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 1z0a_1_B DATA FIRST_RESID 3 DATA SEQUENCE YAYLFKYIII GDTGVGKSCL LLQFTDKRFX XXXDLTIGVE FGARMITIDG DATA SEQUENCE KQIKLQIWDT AGQESFRSIT RSYYRGAAGA LLVYDITRRD TFNHLTTWLE DATA SEQUENCE DARQHSNSNM VIMLIGNKSD LESRREVKKE EGEAFAREHG LIFMETSAKT DATA SEQUENCE ASNVEEAFIN TAKEIYE 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.827 175.900 -0.121 0.000 1.272 3 Y CA 0.000 58.064 58.100 -0.061 0.000 1.940 3 Y CB 0.000 38.424 38.460 -0.060 0.000 1.050 4 A N 0.435 123.273 122.820 0.030 0.000 2.425 4 A HA 0.388 4.708 4.320 -0.000 0.000 0.249 4 A C -0.564 176.992 177.584 -0.046 0.000 1.084 4 A CA -0.094 51.903 52.037 -0.066 0.000 0.781 4 A CB -0.066 18.909 19.000 -0.042 0.000 1.019 4 A HN 0.223 nan 8.150 nan 0.000 0.490 5 Y N 0.497 120.779 120.300 -0.032 0.000 2.702 5 Y HA 0.228 4.778 4.550 -0.000 0.000 0.336 5 Y C 0.342 176.132 175.900 -0.182 0.000 1.235 5 Y CA 0.448 58.508 58.100 -0.067 0.000 1.492 5 Y CB 0.244 38.640 38.460 -0.106 0.000 1.308 5 Y HN 0.530 nan 8.280 nan 0.000 0.589 6 L N 4.970 126.276 121.223 0.139 0.000 2.325 6 L HA 0.559 4.899 4.340 -0.000 0.000 0.281 6 L C -1.745 175.298 176.870 0.289 0.000 1.004 6 L CA -0.778 54.111 54.840 0.081 0.000 0.823 6 L CB 0.282 42.397 42.059 0.092 0.000 1.236 6 L HN 0.240 nan 8.230 nan 0.000 0.415 7 F N 3.890 123.912 119.950 0.119 0.000 2.436 7 F HA 0.488 5.015 4.527 -0.000 0.000 0.340 7 F C 0.331 176.210 175.800 0.132 0.000 1.113 7 F CA -1.141 56.940 58.000 0.136 0.000 1.022 7 F CB 1.358 40.497 39.000 0.232 0.000 1.128 7 F HN 0.418 nan 8.300 nan 0.000 0.466 8 K N 3.384 123.961 120.400 0.296 0.000 2.227 8 K HA 0.356 4.676 4.320 -0.000 0.000 0.280 8 K C -1.637 175.144 176.600 0.303 0.000 1.041 8 K CA -0.293 56.093 56.287 0.165 0.000 0.905 8 K CB 0.565 32.994 32.500 -0.118 0.000 1.068 8 K HN 0.421 nan 8.250 nan 0.000 0.470 9 Y N 4.022 124.356 120.300 0.057 0.000 2.387 9 Y HA 0.379 4.929 4.550 -0.000 0.000 0.336 9 Y C 0.337 176.212 175.900 -0.041 0.000 1.067 9 Y CA -1.641 56.475 58.100 0.028 0.000 1.114 9 Y CB 1.208 39.751 38.460 0.137 0.000 1.208 9 Y HN 0.461 nan 8.280 nan 0.000 0.458 10 I N 1.496 122.078 120.570 0.019 0.000 2.530 10 I HA 0.692 4.862 4.170 -0.000 0.000 0.297 10 I C -1.044 175.131 176.117 0.096 0.000 1.011 10 I CA -0.962 60.306 61.300 -0.053 0.000 1.107 10 I CB 2.118 39.915 38.000 -0.338 0.000 1.285 10 I HN 0.350 nan 8.210 nan 0.000 0.436 11 I N 6.350 127.053 120.570 0.222 0.000 2.378 11 I HA 0.527 4.697 4.170 -0.000 0.000 0.291 11 I C -0.267 175.914 176.117 0.107 0.000 0.992 11 I CA -0.672 60.710 61.300 0.137 0.000 1.154 11 I CB 1.626 39.722 38.000 0.160 0.000 1.315 11 I HN 0.607 nan 8.210 nan 0.000 0.448 12 I N 2.519 123.039 120.570 -0.082 0.000 2.934 12 I HA 1.081 5.251 4.170 -0.000 0.000 0.306 12 I C -0.037 175.626 176.117 -0.756 0.000 1.110 12 I CA -0.629 60.448 61.300 -0.373 0.000 1.019 12 I CB 2.389 40.275 38.000 -0.190 0.000 1.227 12 I HN 0.694 nan 8.210 nan 0.000 0.434 13 G N 1.927 109.801 108.800 -1.542 0.000 2.353 13 G HA2 0.133 4.093 3.960 -0.000 0.000 0.308 13 G HA3 0.133 4.093 3.960 -0.000 0.000 0.308 13 G C -1.878 172.641 174.900 -0.636 0.000 1.418 13 G CA -0.991 43.319 45.100 -1.315 0.000 0.966 13 G HN 0.733 nan 8.290 nan 0.000 0.638 14 D N 0.567 120.942 120.400 -0.041 0.000 2.419 14 D HA 0.420 5.060 4.640 -0.000 0.000 0.236 14 D C 1.498 177.868 176.300 0.118 0.000 1.165 14 D CA 1.083 55.238 54.000 0.258 0.000 0.882 14 D CB 0.835 41.819 40.800 0.307 0.000 1.201 14 D HN 0.702 nan 8.370 nan 0.000 0.443 15 T N -1.523 113.111 114.554 0.134 0.000 2.926 15 T HA 0.381 4.731 4.350 -0.000 0.000 0.307 15 T C 1.242 175.985 174.700 0.073 0.000 1.059 15 T CA 0.205 62.353 62.100 0.079 0.000 1.122 15 T CB 0.782 69.690 68.868 0.066 0.000 0.972 15 T HN 0.706 nan 8.240 nan 0.000 0.545 16 G N 1.457 110.290 108.800 0.055 0.000 2.162 16 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 16 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 16 G C 0.770 175.708 174.900 0.063 0.000 0.976 16 G CA 0.675 45.810 45.100 0.058 0.000 0.655 16 G HN 1.925 nan 8.290 nan 0.000 0.533 17 V N -2.717 117.229 119.914 0.053 0.000 3.306 17 V HA 0.557 4.677 4.120 -0.000 0.000 0.264 17 V C 1.897 178.011 176.094 0.033 0.000 1.149 17 V CA 1.629 63.956 62.300 0.044 0.000 1.143 17 V CB -0.027 31.814 31.823 0.031 0.000 0.767 17 V HN 2.227 nan 8.190 nan 0.000 0.476 18 G N 0.158 108.988 108.800 0.049 0.000 2.148 18 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.157 18 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.157 18 G C 0.583 175.531 174.900 0.081 0.000 1.012 18 G CA 0.273 45.420 45.100 0.079 0.000 0.677 18 G HN 0.463 nan 8.290 nan 0.000 0.506 19 K N 0.654 121.087 120.400 0.054 0.000 2.009 19 K HA -0.090 4.230 4.320 -0.000 0.000 0.210 19 K C 2.599 179.268 176.600 0.116 0.000 1.049 19 K CA 1.910 58.239 56.287 0.071 0.000 0.929 19 K CB -0.294 32.227 32.500 0.036 0.000 0.714 19 K HN 0.333 nan 8.250 nan 0.000 0.440 20 S N 0.807 116.561 115.700 0.090 0.000 2.383 20 S HA -0.131 4.339 4.470 -0.000 0.000 0.227 20 S C 2.275 176.932 174.600 0.094 0.000 1.026 20 S CA 1.036 59.287 58.200 0.084 0.000 0.981 20 S CB -0.383 62.841 63.200 0.040 0.000 0.818 20 S HN 0.347 nan 8.310 nan 0.000 0.472 21 C N 1.485 120.849 119.300 0.107 0.000 2.425 21 C HA 0.072 4.532 4.460 -0.000 0.000 0.277 21 C C 2.508 177.626 174.990 0.213 0.000 1.280 21 C CA 0.345 59.460 59.018 0.162 0.000 1.744 21 C CB -1.478 26.426 27.740 0.273 0.000 1.989 21 C HN 0.531 nan 8.230 nan 0.000 0.491 22 L N 0.172 121.521 121.223 0.210 0.000 2.083 22 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 22 L C 2.523 179.563 176.870 0.282 0.000 1.083 22 L CA 1.047 56.045 54.840 0.263 0.000 0.752 22 L CB -0.582 41.644 42.059 0.278 