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 3fih_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.585 176.600 -0.025 0.000 1.382 9 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 9 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 10 L N 0.369 121.577 121.223 -0.025 0.000 2.357 10 L HA 0.717 5.057 4.340 -0.000 0.000 0.273 10 L C -0.560 176.292 176.870 -0.031 0.000 1.080 10 L CA -0.663 54.158 54.840 -0.031 0.000 0.803 10 L CB 1.334 43.374 42.059 -0.031 0.000 1.174 10 L HN 0.434 nan 8.230 nan 0.000 0.443 11 Q N 2.614 122.391 119.800 -0.038 0.000 2.321 11 Q HA 0.562 4.902 4.340 -0.000 0.000 0.270 11 Q C -1.393 174.578 176.000 -0.048 0.000 1.032 11 Q CA -0.525 55.255 55.803 -0.038 0.000 0.784 11 Q CB 2.655 31.371 28.738 -0.037 0.000 1.264 11 Q HN 0.699 nan 8.270 nan 0.000 0.448 12 E N 1.662 121.836 120.200 -0.043 0.000 2.392 12 E HA 0.497 4.847 4.350 -0.000 0.000 0.279 12 E C -1.305 175.273 176.600 -0.037 0.000 0.964 12 E CA -0.617 55.751 56.400 -0.052 0.000 0.777 12 E CB 2.086 31.752 29.700 -0.057 0.000 1.249 12 E HN 0.298 nan 8.360 nan 0.000 0.449 13 K N 0.105 120.484 120.400 -0.035 0.000 2.228 13 K HA 0.612 4.932 4.320 -0.000 0.000 0.261 13 K C -1.260 175.333 176.600 -0.012 0.000 0.941 13 K CA -0.723 55.553 56.287 -0.018 0.000 0.792 13 K CB 0.903 33.396 32.500 -0.011 0.000 1.495 13 K HN 0.456 nan 8.250 nan 0.000 0.387 14 L N -1.734 119.491 121.223 0.004 0.000 2.327 14 L HA 0.679 5.019 4.340 -0.000 0.000 0.258 14 L C -0.595 176.293 176.870 0.029 0.000 1.024 14 L CA -0.743 54.108 54.840 0.018 0.000 0.825 14 L CB 1.563 43.634 42.059 0.021 0.000 1.386 14 L HN 0.638 nan 8.230 nan 0.000 0.417 15 I N -0.132 120.465 120.570 0.046 0.000 4.313 15 I HA 0.534 4.704 4.170 -0.000 0.000 0.257 15 I C 0.956 177.106 176.117 0.054 0.000 0.884 15 I CA 0.007 61.339 61.300 0.054 0.000 2.379 15 I CB 0.188 38.234 38.000 0.077 0.000 1.529 15 I HN 0.802 nan 8.210 nan 0.000 0.486 16 A N 0.780 123.641 122.820 0.068 0.000 2.257 16 A HA 0.727 5.047 4.320 -0.000 0.000 0.290 16 A C -0.611 177.027 177.584 0.090 0.000 1.201 16 A CA -0.303 51.780 52.037 0.076 0.000 0.863 16 A CB 1.439 20.494 19.000 0.092 0.000 1.256 16 A HN 0.370 nan 8.150 nan 0.000 0.506 17 V N 0.784 120.761 119.914 0.105 0.000 2.700 17 V HA 0.447 4.567 4.120 -0.000 0.000 0.246 17 V C -1.434 174.738 176.094 0.129 0.000 1.817 17 V CA 0.202 62.576 62.300 0.123 0.000 0.832 17 V CB 1.208 33.085 31.823 0.090 0.000 1.340 17 V HN 1.916 nan 8.190 nan 0.000 0.479 18 N N 4.538 123.346 118.700 0.179 0.000 3.405 18 N HA 0.719 5.459 4.740 -0.000 0.000 0.292 18 N C -1.325 174.275 175.510 0.149 0.000 1.456 18 N CA -0.838 52.295 53.050 0.139 0.000 0.861 18 N CB 1.024 39.567 38.487 0.092 0.000 1.643 18 N HN 0.868 nan 8.380 nan 0.000 0.474 19 R N -0.899 119.610 120.500 0.015 0.000 2.764 19 R HA 0.820 5.160 4.340 -0.000 0.000 0.270 19 R C -1.479 174.811 176.300 -0.016 0.000 1.014 19 R CA -0.969 55.060 56.100 -0.118 0.000 0.904 19 R CB 1.521 31.639 30.300 -0.304 0.000 1.236 19 R HN 0.624 nan 8.270 nan 0.000 0.466 20 V N -2.110 117.809 119.914 0.008 0.000 2.789 20 V HA 0.711 4.831 4.120 -0.000 0.000 0.311 20 V C -0.661 175.448 176.094 0.025 0.000 1.073 20 V CA -0.692 61.607 62.300 -0.003 0.000 0.921 20 V CB 1.774 33.545 31.823 -0.088 0.000 1.009 20 V HN 0.824 nan 8.190 nan 0.000 0.426 21 S N 3.223 118.920 115.700 -0.006 0.000 2.473 21 S HA 0.716 5.186 4.470 -0.000 0.000 0.307 21 S C -0.614 173.901 174.600 -0.142 0.000 1.094 21 S CA -0.637 57.473 58.200 -0.150 0.000 1.070 21 S CB 1.309 64.460 63.200 -0.083 0.000 1.019 21 S HN 1.027 nan 8.310 nan 0.000 0.480 22 K N 1.388 121.668 120.400 -0.200 0.000 2.439 22 K HA 0.664 4.984 4.320 -0.000 0.000 0.260 22 K C -1.423 175.077 176.600 -0.167 0.000 1.032 22 K CA -0.611 55.588 56.287 -0.146 0.000 0.882 22 K CB 2.187 34.613 32.500 -0.124 0.000 1.420 22 K HN 0.602 nan 8.250 nan 0.000 0.455 23 T N -0.153 114.330 114.554 -0.118 0.000 2.923 23 T HA 0.410 4.760 4.350 -0.000 0.000 0.311 23 T C -0.298 174.354 174.700 -0.080 0.000 1.183 23 T CA -0.341 61.693 62.100 -0.109 0.000 1.020 23 T CB 1.446 70.257 68.868 -0.095 0.000 1.165 23 T HN 0.412 nan 8.240 nan 0.000 0.482 24 V N 1.488 121.358 119.914 -0.073 0.000 3.426 24 V HA 0.519 4.638 4.120 -0.000 0.000 0.271 24 V C 0.725 176.792 176.094 -0.045 0.000 1.530 24 V CA 0.859 63.126 62.300 -0.056 0.000 1.021 24 V CB -0.168 31.620 31.823 -0.058 0.000 0.824 24 V HN 0.933 nan 8.190 nan 0.000 0.432 25 K N -0.009 120.362 120.400 -0.047 0.000 2.504 25 K HA 0.471 4.791 4.320 -0.000 0.000 0.189 25 K C 0.899 177.476 176.600 -0.038 0.000 1.803 25 K CA 0.599 56.864 56.287 -0.037 0.000 1.040 25 K CB 0.710 33.191 32.500 -0.031 0.000 1.587 25 K HN 0.983 nan 8.250 nan 0.000 0.584 26 G N 1.017 109.787 108.800 -0.051 0.000 4.207 26 G HA2 0.115 4.075 3.960 -0.000 0.000 0.222 26 G HA3 0.115 4.075 3.960 -0.000 0.000 0.222 26 G C 0.099 174.958 174.900 -0.069 0.000 0.850 26 G CA -0.358 44.713 45.100 -0.049 0.000 1.149 26 G HN 0.428 nan 8.290 nan 0.000 0.751 27 G N -0.324 108.421 