 T CB -0.434 68.442 68.868 0.012 0.000 0.862 207 T HN 0.721 nan 8.240 nan 0.000 0.438 208 D N 0.218 120.619 120.400 0.001 0.000 2.671 208 D HA 0.569 4.903 4.640 -0.510 0.000 0.232 208 D C -3.306 172.985 176.300 -0.015 0.000 1.114 208 D CA -2.655 51.342 54.000 -0.005 0.000 0.858 208 D CB 0.585 41.384 40.800 -0.001 0.000 1.544 208 D HN -0.011 nan 8.370 nan 0.000 0.471 209 P HA 0.017 nan 4.420 nan 0.000 0.267 209 P C -0.721 176.543 177.300 -0.060 0.000 1.175 209 P CA -0.115 62.953 63.100 -0.052 0.000 0.763 209 P CB 0.442 32.108 31.700 -0.057 0.000 0.795 210 V N 2.574 122.435 119.914 -0.088 0.000 2.459 210 V HA 0.532 4.347 4.120 -0.510 0.000 0.295 210 V C 0.365 176.381 176.094 -0.131 0.000 1.029 210 V CA -0.229 62.018 62.300 -0.088 0.000 0.874 210 V CB 1.757 33.530 31.823 -0.083 0.000 0.985 210 V HN 0.760 nan 8.190 nan 0.000 0.438 211 T N 1.780 116.270 114.554 -0.107 0.000 2.907 211 T HA 0.828 4.872 4.350 -0.510 0.000 0.292 211 T C -1.032 173.620 174.700 -0.080 0.000 1.043 211 T CA -0.770 61.250 62.100 -0.134 0.000 1.003 211 T CB 1.928 70.725 68.868 -0.118 0.000 1.084 211 T HN 0.305 nan 8.240 nan 0.000 0.483 212 V N 1.919 121.782 119.914 -0.084 0.000 2.525 212 V HA 0.484 4.298 4.120 -0.510 0.000 0.299 212 V C -0.090 176.045 176.094 0.069 0.000 1.034 212 V CA -0.813 61.484 62.300 -0.005 0.000 0.863 212 V CB 1.452 33.266 31.823 -0.015 0.000 0.999 212 V HN 1.068 nan 8.190 nan 0.000 0.423 213 E N 3.220 123.494 120.200 0.123 0.000 2.283 213 E HA 0.493 4.537 4.350 -0.510 0.000 0.271 213 E C -1.633 175.155 176.600 0.314 0.000 1.031 213 E CA -0.644 55.876 56.400 0.201 0.000 0.868 213 E CB 1.717 31.495 29.700 0.130 0.000 1.094 213 E HN 0.640 nan 8.360 nan 0.000 0.401 214 W N 3.240 124.646 121.300 0.176 0.000 3.259 214 W HA 0.386 4.727 4.660 -0.532 0.000 0.331 214 W C -1.620 175.000 176.519 0.168 0.000 1.144 214 W CA -0.500 56.955 57.345 0.183 0.000 1.227 214 W CB 1.129 30.735 29.460 0.242 0.000 1.371 214 W HN 0.361 nan 8.180 nan 0.000 0.491 215 K N 4.004 123.829 120.400 -0.959 0.000 2.435 215 K HA 0.809 4.824 4.320 -0.510 0.000 0.251 215 K C -0.018 175.661 176.600 -1.535 0.000 0.954 215 K CA -1.019 54.683 56.287 -0.974 0.000 0.820 215 K CB 2.115 34.352 32.500 -0.438 0.000 1.292 215 K HN 0.468 nan 8.250 nan 0.000 0.436 216 A N 0.000 122.197 122.820 -1.038 0.000 2.254 216 A HA 0.000 4.014 4.320 -0.510 0.000 0.244 216 A CA 0.000 51.694 52.037 -0.571 0.000 0.836 216 A CB 0.000 18.906 19.000 -0.157 0.000 0.831 216 A HN 0.000 nan 8.150 nan 0.000 0.486