0.000 0.899 22 L HN 0.347 nan 8.230 nan 0.000 0.433 23 L N -0.444 120.926 121.223 0.245 0.000 2.027 23 L HA -0.198 4.142 4.340 -0.000 0.000 0.206 23 L C 2.284 179.214 176.870 0.101 0.000 1.074 23 L CA 1.603 56.560 54.840 0.196 0.000 0.745 23 L CB -0.550 41.625 42.059 0.192 0.000 0.898 23 L HN 0.093 nan 8.230 nan 0.000 0.433 24 L N -0.457 120.819 121.223 0.087 0.000 2.046 24 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 24 L C 2.586 179.482 176.870 0.045 0.000 1.077 24 L CA 2.044 56.910 54.840 0.044 0.000 0.747 24 L CB -0.840 41.237 42.059 0.031 0.000 0.896 24 L HN 0.497 nan 8.230 nan 0.000 0.432 25 Q N -1.134 118.728 119.800 0.103 0.000 2.050 25 Q HA -0.267 4.073 4.340 -0.000 0.000 0.202 25 Q C 2.109 178.132 176.000 0.037 0.000 0.980 25 Q CA 2.287 58.150 55.803 0.100 0.000 0.840 25 Q CB -0.645 28.186 28.738 0.156 0.000 0.898 25 Q HN 0.535 nan 8.270 nan 0.000 0.424 26 F N 0.182 120.025 119.950 -0.177 0.000 2.146 26 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 26 F C 2.136 177.768 175.800 -0.279 0.000 1.096 26 F CA 2.074 59.854 58.000 -0.367 0.000 1.275 26 F CB -0.655 37.720 39.000 -1.042 0.000 1.008 26 F HN 0.286 nan 8.300 nan 0.000 0.480 27 T N -3.145 111.222 114.554 -0.311 0.000 2.852 27 T HA -0.029 4.321 4.350 -0.000 0.000 0.256 27 T C 1.277 175.836 174.700 -0.236 0.000 1.038 27 T CA 1.490 63.393 62.100 -0.328 0.000 1.141 27 T CB -0.520 68.264 68.868 -0.140 0.000 0.869 27 T HN 0.188 nan 8.240 nan 0.000 0.439 28 D N 0.660 120.977 120.400 -0.138 0.000 2.398 28 D HA 0.283 4.923 4.640 -0.000 0.000 0.210 28 D C -0.128 176.128 176.300 -0.073 0.000 1.094 28 D CA -0.239 53.704 54.000 -0.095 0.000 0.839 28 D CB 0.005 40.771 40.800 -0.058 0.000 0.963 28 D HN 0.318 nan 8.370 nan 0.000 0.506 29 K N -0.286 120.066 120.400 -0.079 0.000 3.311 29 K HA -0.232 4.088 4.320 -0.000 0.000 0.270 29 K C 0.025 176.628 176.600 0.005 0.000 0.927 29 K CA 0.666 56.930 56.287 -0.039 0.000 0.706 29 K CB -1.437 31.027 32.500 -0.059 0.000 1.418 29 K HN 0.327 nan 8.250 nan 0.000 0.459 30 R N 0.175 120.698 120.500 0.039 0.000 2.734 30 R HA 0.815 5.155 4.340 -0.000 0.000 0.271 30 R C -1.797 174.601 176.300 0.164 0.000 1.021 30 R CA -0.308 55.838 56.100 0.076 0.000 0.893 30 R CB 1.026 31.343 30.300 0.028 0.000 1.244 30 R HN 0.190 nan 8.270 nan 0.000 0.464 37 L N 2.672 123.868 121.223 -0.045 0.000 2.540 37 L HA 0.190 4.530 4.340 -0.000 0.000 0.276 37 L C 1.932 178.781 176.870 -0.035 0.000 1.212 37 L CA 1.231 56.043 54.840 -0.046 0.000 0.893 37 L CB 0.806 42.829 42.059 -0.059 0.000 1.138 37 L HN 0.489 nan 8.230 nan 0.000 0.491 38 T N 2.770 117.304 114.554 -0.033 0.000 3.037 38 T HA 0.256 4.606 4.350 -0.000 0.000 0.252 38 T C 0.568 175.252 174.700 -0.026 0.000 1.073 38 T CA 0.330 62.415 62.100 -0.026 0.000 1.091 38 T CB -0.015 68.838 68.868 -0.024 0.000 0.935 38 T HN 0.436 nan 8.240 nan 0.000 0.488 39 I N -0.106 120.446 120.570 -0.031 0.000 2.743 39 I HA 0.558 4.728 4.170 -0.000 0.000 0.292 39 I C -0.289 175.808 176.117 -0.034 0.000 1.343 39 I CA 0.248 61.530 61.300 -0.030 0.000 1.038 39 I CB 1.484 39.469 38.000 -0.025 0.000 1.311 39 I HN 0.601 nan 8.210 nan 0.000 0.426 40 G N 4.389 113.171 108.800 -0.030 0.000 2.373 40 G HA2 0.131 4.091 3.960 -0.000 0.000 0.634 40 G HA3 0.131 4.091 3.960 -0.000 0.000 0.634 40 G C -1.974 172.912 174.900 -0.023 0.000 1.267 40 G CA -0.410 44.674 45.100 -0.027 0.000 1.008 40 G HN 0.732 nan 8.290 nan 0.000 0.497 41 V N 1.186 121.081 119.914 -0.033 0.000 2.769 41 V HA 0.789 4.909 4.120 -0.000 0.000 0.312 41 V C 0.036 175.978 176.094 -0.253 0.000 1.061 41 V CA 0.018 62.316 62.300 -0.004 0.000 0.931 41 V CB 1.698 33.631 31.823 0.182 0.000 1.010 41 V HN 1.165 nan 8.190 nan 0.000 0.433 42 E N 3.302 123.339 120.200 -0.272 0.000 2.367 42 E HA 0.770 5.120 4.350 -0.000 0.000 0.273 42 E C -1.852 174.456 176.600 -0.486 0.000 0.903 42 E CA -0.755 55.311 56.400 -0.557 0.000 0.764 42 E CB 2.654 32.185 29.700 -0.280 0.000 1.252 42 E HN 0.440 nan 8.360 nan 0.000 0.446 43 F N -0.404 119.404 119.950 -0.236 0.000 2.569 43 F HA 0.778 5.305 4.527 -0.000 0.000 0.312 43 F C 0.065 175.808 175.800 -0.095 0.000 1.109 43 F CA -0.974 56.903 58.000 -0.206 0.000 0.919 43 F CB 1.733 40.428 39.000 -0.507 0.000 1.211 43 F HN 0.627 nan 8.300 nan 0.000 0.446 44 G N 0.101 109.005 108.800 0.172 0.000 2.537 44 G HA2 0.822 4.782 3.960 -0.000 0.000 0.323 44 G HA3 0.822 4.782 3.960 -0.000 0.000 0.323 44 G C -1.781 173.197 174.900 0.130 0.000 1.207 44 G CA -0.902 44.261 45.100 0.104 0.000 0.976 44 G HN 1.062 nan 8.290 nan 0.000 0.487 45 A N -0.040 122.816 122.820 0.060 0.000 2.454 45 A HA 0.941 5.261 4.320 -0.000 0.000 0.302 45 A C -0.459 177.109 177.584 -0.026 0.000 1.079 45 A CA -0.790 51.274 52.037 0.044 0.000 0.731 45 A CB 2.051 21.075 19.000 0.040 0.000 1.299 45 A HN 0.898 nan 8.150 nan 0.000 0.413 46 R N 1.523 122.011 120.500 -0.020 0.000 2.536 46 R HA 0.444 4.784 4.340 -0.000 0.000 0.269 46 R C -1.521 174.753 176.300 -0.043 0.000 1.113 46 R CA -0.498 55.547 56.100 -0.092 0.000 0.948 46 R CB 1.264 31.413 30.300 -0.252 0.000 1.237 46 R HN 0.730 nan 8.270 nan 0.000 0.441 47 M N 6.403 125.965 119.600 -0.063 0.000 2.146 47 M HA 0.341 4.821 4.480 -0.000 0.000 0.357 47 M C -0.087 176.189 176.300 -0.040 0.000 1.261 47 M CA -0.297 54.974 55.300 -0.048 0.000 1.106 47 M CB 0.653 33.223 32.600 -0.050 0.000 1.612 47 M HN 0.619 nan 8.290 nan 0.000 0.470 48 I N -0.304 120.253 120.570 -0.022 0.000 3.206 48 I HA 0.708 4.878 4.170 -0.000 0.000 0.313 48 I C -0.607 175.492 176.117 -0.030 0.000 1.103 48 I CA -0.729 60.570 61.300 -0.001 0.000 0.985 48 I CB 2.457 40.500 38.000 0.072 0.000 1.240 48 I HN 0.362 nan 8.210 nan 0.000 0.464 49 T N 4.327 118.867 114.554 -0.023 0.000 2.797 49 T HA 0.635 4.985 4.350 -0.000 0.000 0.279 49 T C -0.419 174.246 174.700 -0.058 0.000 0.991 49 T CA -0.276 61.794 62.100 -0.050 0.000 0.979 49 T CB 1.262 70.106 68.868 -0.039 0.000 0.943 49 T HN 0.309 nan 8.240 nan 0.000 0.444 50 I N 2.884 123.377 120.570 -0.129 0.000 2.468 50 I HA 0.289 4.459 4.170 -0.000 0.000 0.285 50 I C 0.230 176.192 176.117 -0.259 0.000 1.039 50 I CA -0.518 60.670 61.300 -0.186 0.000 1.074 50 I CB 1.205 39.044 38.000 -0.268 0.000 1.228 50 I HN 0.735 nan 8.210 nan 0.000 0.436 51 D N 5.450 125.773 120.400 -0.128 0.000 2.697 51 D HA -0.184 4.456 4.640 -0.000 0.000 0.235 51 D C 1.381 177.649 176.300 -0.054 0.000 1.167 51 D CA 1.676 55.639 54.000 -0.061 0.000 0.656 51 D CB -0.515 40.282 40.800 -0.006 0.000 1.025 51 D HN 1.128 nan 8.370 nan 0.000 0.419 52 G N -1.102 107.668 108.800 -0.050 0.000 2.377 52 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.250 52 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.250 52 G C 0.662 175.528 174.900 -0.056 0.000 1.039 52 G CA 1.254 46.332 45.100 -0.037 0.000 0.625 52 G HN 1.262 nan 8.290 nan 0.000 0.526 53 K N 1.212 121.557 120.400 -0.092 0.000 2.298 53 K HA 0.645 4.965 4.320 -0.000 0.000 0.280 53 K C 0.453 176.985 176.600 -0.113 0.000 1.032 53 K CA -0.101 56.126 56.287 -0.099 0.000 0.958 53 K CB 0.317 32.760 32.500 -0.096 0.000 0.978 53 K HN 0.411 nan 8.250 nan 0.000 0.472 54 Q N 1.113 120.857 119.800 -0.093 0.000 2.288 54 Q HA 0.422 4.762 4.340 -0.000 0.000 0.258 54 Q C -0.484 175.453 176.000 -0.105 0.000 0.957 54 Q CA -0.147 55.605 55.803 -0.086 0.000 0.919 54 Q CB 0.824 29.524 28.738 -0.064 0.000 1.185 54 Q HN 0.651 nan 8.270 nan 0.000 0.408 55 I N 1.649 122.147 120.570 -0.120 0.000 2.466 55 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 55 I C 0.203 176.219 176.117 -0.168 0.000 1.026 55 I CA -0.772 60.407 61.300 -0.201 0.000 1.078 55 I CB 1.717 39.532 38.000 -0.310 0.000 1.249 55 I HN 0.379 nan 8.210 nan 0.000 0.429 56 K N 7.498 127.801 120.400 -0.162 0.000 2.227 56 K HA 0.770 5.089 4.320 -0.000 0.000 0.280 56 K C -0.987 175.559 176.600 -0.089 0.000 1.041 56 K CA -0.340 55.893 56.287 -0.089 0.000 0.905 56 K CB 0.873 33.349 32.500 -0.041 0.000 1.068 56 K HN 0.604 nan 8.250 nan 0.000 0.470 57 L N 1.943 123.140 121.223 -0.044 0.000 2.307 57 L HA 0.463 4.803 4.340 -0.000 0.000 0.284 57 L C 0.270 177.152 176.870 0.021 0.000 1.023 57 L CA -0.836 53.971 54.840 -0.055 0.000 0.810 57 L CB 2.061 44.030 42.059 -0.150 0.000 1.231 57 L HN 0.829 nan 8.230 nan 0.000 0.423 58 Q N 3.742 123.590 119.800 0.079 0.000 2.339 58 Q HA 0.541 4.881 4.340 -0.000 0.000 0.268 58 Q C -1.402 174.798 176.000 0.334 0.000 1.027 58 Q CA -0.566 55.351 55.803 0.191 0.000 0.759 58 Q CB 1.597 30.459 28.738 0.205 0.000 1.244 58 Q HN 0.571 nan 8.270 nan 0.000 0.464 59 I N 3.612 124.399 120.570 0.362 0.000 2.339 59 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 59 I C -0.903 175.558 176.117 0.573 0.000 0.994 59 I CA -0.481 61.097 61.300 0.463 0.000 1.191 59 I CB 0.712 38.953 38.000 0.402 0.000 1.343 59 I HN 0.482 nan 8.210 nan 0.000 0.458 60 W N 4.493 125.928 121.300 0.224 0.000 2.449 60 W HA 0.530 5.190 4.660 0.000 0.000 0.331 60 W C -0.243 176.459 176.519 0.306 0.000 1.119 60 W CA -0.497 57.005 57.345 0.261 0.000 1.240 60 W CB 0.857 30.308 29.460 -0.014 0.000 1.251 60 W HN 0.313 nan 8.180 nan 0.000 0.576 61 D N 0.415 121.159 120.400 0.573 0.000 2.890 61 D HA 0.286 4.926 4.640 -0.000 0.000 0.233 61 D C -1.143 175.373 176.300 0.360 0.000 1.306 61 D CA -0.332 53.935 54.000 0.446 0.000 0.929 61 D CB 1.429 42.377 40.800 0.248 0.000 1.512 61 D HN 0.063 nan 8.370 nan 0.000 0.568 62 T N 2.360 117.028 114.554 0.190 0.000 2.771 62 T HA 0.620 4.970 4.350 -0.000 0.000 0.291 62 T C 0.098 174.780 174.700 -0.030 0.000 0.954 62 T CA -0.405 61.661 62.100 -0.058 0.000 1.045 62 T CB 1.083 69.685 68.868 -0.444 0.000 0.917 62 T HN 0.484 nan 8.240 nan 0.000 0.484 63 A N 2.623 125.430 122.820 -0.021 0.000 2.451 63 A HA 0.552 4.872 4.320 -0.000 0.000 0.266 63 A C 1.458 179.028 177.584 -0.024 0.000 1.119 63 A CA 0.121 52.147 52.037 -0.018 0.000 0.786 63 A CB -0.683 18.302 19.000 -0.025 0.000 1.061 63 A HN 1.466 nan 8.150 nan 0.000 0.503 64 G N 2.108 110.902 108.800 -0.010 0.000 2.198 64 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 64 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 64 G C 0.184 175.084 174.900 -0.000 0.000 1.025 64 G CA 0.445 45.543 45.100 -0.004 0.000 0.769 64 G HN 1.388 nan 8.290 nan 0.000 0.507 65 Q N -1.613 118.192 119.800 0.008 0.000 2.286 65 Q HA 0.561 4.901 4.340 -0.000 0.000 0.290 65 Q C 0.942 177.018 176.000 0.126 0.000 1.049 65 Q CA 0.755 56.590 55.803 0.053 0.000 0.923 65 Q CB 0.503 29.295 28.738 0.090 0.000 1.183 65 Q HN 0.761 nan 8.270 nan 0.000 0.383 66 E N 2.474 122.718 120.200 0.072 0.000 2.290 66 E HA 0.075 4.425 4.350 -0.000 0.000 0.199 66 E C 0.817 177.426 176.600 0.015 0.000 0.912 66 E CA 0.888 57.320 56.400 0.053 0.000 0.924 66 E CB 0.653 30.327 29.700 -0.043 0.000 0.901 66 E HN 0.847 nan 8.360 nan 0.000 0.487 67 S N -1.898 113.667 115.700 -0.224 0.000 2.720 67 S HA 0.496 4.966 4.470 -0.000 0.000 0.287 67 S C 0.894 174.969 174.600 -0.875 0.000 1.168 67 S CA -0.071 57.680 58.200 -0.748 0.000 0.832 67 S CB 0.336 63.131 63.200 -0.674 0.000 1.166 67 S HN 0.759 nan 8.310 nan 0.000 0.493 68 F N 0.932 120.230 119.950 -1.087 0.000 2.192 68 F HA 0.051 4.578 4.527 0.000 0.000 0.301 68 F C 2.081 177.741 175.800 -0.233 0.000 1.079 68 F CA 1.027 58.731 58.000 -0.493 0.000 1.303 68 F CB -0.688 38.108 39.000 -0.340 0.000 1.024 68 F HN 0.465 nan 8.300 nan 0.000 0.494 69 R N 0.328 120.102 120.500 -1.210 0.000 2.200 69 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 69 R C 2.415 178.509 176.300 -0.343 0.000 1.127 69 R CA 1.190 