108.800 -0.092 0.000 2.467 27 G HA2 0.517 4.477 3.960 -0.000 0.000 0.257 27 G HA3 0.517 4.477 3.960 -0.000 0.000 0.257 27 G C 0.628 175.408 174.900 -0.200 0.000 1.227 27 G CA -0.437 44.583 45.100 -0.134 0.000 0.835 27 G HN 0.278 nan 8.290 nan 0.000 0.556 28 R N 0.625 120.947 120.500 -0.298 0.000 2.221 28 R HA 0.136 4.476 4.340 -0.000 0.000 0.195 28 R C 0.328 176.064 176.300 -0.939 0.000 0.956 28 R CA -0.325 55.443 56.100 -0.554 0.000 1.064 28 R CB 0.044 30.076 30.300 -0.447 0.000 1.049 28 R HN 0.432 nan 8.270 nan 0.000 0.534 29 I N 2.648 122.845 120.570 -0.622 0.000 6.400 29 I HA -0.258 3.912 4.170 -0.000 0.000 0.126 29 I C -0.867 174.942 176.117 -0.513 0.000 1.494 29 I CA 0.956 61.994 61.300 -0.435 0.000 2.484 29 I CB -2.266 35.573 38.000 -0.268 0.000 2.837 29 I HN 0.050 nan 8.210 nan 0.000 0.286 30 F N 3.242 123.094 119.950 -0.164 0.000 2.411 30 F HA 0.505 5.032 4.527 -0.000 0.000 0.355 30 F C 0.959 176.521 175.800 -0.397 0.000 1.117 30 F CA -0.239 57.586 58.000 -0.291 0.000 1.139 30 F CB 1.424 40.228 39.000 -0.327 0.000 1.120 30 F HN 0.226 nan 8.300 nan 0.000 0.493 31 S N 3.689 119.240 115.700 -0.248 0.000 2.677 31 S HA 0.451 4.921 4.470 -0.000 0.000 0.283 31 S C -0.978 173.459 174.600 -0.272 0.000 1.159 31 S CA -0.685 57.367 58.200 -0.247 0.000 1.001 31 S CB 0.690 63.825 63.200 -0.109 0.000 1.032 31 S HN 0.364 nan 8.310 nan 0.000 0.487 32 F N 3.209 123.192 119.950 0.054 0.000 2.413 32 F HA 0.405 4.932 4.527 -0.000 0.000 0.359 32 F C 1.385 177.214 175.800 0.048 0.000 1.122 32 F CA -0.137 57.891 58.000 0.047 0.000 1.160 32 F CB 0.864 39.889 39.000 0.041 0.000 1.146 32 F HN 0.494 nan 8.300 nan 0.000 0.514 33 T N 0.705 115.373 114.554 0.189 0.000 2.907 33 T HA 0.972 5.322 4.350 -0.000 0.000 0.290 33 T C -0.682 174.164 174.700 0.243 0.000 1.066 33 T CA -0.858 61.351 62.100 0.182 0.000 1.012 33 T CB 2.151 71.016 68.868 -0.005 0.000 1.184 33 T HN 0.818 nan 8.240 nan 0.000 0.522 34 A N 0.455 123.479 122.820 0.339 0.000 2.544 34 A HA 0.678 4.998 4.320 -0.000 0.000 0.291 34 A C -1.990 175.716 177.584 0.204 0.000 1.055 34 A CA -1.030 51.158 52.037 0.251 0.000 0.651 34 A CB 0.719 19.817 19.000 0.162 0.000 1.296 34 A HN 0.932 nan 8.150 nan 0.000 0.431 35 L N 0.954 122.251 121.223 0.123 0.000 2.342 35 L HA 0.840 5.180 4.340 -0.000 0.000 0.271 35 L C 0.411 177.328 176.870 0.080 0.000 1.008 35 L CA -0.467 54.415 54.840 0.070 0.000 0.818 35 L CB 2.392 44.491 42.059 0.067 0.000 1.296 35 L HN 1.068 nan 8.230 nan 0.000 0.427 36 T N -1.059 113.543 114.554 0.082 0.000 2.812 36 T HA 0.721 5.071 4.350 -0.000 0.000 0.294 36 T C -0.806 173.893 174.700 -0.001 0.000 1.159 36 T CA -0.753 61.367 62.100 0.033 0.000 1.008 36 T CB 1.885 70.750 68.868 -0.004 0.000 1.289 36 T HN 0.154 nan 8.240 nan 0.000 0.514 37 V N 0.875 120.754 119.914 -0.058 0.000 2.513 37 V HA 0.812 4.932 4.120 -0.000 0.000 0.299 37 V C -0.461 175.522 176.094 -0.185 0.000 1.035 37 V CA -0.754 61.480 62.300 -0.111 0.000 0.889 37 V CB 1.457 33.252 31.823 -0.046 0.000 0.988 37 V HN 0.881 nan 8.190 nan 0.000 0.440 38 V N 3.558 123.299 119.914 -0.289 0.000 2.789 38 V HA 1.053 5.173 4.120 -0.000 0.000 0.311 38 V C 0.061 176.043 176.094 -0.185 0.000 1.073 38 V CA 0.668 62.818 62.300 -0.250 0.000 0.921 38 V CB 1.778 33.377 31.823 -0.373 0.000 1.009 38 V HN 1.183 nan 8.190 nan 0.000 0.426 39 G N 3.765 112.494 108.800 -0.118 0.000 2.428 39 G HA2 0.533 4.493 3.960 -0.000 0.000 0.304 39 G HA3 0.533 4.493 3.960 -0.000 0.000 0.304 39 G C -1.023 173.841 174.900 -0.060 0.000 1.303 39 G CA 0.333 45.385 45.100 -0.080 0.000 0.825 39 G HN 0.998 nan 8.290 nan 0.000 0.484 40 D N -2.573 117.801 120.400 -0.043 0.000 2.738 40 D HA 0.257 4.897 4.640 -0.000 0.000 0.345 40 D C 1.130 177.413 176.300 -0.029 0.000 1.465 40 D CA 1.003 54.982 54.000 -0.036 0.000 0.935 40 D CB -0.212 40.566 40.800 -0.037 0.000 1.543 40 D HN 2.246 nan 8.370 nan 0.000 0.399 41 G N 1.098 109.882 108.800 -0.026 0.000 2.147 41 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.244 41 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.244 41 G C 0.491 175.381 174.900 -0.017 0.000 1.005 41 G CA 0.576 45.663 45.100 -0.022 0.000 0.713 41 G HN 0.415 nan 8.290 nan 0.000 0.515 42 N N -0.580 118.111 118.700 -0.015 0.000 2.026 42 N HA 0.372 5.112 4.740 -0.000 0.000 0.239 42 N C 0.908 176.414 175.510 -0.006 0.000 1.283 42 N CA 1.547 54.592 53.050 -0.009 0.000 0.816 42 N CB 0.780 39.261 38.487 -0.010 0.000 1.263 42 N HN 1.729 nan 8.380 nan 0.000 0.470 43 G N 1.274 110.064 108.800 -0.017 0.000 2.712 43 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.686 43 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.686 43 G C -1.045 173.834 174.900 -0.035 0.000 1.181 43 G CA -0.752 44.335 45.100 -0.022 0.000 0.762 43 G HN 0.156 nan 8.290 nan 0.000 0.641 44 R N -0.783 119.677 120.500 -0.065 0.000 2.836 44 R HA 0.765 5.105 4.340 -0.000 0.000 0.269 44 R C 0.029 176.263 176.300 -0.110 0.000 1.010 44 R CA -0.618 55.434 56.100 -0.080 0.000 0.930 44 R CB 2.328 32.563 30.300 -0.108 0.000 1.218 44 R HN 1.095 nan 8.270 nan 0.000 0.473 45 V N -1.369 118.490 119.914 -0.092 0.000 2.769 45 V HA 0.988 5.108 4.120 -0.000 0.000 0.312 45 V C 0.198 176.194 176.094 -0.163 0.000 1.058 45 V CA -0.510 61.741 62.300 -0.082 0.000 0.952 45 V CB 1.415 33.275 31.823 0.061 0.000 1.019 45 V HN 1.014 nan 8.190 nan 0.000 0.445 46 G N 1.449 110.112 108.800 -0.229 0.000 2.453 46 G HA2 0.306 4.266 3.960 -0.000 0.000 0.665 46 G HA3 0.306 4.266 3.960 -0.000 0.000 0.665 46 G C -1.285 173.355 174.900 -0.433 0.000 1.411 46 G CA -0.349 44.668 45.100 -0.137 0.000 0.889 46 G HN 1.096 nan 8.290 nan 0.000 0.651 47 F N 0.364 120.259 119.950 -0.092 0.000 3.080 47 F HA 0.388 4.915 4.527 -0.000 0.000 0.330 47 F C 1.469 177.159 175.800 -0.182 0.000 1.280 47 F CA -0.192 57.736 58.000 -0.118 0.000 0.953 47 F CB 0.235 39.157 39.000 -0.129 0.000 1.521 47 F HN 0.908 nan 8.300 nan 0.000 0.496 48 G N -0.032 108.753 108.800 -0.026 0.000 2.690 48 G HA2 0.150 4.110 3.960 -0.000 0.000 0.239 48 G HA3 0.150 4.110 3.960 -0.000 0.000 0.239 48 G C -0.336 174.490 174.900 -0.125 0.000 1.233 48 G CA -0.041 44.987 45.100 -0.121 0.000 0.847 48 G HN 0.226 nan 8.290 nan 0.000 0.588 49 Y N -0.559 119.781 120.300 0.067 0.000 2.281 49 Y HA 0.444 4.994 4.550 -0.000 0.000 0.337 49 Y C 1.143 177.077 175.900 0.055 0.000 1.304 49 Y CA 0.410 58.546 58.100 0.061 0.000 1.465 49 Y CB 1.334 39.825 38.460 0.052 0.000 1.350 49 Y HN 0.650 nan 8.280 nan 0.000 0.575 50 G N 1.278 110.233 108.800 0.259 0.000 2.513 50 G HA2 0.315 4.275 3.960 -0.000 0.000 0.282 50 G HA3 0.315 4.275 3.960 -0.000 0.000 0.282 50 G C -1.707 173.287 174.900 0.157 0.000 1.397 50 G CA -1.196 44.006 45.100 0.169 0.000 1.291 50 G HN 0.576 nan 8.290 nan 0.000 0.596 51 K N 1.027 121.500 120.400 0.122 0.000 2.436 51 K HA 0.665 4.985 4.320 -0.000 0.000 0.275 51 K C 0.061 176.732 176.600 0.118 0.000 0.999 51 K CA 0.128 56.474 56.287 0.099 0.000 0.980 51 K CB 1.419 33.945 32.500 0.044 0.000 0.919 51 K HN 0.807 nan 8.250 nan 0.000 0.484 52 A N 2.145 125.066 122.820 0.169 0.000 2.588 52 A HA 0.464 4.784 4.320 -0.000 0.000 0.290 52 A C -0.324 177.440 177.584 0.300 0.000 1.136 52 A CA -0.995 51.163 52.037 0.201 0.000 0.681 52 A CB 1.676 20.798 19.000 0.205 0.000 1.282 52 A HN 0.869 nan 8.150 nan 0.000 0.421 53 R N -0.366 120.298 120.500 0.274 0.000 2.509 53 R HA 0.227 4.567 4.340 -0.000 0.000 0.297 53 R C -0.408 176.070 176.300 0.296 0.000 0.951 53 R CA 0.762 57.062 56.100 0.332 0.000 1.103 53 R CB 0.251 30.650 30.300 0.165 0.000 1.283 53 R HN 0.826 nan 8.270 nan 0.000 0.534 54 E N -1.540 118.718 120.200 0.097 0.000 2.383 54 E HA 0.162 4.512 4.350 -0.000 0.000 0.275 54 E C 0.043 176.357 176.600 -0.477 0.000 0.918 54 E CA -0.851 55.406 56.400 -0.238 0.000 0.764 54 E CB 1.794 31.420 29.700 -0.123 0.000 1.252 54 E HN -0.231 nan 8.360 nan 0.000 0.449 55 V N 1.111 120.608 119.914 -0.696 0.000 2.343 55 V HA -0.126 3.994 4.120 -0.000 0.000 0.247 55 V C -0.975 174.991 176.094 -0.214 0.000 1.051 55 V CA 1.895 63.887 62.300 -0.512 0.000 1.036 55 V CB -1.490 30.061 31.823 -0.452 0.000 0.654 55 V HN 0.668 nan 8.190 nan 0.000 0.451 56 P HA -0.164 nan 4.420 nan 0.000 0.213 56 P C 1.508 178.785 177.300 -0.039 0.000 1.170 56 P CA 2.156 65.211 63.100 -0.076 0.000 0.902 56 P CB -0.258 31.405 31.700 -0.062 0.000 0.789 57 A N -0.599 122.205 122.820 -0.026 0.000 2.248 57 A HA 0.082 4.402 4.320 -0.000 0.000 0.210 57 A C 2.050 179.660 177.584 0.044 0.000 1.174 57 A CA 1.261 53.305 52.037 0.012 0.000 0.750 57 A CB -1.378 17.636 19.000 0.024 0.000 0.780 57 A HN 0.202 nan 8.150 nan 0.000 0.478 58 A N -0.858 121.990 122.820 0.047 0.000 2.167 58 A HA 0.243 4.563 4.320 -0.000 0.000 0.214 58 A C 1.686 179.327 177.584 0.096 0.000 1.151 58 A CA 1.211 53.316 52.037 0.114 0.000 0.735 58 A CB -0.253 18.841 19.000 0.156 0.000 0.802 58 A HN 0.508 nan 8.150 nan 0.000 0.467 59 I N -2.865 117.737 120.570 0.054 0.000 3.971 59 I HA 0.012 4.182 4.170 -0.000 0.000 0.303 59 I C 2.139 178.274 176.117 0.031 0.000 1.233 59 I CA 0.380 61.707 61.300 0.045 0.000 1.346 59 I CB 0.010 38.023 38.000 0.022 0.000 1.273 59 I HN 0.211 nan 8.210 nan 0.000 0.448 60 Q N 2.150 121.963 119.800 0.022 0.000 1.978 60 Q HA -0.324 4.016 4.340 -0.000 0.000 0.211 60 Q C 2.088 178.102 176.000 0.023 0.000 1.013 60 Q CA 2.311 58.124 55.803 0.016 0.000 0.869 60 Q CB -0.255 28.491 28.738 0.013 0.000 0.953 60 Q HN 0.263 nan 8.270 nan 0.000 0.415 61 K N -1.243 119.179 120.400 0.037 0.000 2.283 61 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 61 K C 1.706 178.336 176.600 0.049 0.000 1.048 61 K CA 0.911 57.224 56.287 0.044 0.000 0.948 61 K CB -0.223 32.313 32.500 0.060 0.000 0.742 61 K HN 0.321 nan 8.250 nan 0.000 0.458 62 A N 0.457 123.311 122.820 0.057 0.000 2.066 62 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 62 A C 1.901 179.495 177.584 0.016 0.000 1.157 62 A CA 1.062 53.132 52.037 0.055 0.000 0.670 62 A CB -0.208 18.836 19.000 0.073 0.000 0.804 62 A HN 0.310 nan 8.150 nan 0.000 0.453 63 M N -1.703 117.900 119.600 0.005 0.000 2.516 63 M HA 0.027 4.507 