56.814 56.100 -0.794 0.000 0.989 69 R CB -0.569 29.226 30.300 -0.841 0.000 0.869 69 R HN 0.482 nan 8.270 nan 0.000 0.459 70 S N 0.141 115.668 115.700 -0.289 0.000 2.527 70 S HA 0.069 4.539 4.470 -0.000 0.000 0.222 70 S C 0.730 175.249 174.600 -0.135 0.000 0.985 70 S CA -0.044 58.056 58.200 -0.167 0.000 0.921 70 S CB 0.244 63.366 63.200 -0.131 0.000 0.772 70 S HN 0.015 nan 8.310 nan 0.000 0.529 71 I N 4.049 124.540 120.570 -0.132 0.000 2.371 71 I HA 0.210 4.380 4.170 -0.000 0.000 0.290 71 I C 0.995 177.069 176.117 -0.071 0.000 1.028 71 I CA -0.169 61.016 61.300 -0.191 0.000 1.345 71 I CB 0.363 38.191 38.000 -0.286 0.000 1.407 71 I HN 0.246 nan 8.210 nan 0.000 0.501 72 T N 4.418 118.963 114.554 -0.016 0.000 2.828 72 T HA 0.267 4.617 4.350 -0.000 0.000 0.290 72 T C 1.432 176.261 174.700 0.216 0.000 1.019 72 T CA -0.624 61.545 62.100 0.115 0.000 1.031 72 T CB 1.280 70.239 68.868 0.151 0.000 1.001 72 T HN 0.454 nan 8.240 nan 0.000 0.531 73 R N 1.152 121.808 120.500 0.259 0.000 2.081 73 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 73 R C 2.743 179.199 176.300 0.261 0.000 1.131 73 R CA 1.348 57.640 56.100 0.321 0.000 0.960 73 R CB -1.474 28.971 30.300 0.242 0.000 0.856 73 R HN 0.707 nan 8.270 nan 0.000 0.436 74 S N 0.775 116.609 115.700 0.222 0.000 2.383 74 S HA -0.185 4.285 4.470 -0.000 0.000 0.229 74 S C 1.691 176.393 174.600 0.170 0.000 1.030 74 S CA 1.272 59.599 58.200 0.211 0.000 1.002 74 S CB -0.390 62.977 63.200 0.279 0.000 0.829 74 S HN 0.377 nan 8.310 nan 0.000 0.467 75 Y N 0.747 121.104 120.300 0.095 0.000 2.163 75 Y HA -0.188 4.362 4.550 -0.000 0.000 0.288 75 Y C 2.017 177.791 175.900 -0.211 0.000 1.136 75 Y CA 1.438 59.535 58.100 -0.004 0.000 1.147 75 Y CB -0.484 37.986 38.460 0.016 0.000 0.987 75 Y HN 0.203 nan 8.280 nan 0.000 0.509 76 Y N 0.389 120.728 120.300 0.066 0.000 2.242 76 Y HA -0.092 4.458 4.550 -0.000 0.000 0.291 76 Y C 1.448 177.252 175.900 -0.158 0.000 1.137 76 Y CA 1.230 59.312 58.100 -0.030 0.000 1.181 76 Y CB -0.638 37.893 38.460 0.119 0.000 0.989 76 Y HN -0.091 nan 8.280 nan 0.000 0.527 77 R N 0.262 120.775 120.500 0.020 0.000 2.484 77 R HA 0.184 4.524 4.340 -0.000 0.000 0.293 77 R C 1.094 177.306 176.300 -0.146 0.000 1.023 77 R CA 0.990 57.071 56.100 -0.031 0.000 1.037 77 R CB -0.297 30.006 30.300 0.005 0.000 0.951 77 R HN 0.587 nan 8.270 nan 0.000 0.418 78 G N 2.275 111.018 108.800 -0.095 0.000 2.162 78 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 78 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 78 G C 0.129 174.951 174.900 -0.130 0.000 0.976 78 G CA 0.142 45.181 45.100 -0.102 0.000 0.655 78 G HN 0.914 nan 8.290 nan 0.000 0.533 79 A N 0.072 122.794 122.820 -0.164 0.000 2.522 79 A HA 0.721 5.041 4.320 -0.000 0.000 0.256 79 A C 1.542 179.059 177.584 -0.111 0.000 1.086 79 A CA 1.162 53.102 52.037 -0.160 0.000 0.763 79 A CB 0.539 19.436 19.000 -0.172 0.000 1.024 79 A HN 1.751 nan 8.150 nan 0.000 0.502 80 A N 2.737 125.504 122.820 -0.089 0.000 2.081 80 A HA 0.490 4.810 4.320 -0.000 0.000 0.214 80 A C 1.147 178.597 177.584 -0.223 0.000 1.158 80 A CA 1.086 53.017 52.037 -0.175 0.000 0.724 80 A CB -0.067 18.776 19.000 -0.262 0.000 0.826 80 A HN 1.638 nan 8.150 nan 0.000 0.463 81 G N -1.605 107.069 108.800 -0.210 0.000 2.682 81 G HA2 0.609 4.569 3.960 -0.000 0.000 0.300 81 G HA3 0.609 4.569 3.960 -0.000 0.000 0.300 81 G C -1.029 173.656 174.900 -0.357 0.000 1.391 81 G CA 0.180 45.023 45.100 -0.429 0.000 0.990 81 G HN 0.788 nan 8.290 nan 0.000 0.501 82 A N 1.171 123.811 122.820 -0.301 0.000 2.343 82 A HA 0.744 5.064 4.320 -0.000 0.000 0.316 82 A C -1.227 176.220 177.584 -0.230 0.000 1.104 82 A CA -0.555 51.373 52.037 -0.183 0.000 0.768 82 A CB 1.492 20.462 19.000 -0.049 0.000 1.213 82 A HN 0.579 nan 8.150 nan 0.000 0.456 83 L N 2.716 123.818 121.223 -0.203 0.000 2.264 83 L HA 0.380 4.720 4.340 -0.000 0.000 0.287 83 L C -0.375 176.416 176.870 -0.131 0.000 1.039 83 L CA -0.278 54.434 54.840 -0.213 0.000 0.829 83 L CB 0.906 42.790 42.059 -0.291 0.000 1.211 83 L HN 0.661 nan 8.230 nan 0.000 0.427 84 L N 6.062 127.229 121.223 -0.094 0.000 2.261 84 L HA 0.546 4.886 4.340 -0.000 0.000 0.289 84 L C -0.500 176.328 176.870 -0.070 0.000 1.059 84 L CA 0.042 54.833 54.840 -0.082 0.000 0.816 84 L CB 0.999 43.060 42.059 0.003 0.000 1.191 84 L HN 0.283 nan 8.230 nan 0.000 0.431 85 V N 6.451 126.281 119.914 -0.140 0.000 2.513 85 V HA 0.551 4.671 4.120 -0.000 0.000 0.299 85 V C -0.491 175.602 176.094 -0.001 0.000 1.035 85 V CA -0.614 61.625 62.300 -0.102 0.000 0.889 85 V CB 1.183 32.929 31.823 -0.128 0.000 0.988 85 V HN 0.750 nan 8.190 nan 0.000 0.440 86 Y N 0.467 120.750 120.300 -0.029 0.000 2.634 86 Y HA 0.800 5.350 4.550 -0.000 0.000 0.340 86 Y C -0.902 175.029 175.900 0.052 0.000 1.058 86 Y CA -1.510 56.606 58.100 0.028 0.000 1.081 86 Y CB 1.617 40.134 38.460 0.094 0.000 1.295 86 Y HN 0.516 nan 8.280 nan 0.000 0.487 87 D N 1.980 122.518 120.400 0.231 0.000 2.349 87 D HA 0.180 4.820 4.640 -0.000 0.000 0.232 87 D C 0.875 177.303 176.300 0.214 0.000 1.071 87 D CA -0.557 53.514 54.000 0.118 0.000 0.832 87 D CB 1.260 42.133 40.800 0.122 0.000 1.086 87 D HN 0.794 nan 8.370 nan 0.000 0.504 88 I N 1.700 122.329 120.570 0.099 0.000 2.567 88 I HA -0.136 4.034 4.170 -0.000 0.000 0.257 88 I C 1.643 177.825 176.117 0.108 0.000 1.184 88 I CA 1.533 62.928 61.300 0.158 0.000 1.451 88 I CB -0.494 37.548 38.000 0.070 0.000 1.089 88 I HN 0.340 nan 8.210 nan 0.000 0.441 89 T N -1.334 113.269 114.554 0.082 0.000 3.100 89 T HA 0.226 4.576 4.350 -0.000 0.000 0.253 89 T C 0.789 175.530 174.700 0.068 0.000 1.118 89 T CA -0.235 61.901 62.100 0.059 0.000 1.058 89 T CB -0.170 68.725 68.868 0.045 0.000 0.953 89 T HN 0.440 nan 8.240 nan 0.000 0.515 90 R N 0.699 121.260 