4.480 -0.000 0.000 0.259 63 M C 1.768 178.054 176.300 -0.023 0.000 1.146 63 M CA 0.492 55.781 55.300 -0.019 0.000 1.122 63 M CB 0.112 32.702 32.600 -0.017 0.000 1.341 63 M HN 0.343 nan 8.290 nan 0.000 0.478 64 E N 1.337 121.532 120.200 -0.008 0.000 2.005 64 E HA -0.178 4.172 4.350 -0.000 0.000 0.198 64 E C 1.636 178.229 176.600 -0.011 0.000 1.010 64 E CA 1.586 57.982 56.400 -0.006 0.000 0.825 64 E CB -0.102 29.602 29.700 0.006 0.000 0.769 64 E HN 0.272 nan 8.360 nan 0.000 0.456 65 K N -0.265 120.134 120.400 -0.001 0.000 2.360 65 K HA -0.043 4.277 4.320 -0.000 0.000 0.201 65 K C 1.404 177.990 176.600 -0.022 0.000 1.046 65 K CA 0.904 57.191 56.287 -0.002 0.000 0.940 65 K CB 0.037 32.547 32.500 0.017 0.000 0.748 65 K HN 0.091 nan 8.250 nan 0.000 0.465 66 A N 0.724 123.516 122.820 -0.047 0.000 2.345 66 A HA 0.074 4.394 4.320 -0.000 0.000 0.225 66 A C 1.612 179.117 177.584 -0.132 0.000 1.243 66 A CA -0.076 51.901 52.037 -0.100 0.000 0.875 66 A CB -0.004 18.917 19.000 -0.131 0.000 0.929 66 A HN 0.117 nan 8.150 nan 0.000 0.502 67 R N -0.206 120.243 120.500 -0.084 0.000 2.312 67 R HA 0.090 4.430 4.340 -0.000 0.000 0.205 67 R C -0.165 176.098 176.300 -0.062 0.000 0.904 67 R CA -0.217 55.836 56.100 -0.079 0.000 1.052 67 R CB 0.142 30.409 30.300 -0.054 0.000 1.014 67 R HN 0.168 nan 8.270 nan 0.000 0.503 68 R N 2.782 123.252 120.500 -0.050 0.000 2.351 68 R HA 0.112 4.452 4.340 -0.000 0.000 0.318 68 R C -0.405 175.877 176.300 -0.030 0.000 1.055 68 R CA 0.102 56.185 56.100 -0.028 0.000 0.968 68 R CB -0.182 30.111 30.300 -0.011 0.000 0.974 68 R HN 0.308 nan 8.270 nan 0.000 0.439 69 N N 0.699 119.385 118.700 -0.024 0.000 4.833 69 N HA -0.179 4.561 4.740 -0.000 0.000 0.359 69 N C -0.890 174.602 175.510 -0.029 0.000 1.892 69 N CA 0.234 53.274 53.050 -0.017 0.000 2.750 69 N CB -0.321 38.166 38.487 -0.000 0.000 0.450 69 N HN 0.498 nan 8.380 nan 0.000 0.700 70 M N 1.039 120.628 119.600 -0.019 0.000 2.690 70 M HA 0.745 5.225 4.480 -0.000 0.000 0.302 70 M C -1.520 174.777 176.300 -0.005 0.000 1.234 70 M CA -0.725 54.562 55.300 -0.021 0.000 0.853 70 M CB 2.077 34.666 32.600 -0.019 0.000 1.748 70 M HN 0.735 nan 8.290 nan 0.000 0.469 71 I N 1.977 122.545 120.570 -0.003 0.000 2.692 71 I HA 0.400 4.570 4.170 -0.000 0.000 0.293 71 I C -1.372 174.751 176.117 0.010 0.000 1.200 71 I CA -0.218 61.089 61.300 0.012 0.000 1.036 71 I CB 2.212 40.228 38.000 0.027 0.000 1.258 71 I HN 0.846 nan 8.210 nan 0.000 0.421 72 N N 4.585 123.293 118.700 0.014 0.000 2.381 72 N HA 0.570 5.309 4.740 -0.000 0.000 0.254 72 N C -0.387 175.135 175.510 0.021 0.000 1.264 72 N CA -0.522 52.536 53.050 0.014 0.000 0.942 72 N CB 0.732 39.227 38.487 0.014 0.000 1.190 72 N HN 0.459 nan 8.380 nan 0.000 0.495 73 V N -2.711 117.216 119.914 0.022 0.000 3.385 73 V HA 0.640 4.760 4.120 -0.000 0.000 0.301 73 V C 0.631 176.754 176.094 0.048 0.000 1.082 73 V CA -0.360 61.958 62.300 0.030 0.000 1.085 73 V CB 0.751 32.588 31.823 0.022 0.000 1.152 73 V HN 0.802 nan 8.190 nan 0.000 0.465 74 A N 1.321 124.181 122.820 0.067 0.000 2.504 74 A HA 0.573 4.893 4.320 -0.000 0.000 0.263 74 A C -0.045 177.607 177.584 0.114 0.000 0.885 74 A CA 0.001 52.107 52.037 0.114 0.000 1.086 74 A CB -0.497 18.619 19.000 0.193 0.000 1.203 74 A HN 1.342 nan 8.150 nan 0.000 0.496 75 L N -1.775 119.476 121.223 0.046 0.000 2.399 75 L HA 0.771 5.111 4.340 -0.000 0.000 0.266 75 L C -0.546 176.340 176.870 0.026 0.000 1.114 75 L CA -0.330 54.517 54.840 0.012 0.000 0.804 75 L CB 0.369 42.432 42.059 0.007 0.000 1.146 75 L HN 0.171 nan 8.230 nan 0.000 0.451 76 N N 1.484 120.192 118.700 0.015 0.000 2.352 76 N HA 0.342 5.082 4.740 -0.000 0.000 0.291 76 N C -0.896 174.623 175.510 0.016 0.000 1.040 76 N CA -0.469 52.592 53.050 0.019 0.000 0.864 76 N CB 1.077 39.579 38.487 0.025 0.000 1.440 76 N HN 0.947 nan 8.380 nan 0.000 0.483 77 N N 1.330 120.043 118.700 0.021 0.000 2.725 77 N HA -0.271 4.469 4.740 -0.000 0.000 0.249 77 N C 0.484 176.037 175.510 0.071 0.000 1.103 77 N CA 1.104 54.173 53.050 0.031 0.000 0.707 77 N CB -1.566 36.936 38.487 0.025 0.000 1.043 77 N HN 0.952 nan 8.380 nan 0.000 0.553 78 G N -2.532 106.314 108.800 0.078 0.000 2.201 78 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.212 78 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.212 78 G C -0.020 174.948 174.900 0.113 0.000 0.994 78 G CA 0.750 45.955 45.100 0.175 0.000 0.644 78 G HN 1.086 nan 8.290 nan 0.000 0.508 79 T N -0.225 114.341 114.554 0.018 0.000 2.883 79 T HA 0.661 5.011 4.350 -0.000 0.000 0.301 79 T C -0.911 173.735 174.700 -0.091 0.000 1.158 79 T CA -0.510 61.557 62.100 -0.054 0.000 1.007 79 T CB 1.367 70.185 68.868 -0.084 0.000 1.186 79 T HN 0.445 nan 8.240 nan 0.000 0.499 80 L N 3.253 124.368 121.223 -0.181 0.000 2.395 80 L HA 0.399 4.739 4.340 -0.000 0.000 0.269 80 L C 1.188 177.812 176.870 -0.411 0.000 1.133 80 L CA 0.304 54.914 54.840 -0.383 0.000 0.812 80 L CB 1.237 42.935 42.059 -0.601 0.000 1.125 80 L HN 0.715 nan 8.230 nan 0.000 0.452 81 Q N 1.685 121.201 119.800 -0.473 0.000 2.451 81 Q HA 0.100 4.440 4.340 -0.000 0.000 0.206 81 Q C -0.791 175.154 176.000 -0.092 0.000 0.947 81 Q CA 0.752 56.468 55.803 -0.145 0.000 0.937 81 Q CB 0.009 28.815 28.738 0.114 0.000 1.025 81 Q HN 0.581 nan 8.270 nan 0.000 0.511 82 H N -2.512 116.530 119.070 -0.046 0.000 2.954 82 H HA 0.438 4.994 4.556 -0.000 0.000 0.361 82 H C -3.054 172.213 175.328 -0.101 0.000 1.122 82 H CA -2.690 53.328 56.048 -0.049 0.000 1.217 82 H CB 1.317 31.062 29.762 -0.028 0.000 1.776 82 H HN -0.227 nan 8.280 nan 0.000 0.533 83 P HA 0.195 nan 4.420 nan 0.000 0.280 83 P C -0.157 177.097 177.300 -0.076 0.000 1.244 83 P CA -0.306 62.662 63.100 -0.220 0.000 0.784 83 P CB 1.507 33.075 31.700 -0.221 0.000 0.913 84 V N -0.578 119.247 119.914 -0.149 0.000 3.178 84 V HA 0.828 4.948 4.120 -0.000 0.000 0.302 84 V C -1.045 175.160 176.094 0.185 0.000 1.262 84 V CA -1.142 61.221 62.300 0.106 0.000 1.030 84 V CB 2.356 34.271 31.823 0.153 0.000 1.074 84 V HN 0.347 nan 8.190 nan 0.000 0.438 85 K N 0.624 121.209 120.400 0.308 0.000 2.426 85 K HA 0.950 5.270 4.320 -0.000 0.000 0.251 85 K C -0.143 176.575 176.600 0.197 0.000 0.941 85 K CA 0.459 56.968 56.287 0.370 0.000 0.808 85 K CB 2.081 34.802 32.500 0.369 0.000 1.265 85 K HN 1.426 nan 8.250 nan 0.000 0.432 86 G N 0.264 109.165 108.800 0.168 0.000 2.976 86 G HA2 0.700 4.660 3.960 -0.000 0.000 0.276 86 G HA3 0.700 4.660 3.960 -0.000 0.000 0.276 86 G C -1.631 173.331 174.900 0.103 0.000 1.207 86 G CA -0.159 45.010 45.100 0.114 0.000 0.803 86 G HN 0.744 nan 8.290 nan 0.000 0.572 87 V N -0.769 119.200 119.914 0.091 0.000 3.177 87 V HA 0.735 4.855 4.120 -0.000 0.000 0.287 87 V C -2.274 173.889 176.094 0.116 0.000 1.465 87 V CA -0.594 61.755 62.300 0.081 0.000 1.020 87 V CB 2.225 34.074 31.823 0.043 0.000 1.152 87 V HN 1.307 nan 8.190 nan 0.000 0.448 88 H N 4.012 123.088 119.070 0.011 0.000 3.143 88 H HA 0.415 4.971 4.556 -0.000 0.000 0.303 88 H C -0.146 175.181 175.328 -0.001 0.000 1.109 88 H CA 0.834 56.881 56.048 -0.002 0.000 1.494 88 H CB 1.605 31.355 29.762 -0.020 0.000 2.132 88 H HN 1.653 nan 8.280 nan 0.000 0.433 89 T N 1.005 115.524 114.554 -0.059 0.000 0.560 89 T HA -0.265 4.085 4.350 -0.000 0.000 0.774 89 T C 1.370 176.091 174.700 0.034 0.000 0.992 89 T CA 1.438 63.551 62.100 0.022 0.000 4.074 89 T CB -1.352 67.587 68.868 0.118 0.000 2.302 89 T HN 0.951 nan 8.240 nan 0.000 0.398 90 G N 0.415 109.241 108.800 0.045 0.000 2.744 90 G HA2 0.315 4.275 3.960 -0.000 0.000 0.211 90 G HA3 0.315 4.275 3.960 -0.000 0.000 0.211 90 G C 0.620 175.554 174.900 0.056 0.000 1.143 90 G CA 0.594 45.719 45.100 0.042 0.000 0.788 90 G HN 1.055 nan 8.290 nan 0.000 0.534 91 S N 1.197 116.936 115.700 0.065 0.000 2.465 91 S HA 0.282 4.752 4.470 -0.000 0.000 0.307 91 S C 0.356 174.999 174.600 0.072 0.000 1.187 91 S CA 0.035 58.271 58.200 0.060 0.000 1.141 91 S CB 0.176 63.403 63.200 0.046 0.000 1.108 91 S HN 0.331 nan 8.310 nan 0.000 0.525 92 R N 1.931 122.476 120.500 0.076 0.000 2.494 92 R HA 0.668 5.008 4.340 -0.000 0.000 0.305 92 R C -1.181 175.171 176.300 0.087 0.000 0.959 92 R CA -0.544 55.617 56.100 0.101 0.000 0.864 92 R CB 1.971 32.362 30.300 0.150 0.000 1.159 92 R HN 0.372 nan 8.270 nan 0.000 0.446 93 V N 5.239 125.214 119.914 0.102 0.000 2.711 93 V HA 0.561 4.681 4.120 -0.000 0.000 0.304 93 V C -1.842 174.359 176.094 0.179 0.000 1.097 93 V CA -0.640 61.702 62.300 0.070 0.000 0.906 93 V CB 1.724 33.566 31.823 0.030 0.000 1.015 93 V HN 0.651 nan 8.190 nan 0.000 0.427 94 F N 7.442 127.349 119.950 -0.071 0.000 2.593 94 F HA 0.973 5.500 4.527 -0.000 0.000 0.320 94 F C -0.422 175.352 175.800 -0.044 0.000 1.060 94 F CA -1.008 56.986 58.000 -0.011 0.000 0.940 94 F CB 2.336 41.363 39.000 0.044 0.000 1.268 94 F HN 0.668 nan 8.300 nan 0.000 0.475 95 M N 2.624 121.938 119.600 -0.478 0.000 2.664 95 M HA 0.696 5.176 4.480 -0.000 0.000 0.279 95 M C -1.875 173.978 176.300 -0.745 0.000 1.275 95 M CA -0.542 54.507 55.300 -0.420 0.000 0.829 95 M CB 2.101 34.557 32.600 -0.239 0.000 1.727 95 M HN 0.571 nan 8.290 nan 0.000 0.459 96 Q N -1.776 117.786 119.800 -0.396 0.000 2.565 96 Q HA 0.805 5.145 4.340 -0.000 0.000 0.294 96 Q C -3.098 172.783 176.000 -0.199 0.000 1.005 96 Q CA -2.206 53.406 55.803 -0.317 0.000 0.771 96 Q CB 1.345 29.957 28.738 -0.209 0.000 1.486 96 Q HN 0.434 nan 8.270 nan 0.000 0.422 97 P HA 0.182 nan 4.420 nan 0.000 0.269 97 P C -1.288 175.951 177.300 -0.102 0.000 1.211 97 P CA 0.191 63.212 63.100 -0.132 0.000 0.781 97 P CB 0.410 32.046 31.700 -0.106 0.000 0.877 98 A N 1.087 123.846 122.820 -0.101 0.000 2.402 98 A HA 0.546 4.866 4.320 -0.000 0.000 0.291 98 A C -0.037 177.493 177.584 -0.090 0.000 1.051 98 A CA -0.445 51.538 52.037 -0.090 0.000 0.716 98 A CB 0.711 19.648 19.000 -0.104 0.000 1.223 98 A HN 0.491 nan 8.150 nan 0.000 0.425 99 S N 2.099 117.759 115.700 -0.066 0.000 2.593 99 S HA 0.421 4.891 4.470 -0.000 0.000 0.269 99 S C -0.116 174.445 174.600 -0.064 0.000 1.334 99 S CA -0.555 57.612 58.200 -0.054 0.000 1.015 99 S CB 0.485 63.664 63.200 -0.035 0.000 0.912 99 S HN 0.630 nan 