120.500 0.100 0.000 2.507 90 R HA 0.437 4.777 4.340 -0.000 0.000 0.298 90 R C 0.777 177.147 176.300 0.117 0.000 1.087 90 R CA -0.610 55.550 56.100 0.099 0.000 0.917 90 R CB 1.374 31.740 30.300 0.109 0.000 1.173 90 R HN 0.088 nan 8.270 nan 0.000 0.472 91 R N 1.913 122.455 120.500 0.070 0.000 2.152 91 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 91 R C 1.240 177.586 176.300 0.077 0.000 1.117 91 R CA 2.235 58.370 56.100 0.058 0.000 0.981 91 R CB 0.160 30.467 30.300 0.011 0.000 0.870 91 R HN 0.643 nan 8.270 nan 0.000 0.451 92 D N -0.524 119.901 120.400 0.041 0.000 2.219 92 D HA -0.156 4.484 4.640 -0.000 0.000 0.205 92 D C 1.634 177.896 176.300 -0.063 0.000 0.970 92 D CA 1.686 55.650 54.000 -0.061 0.000 0.851 92 D CB -0.625 40.171 40.800 -0.006 0.000 0.943 92 D HN 0.362 nan 8.370 nan 0.000 0.488 93 T N -2.256 112.387 114.554 0.149 0.000 2.915 93 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 93 T C 1.851 176.653 174.700 0.170 0.000 1.071 93 T CA 0.541 62.796 62.100 0.259 0.000 1.132 93 T CB -0.924 68.104 68.868 0.268 0.000 0.878 93 T HN 0.146 nan 8.240 nan 0.000 0.479 94 F N 2.663 122.553 119.950 -0.100 0.000 2.293 94 F HA 0.166 4.693 4.527 -0.000 0.000 0.297 94 F C 1.956 177.568 175.800 -0.313 0.000 1.089 94 F CA 0.652 58.424 58.000 -0.380 0.000 1.377 94 F CB -0.339 38.355 39.000 -0.509 0.000 1.051 94 F HN 0.050 nan 8.300 nan 0.000 0.511 95 N N -0.073 118.517 118.700 -0.182 0.000 2.244 95 N HA -0.160 4.580 4.740 -0.000 0.000 0.183 95 N C 1.229 176.587 175.510 -0.252 0.000 1.016 95 N CA 1.458 54.355 53.050 -0.255 0.000 0.866 95 N CB -0.701 37.630 38.487 -0.260 0.000 0.980 95 N HN 0.518 nan 8.380 nan 0.000 0.430 96 H N -0.067 118.999 119.070 -0.008 0.000 2.547 96 H HA 0.210 4.766 4.556 0.000 0.000 0.266 96 H C 1.790 177.209 175.328 0.151 0.000 0.988 96 H CA -0.157 55.944 56.048 0.089 0.000 1.147 96 H CB 0.189 30.079 29.762 0.214 0.000 1.365 96 H HN 0.076 nan 8.280 nan 0.000 0.589 97 L N -0.131 121.090 121.223 -0.002 0.000 2.083 97 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 97 L C 2.198 179.118 176.870 0.083 0.000 1.083 97 L CA 1.355 56.139 54.840 -0.094 0.000 0.752 97 L CB -0.454 41.105 42.059 -0.832 0.000 0.899 97 L HN 0.340 nan 8.230 nan 0.000 0.433 98 T N -1.323 113.280 114.554 0.081 0.000 2.708 98 T HA -0.192 4.158 4.350 -0.000 0.000 0.266 98 T C 1.896 176.625 174.700 0.048 0.000 1.037 98 T CA 1.919 64.084 62.100 0.107 0.000 1.146 98 T CB -0.372 68.550 68.868 0.089 0.000 0.865 98 T HN 0.338 nan 8.240 nan 0.000 0.435 99 T N 0.594 115.175 114.554 0.046 0.000 2.622 99 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 99 T C 1.620 176.273 174.700 -0.078 0.000 1.047 99 T CA 1.477 63.543 62.100 -0.057 0.000 1.159 99 T CB -0.592 68.255 68.868 -0.034 0.000 0.863 99 T HN 0.529 nan 8.240 nan 0.000 0.422 100 W N 0.918 122.246 121.300 0.048 0.000 2.318 100 W HA -0.086 4.574 4.660 -0.000 0.000 0.313 100 W C 2.245 178.783 176.519 0.031 0.000 1.221 100 W CA 0.320 57.713 57.345 0.079 0.000 1.266 100 W CB -0.817 28.697 29.460 0.089 0.000 1.150 100 W HN 0.159 nan 8.180 nan 0.000 0.496 101 L N 0.828 122.201 121.223 0.251 0.000 2.046 101 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 101 L C 2.023 178.915 176.870 0.037 0.000 1.077 101 L CA 2.023 56.940 54.840 0.129 0.000 0.747 101 L CB -0.967 41.132 42.059 0.068 0.000 0.896 101 L HN 0.041 nan 8.230 nan 0.000 0.432 102 E N -0.808 119.375 120.200 -0.027 0.000 2.072 102 E HA -0.250 4.100 4.350 -0.000 0.000 0.191 102 E C 1.740 178.271 176.600 -0.114 0.000 0.985 102 E CA 1.329 57.679 56.400 -0.084 0.000 0.801 102 E CB -0.092 29.536 29.700 -0.119 0.000 0.750 102 E HN 0.610 nan 8.360 nan 0.000 0.452 103 D N 0.227 120.521 120.400 -0.177 0.000 2.144 103 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 103 D C 1.886 178.140 176.300 -0.075 0.000 0.978 103 D CA 1.190 55.081 54.000 -0.181 0.000 0.833 103 D CB 0.065 40.646 40.800 -0.365 0.000 0.961 103 D HN 0.146 nan 8.370 nan 0.000 0.470 104 A N 0.657 123.498 122.820 0.035 0.000 1.883 104 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 104 A C 2.195 179.720 177.584 -0.100 0.000 1.186 104 A CA 1.287 53.333 52.037 0.016 0.000 0.624 104 A CB -0.477 18.644 19.000 0.201 0.000 0.822 104 A HN 0.166 nan 8.150 nan 0.000 0.444 105 R N -1.062 119.410 120.500 -0.047 0.000 2.115 105 R HA -0.109 4.231 4.340 -0.000 0.000 0.230 105 R C 2.501 178.750 176.300 -0.085 0.000 1.111 105 R CA 1.502 57.566 56.100 -0.059 0.000 0.976 105 R CB -0.925 29.351 30.300 -0.040 0.000 0.870 105 R HN 0.746 nan 8.270 nan 0.000 0.445 106 Q N 0.575 120.330 119.800 -0.075 0.000 2.436 106 Q HA -0.096 4.244 4.340 -0.000 0.000 0.209 106 Q C 0.711 176.579 176.000 -0.220 0.000 0.965 106 Q CA 1.544 57.288 55.803 -0.098 0.000 0.910 106 Q CB -0.490 28.225 28.738 -0.039 0.000 0.980 106 Q HN 0.574 nan 8.270 nan 0.000 0.491 107 H N -1.349 117.506 119.070 -0.359 0.000 2.785 107 H HA 0.476 5.032 4.556 -0.000 0.000 0.268 107 H C -0.603 174.510 175.328 -0.359 0.000 1.153 107 H CA 0.224 55.994 56.048 -0.464 0.000 1.111 107 H CB 1.215 30.346 29.762 -1.051 0.000 1.633 107 H HN 0.350 nan 8.280 nan 0.000 0.576 108 S N -0.513 115.092 115.700 -0.158 0.000 2.570 108 S HA 0.462 4.932 4.470 -0.000 0.000 0.286 108 S C 0.220 174.767 174.600 -0.088 0.000 1.099 108 S CA -0.538 57.602 58.200 -0.101 0.000 0.913 108 S CB 1.224 64.379 63.200 -0.076 0.000 1.085 108 S HN 0.650 nan 8.310 nan 0.000 0.480 109 N N 0.515 119.169 118.700 -0.077 0.000 2.395 109 N HA 0.385 5.125 4.740 -0.000 0.000 0.246 109 N C 1.429 176.893 175.510 -0.076 0.000 1.246 109 N CA 0.378 53.383 53.050 -0.076 0.000 0.879 109 N CB -0.546 37.895 38.487 -0.077 0.000 1.098 109 N HN 0.869 nan 8.380 nan 0.000 0.444 110 S N 0.197 115.854 115.700 -0.071 0.000 