8.310 nan 0.000 0.541 100 E N 0.637 120.810 120.200 -0.046 0.000 2.344 100 E HA 0.406 4.756 4.350 -0.000 0.000 0.270 100 E C 0.965 177.549 176.600 -0.026 0.000 1.021 100 E CA 0.753 57.132 56.400 -0.036 0.000 0.887 100 E CB 0.525 30.224 29.700 -0.002 0.000 0.997 100 E HN 1.182 nan 8.360 nan 0.000 0.429 101 G N 2.401 111.186 108.800 -0.025 0.000 2.157 101 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.118 101 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.118 101 G C 0.054 174.936 174.900 -0.031 0.000 1.032 101 G CA -0.035 45.055 45.100 -0.017 0.000 0.697 101 G HN 0.507 nan 8.290 nan 0.000 0.495 102 T N -0.931 113.589 114.554 -0.057 0.000 2.883 102 T HA 0.791 5.141 4.350 -0.000 0.000 0.296 102 T C 0.898 175.546 174.700 -0.086 0.000 1.117 102 T CA 0.083 62.143 62.100 -0.066 0.000 1.006 102 T CB 2.077 70.901 68.868 -0.073 0.000 1.191 102 T HN 0.996 nan 8.240 nan 0.000 0.508 103 G N -0.032 108.729 108.800 -0.066 0.000 2.773 103 G HA2 0.597 4.557 3.960 -0.000 0.000 0.186 103 G HA3 0.597 4.557 3.960 -0.000 0.000 0.186 103 G C -0.975 173.872 174.900 -0.088 0.000 1.411 103 G CA -0.433 44.634 45.100 -0.056 0.000 1.054 103 G HN 0.630 nan 8.290 nan 0.000 0.579 104 I N 0.417 120.957 120.570 -0.049 0.000 2.328 104 I HA 0.450 4.620 4.170 -0.000 0.000 0.287 104 I C -0.562 175.532 176.117 -0.039 0.000 1.012 104 I CA -1.123 60.149 61.300 -0.048 0.000 1.195 104 I CB 0.649 38.642 38.000 -0.011 0.000 1.350 104 I HN 0.206 nan 8.210 nan 0.000 0.464 105 I N 8.325 128.864 120.570 -0.051 0.000 2.315 105 I HA 0.752 4.922 4.170 -0.000 0.000 0.291 105 I C 0.040 176.134 176.117 -0.038 0.000 1.006 105 I CA -0.420 60.854 61.300 -0.044 0.000 1.265 105 I CB 0.863 38.830 38.000 -0.055 0.000 1.387 105 I HN 0.843 nan 8.210 nan 0.000 0.475 106 A N 4.288 127.091 122.820 -0.029 0.000 2.311 106 A HA 0.406 4.726 4.320 -0.000 0.000 0.648 106 A C -0.368 177.205 177.584 -0.019 0.000 0.157 106 A CA -0.244 51.777 52.037 -0.027 0.000 0.144 106 A CB -1.174 17.805 19.000 -0.035 0.000 3.737 106 A HN 0.903 nan 8.150 nan 0.000 0.526 107 G N 0.379 109.170 108.800 -0.015 0.000 2.641 107 G HA2 0.997 4.957 3.960 -0.000 0.000 0.239 107 G HA3 0.997 4.957 3.960 -0.000 0.000 0.239 107 G C 1.267 176.162 174.900 -0.008 0.000 1.402 107 G CA 0.606 45.701 45.100 -0.009 0.000 1.046 107 G HN 2.895 nan 8.290 nan 0.000 0.565 108 G N -1.903 106.895 108.800 -0.003 0.000 2.804 108 G HA2 0.239 4.199 3.960 -0.000 0.000 0.230 108 G HA3 0.239 4.199 3.960 -0.000 0.000 0.230 108 G C 1.308 176.210 174.900 0.004 0.000 1.386 108 G CA 0.766 45.866 45.100 -0.001 0.000 0.875 108 G HN 1.800 nan 8.290 nan 0.000 0.557 109 A N -0.185 122.639 122.820 0.007 0.000 1.940 109 A HA -0.126 4.194 4.320 -0.000 0.000 0.221 109 A C 2.481 180.076 177.584 0.018 0.000 1.190 109 A CA 3.549 55.595 52.037 0.015 0.000 0.647 109 A CB -0.666 18.342 19.000 0.013 0.000 0.821 109 A HN 1.910 nan 8.150 nan 0.000 0.457 110 M N -1.546 118.058 119.600 0.007 0.000 2.793 110 M HA 0.120 4.599 4.480 -0.000 0.000 0.215 110 M C 1.417 177.717 176.300 -0.000 0.000 1.087 110 M CA 1.134 56.437 55.300 0.004 0.000 1.033 110 M CB -0.277 32.317 32.600 -0.010 0.000 1.760 110 M HN 0.372 nan 8.290 nan 0.000 0.514 111 R N 0.687 121.189 120.500 0.004 0.000 2.075 111 R HA 0.144 4.484 4.340 -0.000 0.000 0.220 111 R C 2.007 178.312 176.300 0.009 0.000 1.118 111 R CA 1.246 57.348 56.100 0.003 0.000 0.986 111 R CB -0.005 30.297 30.300 0.003 0.000 0.884 111 R HN 0.551 nan 8.270 nan 0.000 0.439 112 A N 0.382 123.211 122.820 0.016 0.000 1.924 112 A HA 0.002 4.322 4.320 -0.000 0.000 0.211 112 A C 2.018 179.614 177.584 0.021 0.000 1.198 112 A CA 0.791 52.839 52.037 0.017 0.000 0.657 112 A CB -0.356 18.657 19.000 0.021 0.000 0.852 112 A HN 0.246 nan 8.150 nan 0.000 0.454 113 V N -1.721 118.216 119.914 0.038 0.000 2.626 113 V HA 0.062 4.182 4.120 -0.000 0.000 0.252 113 V C 1.235 177.346 176.094 0.028 0.000 1.067 113 V CA 1.170 63.497 62.300 0.045 0.000 1.081 113 V CB -0.873 31.003 31.823 0.089 0.000 0.686 113 V HN 0.357 nan 8.190 nan 0.000 0.468 114 L N 1.041 122.275 121.223 0.019 0.000 2.934 114 L HA 0.389 4.729 4.340 -0.000 0.000 0.233 114 L C 1.401 178.278 176.870 0.012 0.000 1.358 114 L CA 0.290 55.135 54.840 0.009 0.000 1.233 114 L CB -0.153 41.903 42.059 -0.004 0.000 1.594 114 L HN 0.452 nan 8.230 nan 0.000 0.439 115 E N -0.173 120.036 120.200 0.016 0.000 3.777 115 E HA -0.064 4.285 4.350 -0.000 0.000 0.247 115 E C 1.826 178.434 176.600 0.014 0.000 1.256 115 E CA 1.034 57.447 56.400 0.021 0.000 1.786 115 E CB 0.033 29.744 29.700 0.017 0.000 1.722 115 E HN 0.139 nan 8.360 nan 0.000 0.810 116 V N 1.067 120.982 119.914 0.002 0.000 2.439 116 V HA -0.076 4.044 4.120 -0.000 0.000 0.253 116 V C 1.988 178.075 176.094 -0.011 0.000 1.074 116 V CA 2.180 64.474 62.300 -0.011 0.000 1.076 116 V CB -1.488 30.320 31.823 -0.025 0.000 0.664 116 V HN 0.280 nan 8.190 nan 0.000 0.461 117 A N 0.144 122.964 122.820 -0.000 0.000 2.268 117 A HA 0.466 4.785 4.320 -0.000 0.000 0.221 117 A C 2.047 179.635 177.584 0.007 0.000 1.287 117 A CA 0.926 52.966 52.037 0.004 0.000 0.902 117 A CB -1.449 17.559 19.000 0.014 0.000 0.877 117 A HN 1.850 nan 8.150 nan 0.000 0.487 118 G N -1.471 107.332 108.800 0.005 0.000 2.184 118 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.264 118 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.264 118 G C 0.476 175.393 174.900 0.028 0.000 0.975 118 G CA 0.727 45.829 45.100 0.004 0.000 0.642 118 G HN 1.785 nan 8.290 nan 0.000 0.536 119 V N -1.799 118.144 119.914 0.048 0.000 2.716 119 V HA 0.860 4.980 4.120 -0.000 0.000 0.304 119 V C 0.888 177.067 176.094 0.141 0.000 1.053 119 V CA 0.145 62.496 62.300 0.084 0.000 0.984 119 V CB 1.694 33.534 31.823 0.028 0.000 1.021 119 V HN 0.821 nan 8.190 nan 0.000 0.467 120 H N 0.916 119.970 119.070 -0.027 0.000 3.566 120 H HA 0.351 4.907 4.556 -0.000 0.000 0.259 120 H C -0.359 174.954 175.328 -0.026 0.000 1.184 120 H CA 0.094 56.128 56.048 -0.023 0.000 1.107 120 H CB 0.072 29.822 29.762 -0.020 0.000 1.726 120 H HN 0.741 nan 8.280 nan 0.000 0.743 121 N N 0.645 119.148 118.700 -0.329 0.000 4.036 121 N HA 0.260 5.000 4.740 -0.000 0.000 0.178 121 N C -2.275 173.092 175.510 -0.237 0.000 1.378 121 N CA -0.034 52.775 53.050 -0.402 0.000 0.851 121 N CB 0.675 38.709 38.487 -0.756 0.000 1.714 121 N HN 0.190 nan 8.380 nan 0.000 0.771 122 V N 3.096 122.919 119.914 -0.152 0.000 3.147 122 V HA 0.573 4.693 4.120 -0.000 0.000 0.299 122 V C -0.925 175.103 176.094 -0.111 0.000 1.302 122 V CA -0.811 61.412 62.300 -0.127 0.000 1.015 122 V CB 2.168 33.924 31.823 -0.111 0.000 1.086 122 V HN 0.483 nan 8.190 nan 0.000 0.437 123 L N 4.446 125.602 121.223 -0.111 0.000 2.417 123 L HA 0.814 5.154 4.340 -0.000 0.000 0.268 123 L C 0.292 177.104 176.870 -0.098 0.000 1.158 123 L CA 0.768 55.553 54.840 -0.092 0.000 0.819 123 L CB 1.401 43.412 42.059 -0.080 0.000 1.112 123 L HN 1.008 nan 8.230 nan 0.000 0.458 124 A N 4.276 127.051 122.820 -0.074 0.000 2.602 124 A HA 0.867 5.187 4.320 -0.000 0.000 0.290 124 A C -1.574 175.966 177.584 -0.072 0.000 1.114 124 A CA -0.631 51.361 52.037 -0.076 0.000 0.683 124 A CB 2.056 21.018 19.000 -0.064 0.000 1.281 124 A HN 0.509 nan 8.150 nan 0.000 0.416 125 K N -0.717 119.622 120.400 -0.102 0.000 2.642 125 K HA 0.761 5.081 4.320 -0.000 0.000 0.290 125 K C -1.581 174.868 176.600 -0.252 0.000 1.006 125 K CA 0.115 56.296 56.287 -0.177 0.000 0.869 125 K CB 1.274 33.625 32.500 -0.248 0.000 1.499 125 K HN 2.023 nan 8.250 nan 0.000 0.403 126 A N 1.548 124.195 122.820 -0.288 0.000 2.353 126 A HA 0.644 4.963 4.320 -0.000 0.000 0.299 126 A C -1.560 175.850 177.584 -0.290 0.000 1.089 126 A CA -0.684 51.212 52.037 -0.235 0.000 0.736 126 A CB 0.375 19.326 19.000 -0.082 0.000 1.195 126 A HN 0.481 nan 8.150 nan 0.000 0.447 127 Y N 1.455 121.778 120.300 0.037 0.000 2.295 127 Y HA 0.574 5.124 4.550 -0.000 0.000 0.331 127 Y C 1.439 177.345 175.900 0.010 0.000 1.311 127 Y CA 0.571 58.678 58.100 0.011 0.000 1.430 127 Y CB 0.553 39.003 38.460 -0.017 0.000 1.339 127 Y HN 1.543 nan 8.280 nan 0.000 0.552 128 G N 0.045 108.963 108.800 0.197 0.000 2.750 128 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.228 128 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.228 128 G C -0.256 174.686 174.900 0.071 0.000 1.367 128 G CA -0.409 44.753 45.100 0.104 0.000 0.871 128 G HN 0.752 nan 8.290 nan 0.000 0.560 129 S N -0.357 115.372 115.700 0.050 0.000 2.549 129 S HA 0.491 4.961 4.470 -0.000 0.000 0.286 129 S C 0.770 175.390 174.600 0.034 0.000 1.314 129 S CA 0.910 59.132 58.200 0.038 0.000 1.062 129 S CB 0.015 63.234 63.200 0.033 0.000 0.865 129 S HN 1.022 nan 8.310 nan 0.000 0.498 130 T N 6.375 120.943 114.554 0.024 0.000 2.733 130 T HA 0.309 4.659 4.350 -0.000 0.000 0.294 130 T C -0.335 174.375 174.700 0.017 0.000 0.956 130 T CA -0.660 61.450 62.100 0.016 0.000 0.987 130 T CB 0.150 69.022 68.868 0.008 0.000 0.920 130 T HN 0.561 nan 8.240 nan 0.000 0.470 131 N N 5.254 123.965 118.700 0.017 0.000 2.558 131 N HA 0.214 4.954 4.740 -0.000 0.000 0.242 131 N C -2.118 173.392 175.510 0.000 0.000 0.979 131 N CA -1.602 51.458 53.050 0.016 0.000 0.931 131 N CB 2.107 40.612 38.487 0.030 0.000 1.122 131 N HN 0.240 nan 8.380 nan 0.000 0.508 132 P HA -0.086 nan 4.420 nan 0.000 0.216 132 P C 1.643 178.916 177.300 -0.044 0.000 1.150 132 P CA 0.578 63.671 63.100 -0.013 0.000 0.837 132 P CB 0.677 32.379 31.700 0.004 0.000 0.786 133 I N -1.056 119.489 120.570 -0.042 0.000 2.423 133 I HA -0.229 3.941 4.170 -0.000 0.000 0.254 133 I C 0.643 176.652 176.117 -0.180 0.000 1.151 133 I CA 1.718 62.968 61.300 -0.083 0.000 1.421 133 I CB 0.087 38.071 38.000 -0.027 0.000 1.079 133 I HN -0.019 nan 8.210 nan 0.000 0.431 134 N N -0.970 117.641 118.700 -0.149 0.000 2.143 134 N HA 0.045 4.785 4.740 -0.000 0.000 0.222 134 N C 1.259 176.683 175.510 -0.143 0.000 1.264 134 N CA 0.210 53.121 53.050 -0.231 0.000 0.897 134 N CB 0.849 39.247 38.487 -0.147 0.000 1.092 134 N HN 0.171 nan 8.380 nan 0.000 0.516 135 V N 1.584 121.447 119.914 -0.085 0.000 2.626 135 V HA -0.135 3.985 4.120 -0.000 