2.402 110 S HA -0.175 4.294 4.470 -0.000 0.000 0.233 110 S C 1.563 176.119 174.600 -0.074 0.000 1.030 110 S CA 1.552 59.712 58.200 -0.067 0.000 1.003 110 S CB -0.230 62.934 63.200 -0.060 0.000 0.813 110 S HN 0.770 nan 8.310 nan 0.000 0.477 111 N N 0.337 118.985 118.700 -0.086 0.000 2.461 111 N HA 0.101 4.841 4.740 -0.000 0.000 0.188 111 N C 0.278 175.713 175.510 -0.125 0.000 1.134 111 N CA 0.041 53.028 53.050 -0.105 0.000 0.878 111 N CB -0.052 38.365 38.487 -0.117 0.000 0.972 111 N HN 0.604 nan 8.380 nan 0.000 0.456 112 M N 1.626 121.159 119.600 -0.112 0.000 2.184 112 M HA 0.074 4.554 4.480 -0.000 0.000 0.351 112 M C -0.624 175.602 176.300 -0.123 0.000 1.395 112 M CA -0.080 55.144 55.300 -0.126 0.000 1.117 112 M CB 0.705 33.245 32.600 -0.100 0.000 1.708 112 M HN -0.305 nan 8.290 nan 0.000 0.468 113 V N 7.462 127.279 119.914 -0.162 0.000 2.488 113 V HA 0.247 4.367 4.120 -0.000 0.000 0.277 113 V C 0.121 176.121 176.094 -0.157 0.000 1.046 113 V CA -0.072 62.138 62.300 -0.150 0.000 0.986 113 V CB 0.897 32.615 31.823 -0.175 0.000 0.989 113 V HN 0.704 nan 8.190 nan 0.000 0.475 114 I N 5.860 126.371 120.570 -0.098 0.000 2.382 114 I HA 0.423 4.593 4.170 -0.000 0.000 0.286 114 I C -0.122 175.962 176.117 -0.054 0.000 1.002 114 I CA -0.210 61.043 61.300 -0.078 0.000 1.135 114 I CB 1.531 39.523 38.000 -0.014 0.000 1.288 114 I HN 0.552 nan 8.210 nan 0.000 0.448 115 M N 7.068 126.604 119.600 -0.107 0.000 2.113 115 M HA 0.366 4.846 4.480 -0.000 0.000 0.352 115 M C -1.065 175.225 176.300 -0.016 0.000 1.170 115 M CA -0.921 54.337 55.300 -0.069 0.000 1.053 115 M CB 1.251 33.754 32.600 -0.162 0.000 1.601 115 M HN 0.442 nan 8.290 nan 0.000 0.459 116 L N 6.993 128.294 121.223 0.129 0.000 2.367 116 L HA 0.435 4.775 4.340 -0.000 0.000 0.275 116 L C -1.125 175.804 176.870 0.098 0.000 1.129 116 L CA 0.576 55.563 54.840 0.245 0.000 0.839 116 L CB 0.391 42.772 42.059 0.537 0.000 1.133 116 L HN 0.622 nan 8.230 nan 0.000 0.453 117 I N 4.781 125.340 120.570 -0.018 0.000 2.447 117 I HA 0.340 4.510 4.170 -0.000 0.000 0.287 117 I C 0.372 176.202 176.117 -0.478 0.000 1.023 117 I CA -0.616 60.523 61.300 -0.268 0.000 1.083 117 I CB 1.761 39.609 38.000 -0.252 0.000 1.245 117 I HN 0.732 nan 8.210 nan 0.000 0.434 118 G N 4.471 112.868 108.800 -0.672 0.000 2.393 118 G HA2 0.240 4.200 3.960 -0.000 0.000 0.311 118 G HA3 0.240 4.200 3.960 -0.000 0.000 0.311 118 G C -0.514 174.076 174.900 -0.516 0.000 1.067 118 G CA -0.240 44.228 45.100 -1.053 0.000 1.000 118 G HN 0.573 nan 8.290 nan 0.000 0.422 119 N N 1.201 119.652 118.700 -0.414 0.000 2.482 119 N HA 0.361 5.101 4.740 -0.000 0.000 0.279 119 N C 0.473 175.909 175.510 -0.123 0.000 1.182 119 N CA -0.596 52.332 53.050 -0.204 0.000 0.969 119 N CB 0.661 39.070 38.487 -0.131 0.000 1.201 119 N HN 0.494 nan 8.380 nan 0.000 0.523 120 K N -0.797 119.553 120.400 -0.082 0.000 3.263 120 K HA -0.143 4.177 4.320 -0.000 0.000 0.277 120 K C 0.326 176.894 176.600 -0.053 0.000 1.207 120 K CA 0.744 56.999 56.287 -0.053 0.000 0.818 120 K CB -2.276 30.215 32.500 -0.015 0.000 1.313 120 K HN 0.653 nan 8.250 nan 0.000 0.512 121 S N 0.093 115.751 115.700 -0.069 0.000 2.507 121 S HA -0.147 4.323 4.470 -0.000 0.000 0.235 121 S C 1.428 176.002 174.600 -0.042 0.000 0.988 121 S CA 1.189 59.358 58.200 -0.051 0.000 0.944 121 S CB -0.116 63.047 63.200 -0.060 0.000 0.762 121 S HN 0.484 nan 8.310 nan 0.000 0.526 122 D N 1.808 122.174 120.400 -0.057 0.000 2.269 122 D HA -0.085 4.555 4.640 -0.000 0.000 0.208 122 D C 0.980 177.259 176.300 -0.035 0.000 0.963 122 D CA 0.452 54.419 54.000 -0.055 0.000 0.864 122 D CB -0.330 40.418 40.800 -0.087 0.000 0.936 122 D HN 0.475 nan 8.370 nan 0.000 0.505 123 L N 1.432 122.640 121.223 -0.025 0.000 2.934 123 L HA 0.190 4.530 4.340 -0.000 0.000 0.233 123 L C 1.580 178.448 176.870 -0.003 0.000 1.358 123 L CA -0.352 54.482 54.840 -0.009 0.000 1.233 123 L CB 0.275 42.334 42.059 0.001 0.000 1.594 123 L HN -0.158 nan 8.230 nan 0.000 0.439 124 E N 1.193 121.390 120.200 -0.005 0.000 2.160 124 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 124 E C 2.120 178.722 176.600 0.003 0.000 0.991 124 E CA 1.764 58.164 56.400 -0.000 0.000 0.810 124 E CB 0.176 29.875 29.700 -0.002 0.000 0.742 124 E HN 0.571 nan 8.360 nan 0.000 0.466 125 S N -0.521 115.181 115.700 0.003 0.000 2.481 125 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 125 S C 1.604 176.208 174.600 0.008 0.000 0.996 125 S CA 0.507 58.710 58.200 0.005 0.000 0.942 125 S CB -0.154 63.049 63.200 0.005 0.000 0.768 125 S HN 0.260 nan 8.310 nan 0.000 0.520 126 R N 0.810 121.316 120.500 0.010 0.000 2.393 126 R HA 0.278 4.618 4.340 -0.000 0.000 0.244 126 R C 0.475 176.784 176.300 0.016 0.000 0.920 126 R CA -0.360 55.749 56.100 0.015 0.000 1.076 126 R CB 0.116 30.428 30.300 0.020 0.000 1.119 126 R HN 0.349 nan 8.270 nan 0.000 0.524 127 R N 1.924 122.431 120.500 0.013 0.000 2.504 127 R HA -0.108 4.232 4.340 -0.000 0.000 0.291 127 R C 0.106 176.409 176.300 0.005 0.000 0.974 127 R CA 0.874 56.982 56.100 0.013 0.000 1.077 127 R CB 0.443 30.749 30.300 0.010 0.000 0.926 127 R HN 0.240 nan 8.270 nan 0.000 0.407 128 E N 2.453 122.655 120.200 0.003 0.000 2.421 128 E HA 0.074 4.424 4.350 -0.000 0.000 0.209 128 E C -0.521 176.037 176.600 -0.071 0.000 0.871 128 E CA 0.041 56.428 56.400 -0.020 0.000 1.064 128 E CB 1.050 30.747 29.700 -0.005 0.000 1.075 128 E HN 0.315 nan 8.360 nan 0.000 0.513 129 V N 2.471 122.341 119.914 -0.074 0.000 2.347 129 V HA 0.350 4.470 4.120 -0.000 0.000 0.280 129 V C 0.291 176.327 176.094 -0.096 0.000 1.021 129 V CA -0.685 61.496 62.300 -0.197 0.000 0.847 129 V CB 0.725 32.355 31.823 -0.320 0.000 0.990 129 V HN 0.129 nan 8.190 nan 0.000 0.444 130 K N 3.246 123.571 120.400 -0.124 0.000 2.355 130 K HA 0.222 4.542 4.320 -0.000 0.000 0.270 130 K C 1.227 177.820 176.600 -0.011 0.000 1.003 130 K CA 0.340 56.597 56.287 -0.050 0.000 0.957 130 K CB 0.196 32.663 32.500 -0.055 0.000 0.939 130 K HN 0.830 nan 8.250 nan 0.000 0.482 131 K N 0.690 121.128 120.400 0.062 0.000 2.044 131 K HA -0.224 4.096 4.320 -0.000 0.000 0.210 131 K C 2.369 178.997 176.600 0.046 0.000 1.049 131 K CA 2.488 58.867 56.287 0.154 0.000 0.927 131 K CB -0.128 32.472 32.500 0.166 0.000 0.713 131 K HN 0.799 nan 8.250 nan 0.000 0.443 132 E N 1.109 121.307 120.200 -0.003 0.000 2.338 132 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 132 E C 1.600 178.147 176.600 -0.088 0.000 1.007 132 E CA 1.365 57.737 56.400 -0.047 0.000 0.849 132 E CB -0.459 29.230 29.700 -0.018 0.000 0.774 132 E HN 0.620 nan 8.360 nan 0.000 0.506 133 E N -0.355 119.781 120.200 -0.106 0.000 2.047 133 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 133 E C 2.520 179.085 176.600 -0.058 0.000 0.987 133 E CA 0.677 57.005 56.400 -0.120 0.000 0.799 133 E CB -0.195 29.312 29.700 -0.322 0.000 0.752 133 E HN 0.530 nan 8.360 nan 0.000 0.449 134 G N 1.163 109.860 108.800 -0.173 0.000 2.418 134 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 134 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 134 G C 1.314 175.709 174.900 -0.841 0.000 1.158 134 G CA 0.727 45.626 45.100 -0.336 0.000 0.771 134 G HN 0.202 nan 8.290 nan 0.000 0.545 135 E N 0.358 120.015 120.200 -0.904 0.000 2.110 135 E HA -0.010 4.340 4.350 -0.000 0.000 0.193 135 E C 2.873 179.371 176.600 -0.170 0.000 0.988 135 E CA 0.747 56.839 56.400 -0.513 0.000 0.804 135 E CB -0.137 29.431 29.700 -0.220 0.000 0.745 135 E HN 0.422 nan 8.360 nan 0.000 0.458 136 A N 0.805 123.573 122.820 -0.086 0.000 1.855 136 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 136 A C 1.994 179.613 177.584 0.058 0.000 1.191 136 A CA 1.119 53.156 52.037 0.000 0.000 0.613 136 A CB -0.873 18.145 19.000 0.030 0.000 0.829 136 A HN 0.363 nan 8.150 nan 0.000 0.442 137 F N 0.958 120.914 119.950 0.009 0.000 2.120 137 F HA -0.176 4.351 4.527 -0.000 0.000 0.300 137 F C 2.509 178.378 175.800 0.114 0.000 1.095 137 F CA 1.426 59.478 58.000 0.088 0.000 1.249 137 F CB -0.206 38.827 39.000 0.054 0.000 0.995 137 F HN 0.264 nan 8.300 nan 0.000 0.480 138 A N 0.557 123.524 122.820 0.244 0.000 1.855 138 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 138 A C 2.377 180.001 177.584 0.067 0.000 1.191 138 A CA 2.467 54.621 52.037 0.194 0.000 0.613 138 A CB -1.441 17.673 19.000 0.189 0.000 0.829 138 A HN 0.417 nan 8.150 nan 0.000 0.442 139 R N -1.148 119.359 120.500 0.012 0.000 2.096 139 R HA -0.006 4.334 4.340 -0.000 0.000 0.235 139 R C 2.234 178.480 176.300 -0.090 0.000 1.127 139 R CA 2.420 58.505 56.100 -0.025 0.000 0.968 139 R CB -1.951 28.334 30.300 -0.025 0.000 0.861 139 R HN 0.832 nan 8.270 nan 0.000 0.440 140 E N 0.189 120.292 120.200 -0.162 0.000 2.338 140 E HA -0.134 4.216 4.350 -0.000 0.000 0.197 140 E C 1.521 177.816 176.600 -0.507 0.000 1.007 140 E CA 1.350 57.554 56.400 -0.327 0.000 0.849 140 E CB -0.479 28.980 29.700 -0.401 0.000 0.774 140 E HN 0.962 nan 8.360 nan 0.000 0.506 141 H N -2.393 116.530 119.070 -0.247 0.000 2.784 141 H HA 0.444 5.000 4.556 -0.000 0.000 0.273 141 H C 1.367 176.625 175.328 -0.116 0.000 1.112 141 H CA 0.213 56.118 56.048 -0.237 0.000 1.162 141 H CB 1.389 30.908 29.762 -0.405 0.000 1.586 141 H HN 0.498 nan 8.280 nan 0.000 0.548 142 G N 1.402 110.202 108.800 0.000 0.000 2.221 142 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.265 142 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.265 142 G C -0.178 174.744 174.900 0.036 0.000 1.041 142 G CA 0.307 45.412 45.100 0.008 0.000 0.807 142 G HN 0.274 nan 8.290 nan 0.000 0.502 143 L N -0.211 121.058 121.223 0.076 0.000 2.344 143 L HA 0.748 5.088 4.340 -0.000 0.000 0.272 143 L C 1.256 178.196 176.870 0.117 0.000 1.035 143 L CA -1.597 53.304 54.840 0.102 0.000 0.807 143 L CB 1.194 43.357 42.059 0.174 0.000 1.237 143 L HN 0.212 nan 8.230 nan 0.000 0.442 144 I N -0.920 119.709 120.570 0.098 0.000 2.834 144 I HA 0.535 4.705 4.170 -0.000 0.000 0.305 144 I C -0.764 175.481 176.117 0.214 0.000 1.008 144 I CA -0.331 61.040 61.300 0.119 0.000 1.273 144 I CB 1.018 39.047 38.000 0.048 0.000 1.432 144 I HN 0.387 nan 8.210 nan 0.000 0.557 145 F N 4.008 123.981 119.950 0.038 0.000 2.601 145 F HA 0.766 5.293 4.527 -0.000 0.000 0.309 145 F C -1.287 174.530 175.800 0.029 0.000 1.089 145 F CA -0.761 57.273 58.000 0.057 0.000 0.940 145 F CB 1.959 41.025 39.000 0.110 0.000 1.273 145 F HN 0.411 nan 8.300 nan 0.000 0.450 146 M N 4.027 123.017 119.600 -1.018 0.000 2.471 146 M HA 0.272 4.752 4.480 -0.000 0.000 0.284 146 M C -1.555 174.157 176.300 -0.980 0.000 1.203 146 M CA -0.629 54.184 55.300 -0.812 0.000 0.915 146 M CB 2.834 35.218 32.600 -0.359 0.000 1.734 146 M HN 0.574 nan 8.290 nan 0.000 0.485 147 E N 1.827 121.667 120.200 -0.600 0.000 2.216 147 E HA 0.581 4.931 4.350 -0.000 0.000 0.279 147 E C -0.570 175.893 176.600 -0.228 0.000 0.997 147 E CA -0.283 55.897 56.400 -0.366 0.000 0.817 147 E CB 2.147 31.749 29.700 -0.163 0.000 1.096 147 E HN 0.684 nan 8.360 nan 0.000 0.393 148 T N -1.075 113.362 114.554 -0.195 0.000 2.901 148 T HA 0.498 4.848 4.350 -0.000 0.000 0.293 148 T C -0.489 174.152 174.700 -0.098 0.000 1.084 148 T CA -0.906 61.122 62.100 -0.120 0.000 1.008 148 T CB 1.814 70.626 68.868 -0.095 0.000 1.170 148 T HN 0.199 nan 8.240 nan 0.000 0.509 149 S N -0.217 115.437 115.700 -0.076 0.000 2.707 149 S HA 0.594 5.064 4.470 -0.000 0.000 0.312 149 S C 1.180 175.721 174.600 -0.099 0.000 1.116 149 S CA -0.197 57.943 58.200 -0.100 0.000 1.078 149 S CB 0.504 63.631 63.200 -0.121 0.000 0.997 149 S HN 1.079 nan 8.310 nan 0.000 0.477 150 A N 5.192 127.968 122.820 -0.075 0.000 1.972 150 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 150 A C 2.074 179.485 177.584 -0.287 0.000 1.169 150 A CA 1.466 53.494 52.037 -0.014 0.000 0.635 150 A CB -0.411 18.683 19.000 0.158 0.000 0.810 150 A HN 0.805 nan 8.150 nan 0.000 0.446 151 K N -0.348 119.603 120.400 -0.749 0.000 1.985 151 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 151 K C 2.022 178.238 176.600 -0.641 0.000 1.047 151 K CA 2.106 57.504 56.287 -1.482 0.000 0.932 151 K CB -0.355 31.489 32.500 -1.093 0.000 0.716 151 K HN 0.590 nan 8.250 nan 0.000 0.439 152 T N -2.966 111.384 114.554 -0.341 0.000 3.100 152 T HA 0.298 4.648 4.350 -0.000 0.000 0.253 152 T C 0.975 175.616 174.700 -0.098 0.000 1.118 152 T CA 0.705 62.701 62.100 -0.174 0.000 1.058 152 T CB 0.315 69.109 68.868 -0.123 0.000 0.953 152 T HN 0.415 nan 8.240 nan 0.000 0.515 153 A N 0.654 123.421 122.820 -0.089 0.000 3.384 153 A HA -0.155 4.165 4.320 -0.000 0.000 0.260 153 A C 0.971 178.554 177.584 -0.002 0.000 1.168 153 A CA 0.819 52.846 52.037 -0.016 0.000 1.253 153 A CB -2.639 16.363 19.000 0.004 0.000 1.122 153 A HN 1.274 nan 8.150 nan 0.000 0.934 154 S N 0.859 116.541 115.700 -0.030 0.000 2.555 154 S HA 0.346 4.816 4.470 -0.000 0.000 0.293 154 S C 1.153 175.746 174.600 -0.011 0.000 1.248 154 S CA 0.974 59.160 58.200 -0.022 0.000 1.096 154 S CB -0.311 62.864 63.200 -0.041 0.000 0.881 154 S HN 1.284 nan 8.310 nan 0.000 0.498 155 N N 2.239 120.943 118.700 0.008 0.000 2.936 155 N HA -0.167 4.573 4.740 -0.000 0.000 0.236 155 N C 0.874 176.417 175.510 0.055 0.000 0.930 155 N CA 1.236 54.292 53.050 0.011 0.000 0.966 155 N CB -1.914 36.548 38.487 -0.040 0.000 1.090 155 N HN 0.428 nan 8.380 nan 0.000 0.592 156 V N 1.170 121.146 119.914 0.103 0.000 2.237 156 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 156 V C 2.286 178.580 176.094 0.334 0.000 1.046 156 V CA 2.090 64.521 62.300 0.219 0.000 1.007 156 V CB -0.235 31.719 31.823 0.218 0.000 0.638 156 V HN 0.291 nan 8.190 nan 0.000 0.445 157 E N 0.130 120.506 120.200 0.294 0.000 2.049 157 E HA -0.275 4.075 4.350 -0.000 0.000 0.198 157 E C 2.209 178.965 176.600 0.260 0.000 1.007 157 E CA 1.768 58.379 56.400 0.352 0.000 0.809 157 E CB -0.326 29.514 29.700 0.233 0.000 0.749 157 E HN 0.666 nan 8.360 nan 0.000 0.450 158 E N 0.885 121.180 120.200 0.159 0.000 2.070 158 E HA -0.181 4.169 4.350 -0.000 0.000 0.197 158 E C 1.943 178.585 176.600 0.070 0.000 1.004 158 E CA 1.439 57.898 56.400 0.099 0.000 0.805 158 E CB -0.440 29.292 29.700 0.053 0.000 0.744 158 E HN 0.320 nan 8.360 nan 0.000 0.451 159 A N -0.030 122.817 122.820 0.045 0.000 1.883 159 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 159 A C 2.074 179.583 177.584 -0.124 0.000 1.186 159 A CA 1.494 53.483 52.037 -0.079 0.000 0.624 159 A CB -0.881 18.030 19.000 -0.149 0.000 0.822 159 A HN 0.254 nan 8.150 nan 0.000 0.444 160 F N -0.069 119.791 119.950 -0.149 0.000 2.128 160 F HA -0.090 4.437 4.527 -0.000 0.000 0.295 160 F C 2.225 178.025 175.800 -0.001 0.000 1.100 160 F CA 0.877 58.751 58.000 -0.211 0.000 1.260 160 F CB -0.191 38.143 39.000 -1.110 0.000 1.009 160 F HN 0.099 nan 8.300 nan 0.000 0.476 161 I N 0.331 121.032 120.570 0.218 0.000 2.226 161 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 161 I C 1.841 178.055 176.117 0.162 0.000 1.100 161 I CA 1.348 62.773 61.300 0.208 0.000 1.374 161 I CB -1.462 36.650 38.000 0.187 0.000 1.057 161 I HN 0.180 nan 8.210 nan 0.000 0.413 162 N N 0.560 119.323 118.700 0.106 0.000 2.244 162 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 162 N C 1.817 177.362 175.510 0.059 0.000 1.016 162 N CA 1.371 54.463 53.050 0.071 0.000 0.866 162 N CB -0.526 37.981 38.487 0.033 0.000 0.980 162 N HN 0.356 nan 8.380 nan 0.000 0.430 163 T N 0.620 115.196 114.554 0.037 0.000 2.777 163 T HA -0.029 4.321 4.350 -0.000 0.000 0.266 163 T C 1.986 176.748 174.700 0.104 0.000 1.040 163 T CA 1.292 63.374 62.100 -0.029 0.000 1.141 163 T CB -0.328 68.398 68.868 -0.237 0.000 0.868 163 T HN 0.311 nan 8.240 nan 0.000 0.444 164 A N 1.834 124.839 122.820 0.307 0.000 1.933 164 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 164 A C 2.264 180.066 177.584 0.363 0.000 1.175 164 A CA 1.568 53.883 52.037 0.464 0.000 0.628 164 A CB -0.438 18.842 19.000 0.466 0.000 0.814 164 A HN 0.457 nan 8.150 nan 0.000 0.444 165 K N -0.449 120.092 120.400 0.236 0.000 2.026 165 K HA -0.127 4.192 4.320 -0.000 0.000 0.208 165 K C 1.995 178.703 176.600 0.180 0.000 1.048 165 K CA 1.378 57.788 56.287 0.205 0.000 0.929 165 K CB -0.158 32.425 32.500 0.139 0.000 0.713 165 K HN 0.456 nan 8.250 nan 0.000 0.439 166 E N 0.782 121.044 120.200 0.103 0.000 2.110 166 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 166 E C 2.079 178.679 176.600 -0.000 0.000 0.988 166 E CA 1.010 57.435 56.400 0.041 0.000 0.804 166 E CB -0.101 29.597 29.700 -0.002 0.000 0.745 166 E HN 0.340 nan 8.360 nan 0.000 0.458 167 I N -0.055 120.499 120.570 -0.027 0.000 2.163 167 I HA -0.289 3.881 4.170 -0.000 0.000 0.240 167 I C 2.446 178.502 176.117 -0.102 0.000 1.081 167 I CA 1.110 62.292 61.300 -0.196 0.000 1.353 167 I CB -0.387 37.297 38.000 -0.525 0.000 1.054 167 I HN 0.054 nan 8.210 nan 0.000 0.407 168 Y N 2.443 122.754 120.300 0.017 0.000 2.403 168 Y HA -0.215 4.335 4.550 -0.000 0.000 0.291 168 Y C 1.309 177.245 175.900 0.060 0.000 1.143 168 Y CA 1.064 59.238 58.100 0.123 0.000 1.257 168 Y CB -0.210 38.416 38.460 0.277 0.000 0.984 168 Y HN 0.339 nan 8.280 nan 0.000 0.550 169 E N 0.000 120.277 120.200 0.129 0.000 2.725 169 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 169 E CA 0.000 56.443 56.400 0.071 0.000 0.976 169 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 169 E HN 0.000 nan 8.360 nan 0.000 0.440