0.000 0.252 135 V C 2.145 178.190 176.094 -0.081 0.000 1.067 135 V CA 1.507 63.778 62.300 -0.048 0.000 1.081 135 V CB -0.294 31.515 31.823 -0.023 0.000 0.686 135 V HN 0.192 nan 8.190 nan 0.000 0.468 136 V N -0.959 118.858 119.914 -0.162 0.000 2.720 136 V HA -0.069 4.051 4.120 -0.000 0.000 0.256 136 V C 2.356 178.272 176.094 -0.296 0.000 1.082 136 V CA 2.189 64.345 62.300 -0.240 0.000 1.101 136 V CB -1.000 30.555 31.823 -0.447 0.000 0.693 136 V HN 0.493 nan 8.190 nan 0.000 0.479 137 R N 0.253 120.578 120.500 -0.291 0.000 2.397 137 R HA 0.538 4.878 4.340 -0.000 0.000 0.241 137 R C 1.542 177.782 176.300 -0.101 0.000 0.914 137 R CA 0.871 56.787 56.100 -0.306 0.000 1.071 137 R CB -0.053 29.891 30.300 -0.594 0.000 1.116 137 R HN 0.558 nan 8.270 nan 0.000 0.524 138 A N -1.859 120.939 122.820 -0.037 0.000 2.382 138 A HA 0.143 4.463 4.320 -0.000 0.000 0.228 138 A C 1.445 179.051 177.584 0.038 0.000 1.217 138 A CA 0.428 52.490 52.037 0.041 0.000 0.923 138 A CB 0.159 19.200 19.000 0.067 0.000 0.979 138 A HN 0.218 nan 8.150 nan 0.000 0.515 139 T N -0.090 114.473 114.554 0.015 0.000 3.014 139 T HA 0.140 4.490 4.350 -0.000 0.000 0.250 139 T C 1.426 176.157 174.700 0.052 0.000 1.060 139 T CA 0.981 63.103 62.100 0.036 0.000 1.040 139 T CB -0.451 68.437 68.868 0.033 0.000 0.971 139 T HN 0.525 nan 8.240 nan 0.000 0.497 140 I N -2.058 118.543 120.570 0.052 0.000 3.793 140 I HA 0.345 4.515 4.170 -0.000 0.000 0.315 140 I C 0.834 176.988 176.117 0.061 0.000 1.275 140 I CA 0.229 61.571 61.300 0.071 0.000 1.214 140 I CB -0.077 37.976 38.000 0.088 0.000 1.018 140 I HN -0.119 nan 8.210 nan 0.000 0.439 141 D N 2.117 122.552 120.400 0.058 0.000 2.349 141 D HA 0.067 4.707 4.640 -0.000 0.000 0.224 141 D C 2.095 178.436 176.300 0.068 0.000 1.029 141 D CA 0.765 54.803 54.000 0.063 0.000 0.879 141 D CB 0.497 41.340 40.800 0.072 0.000 0.906 141 D HN 0.520 nan 8.370 nan 0.000 0.528 142 G N -0.284 108.558 108.800 0.069 0.000 2.986 142 G HA2 0.051 4.011 3.960 -0.000 0.000 0.213 142 G HA3 0.051 4.011 3.960 -0.000 0.000 0.213 142 G C 1.227 176.172 174.900 0.075 0.000 1.156 142 G CA -0.120 45.025 45.100 0.076 0.000 0.763 142 G HN 0.235 nan 8.290 nan 0.000 0.547 143 L N -0.158 121.103 121.223 0.063 0.000 2.607 143 L HA 0.322 4.662 4.340 -0.000 0.000 0.228 143 L C 1.778 178.675 176.870 0.044 0.000 1.123 143 L CA 0.190 55.065 54.840 0.058 0.000 0.890 143 L CB 0.523 42.614 42.059 0.052 0.000 1.103 143 L HN 0.005 nan 8.230 nan 0.000 0.468 144 E N -0.490 119.735 120.200 0.042 0.000 2.431 144 E HA 0.119 4.469 4.350 -0.000 0.000 0.200 144 E C 0.064 176.676 176.600 0.020 0.000 0.995 144 E CA 0.179 56.596 56.400 0.029 0.000 0.915 144 E CB 0.393 30.111 29.700 0.031 0.000 0.930 144 E HN 0.198 nan 8.360 nan 0.000 0.496 145 N N 1.784 120.502 118.700 0.029 0.000 2.476 145 N HA 0.292 5.031 4.740 -0.000 0.000 0.257 145 N C -0.689 174.803 175.510 -0.030 0.000 0.970 145 N CA -0.099 52.956 53.050 0.009 0.000 0.938 145 N CB 1.211 39.726 38.487 0.047 0.000 1.144 145 N HN 0.038 nan 8.380 nan 0.000 0.500 146 M N 0.238 119.739 119.600 -0.165 0.000 2.465 146 M HA 0.454 4.934 4.480 -0.000 0.000 0.284 146 M C -1.506 174.464 176.300 -0.551 0.000 1.212 146 M CA -0.719 54.347 55.300 -0.391 0.000 0.910 146 M CB 1.645 34.171 32.600 -0.123 0.000 1.725 146 M HN 0.019 nan 8.290 nan 0.000 0.477 147 N N 0.796 118.887 118.700 -1.014 0.000 2.610 147 N HA 0.315 5.055 4.740 -0.000 0.000 0.307 147 N C -1.190 174.213 175.510 -0.179 0.000 1.813 147 N CA -0.168 52.602 53.050 -0.467 0.000 0.901 147 N CB 1.176 39.496 38.487 -0.278 0.000 1.354 147 N HN 0.608 nan 8.380 nan 0.000 0.491 148 S N 0.822 116.465 115.700 -0.095 0.000 2.614 148 S HA 0.212 4.682 4.470 -0.000 0.000 0.265 148 S C -1.398 173.206 174.600 0.008 0.000 1.303 148 S CA -0.802 57.417 58.200 0.031 0.000 1.000 148 S CB 0.910 64.133 63.200 0.039 0.000 0.935 148 S HN 0.138 nan 8.310 nan 0.000 0.551 149 P HA -0.025 nan 4.420 nan 0.000 0.231 149 P C 1.099 178.401 177.300 0.003 0.000 1.158 149 P CA 0.539 63.646 63.100 0.012 0.000 0.763 149 P CB 0.160 31.869 31.700 0.015 0.000 0.805 150 E N -0.917 119.282 120.200 -0.002 0.000 2.285 150 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 150 E C 1.466 178.059 176.600 -0.012 0.000 0.997 150 E CA 0.957 57.353 56.400 -0.006 0.000 0.845 150 E CB -0.115 29.581 29.700 -0.006 0.000 0.782 150 E HN 0.205 nan 8.360 nan 0.000 0.491 151 M N -0.911 118.677 119.600 -0.021 0.000 2.287 151 M HA -0.062 4.418 4.480 -0.000 0.000 0.266 151 M C 2.191 178.481 176.300 -0.016 0.000 1.079 151 M CA 0.516 55.800 55.300 -0.027 0.000 1.146 151 M CB -0.242 32.328 32.600 -0.050 0.000 1.374 151 M HN -0.117 nan 8.290 nan 0.000 0.435 152 V N 0.220 120.128 119.914 -0.010 0.000 2.490 152 V HA -0.236 3.884 4.120 -0.000 0.000 0.250 152 V C 2.469 178.562 176.094 -0.002 0.000 1.061 152 V CA 1.860 64.159 62.300 -0.002 0.000 1.064 152 V CB -1.344 30.481 31.823 0.004 0.000 0.670 152 V HN 0.526 nan 8.190 nan 0.000 0.461 153 A N -0.318 122.501 122.820 -0.002 0.000 2.067 153 A HA 0.234 4.554 4.320 -0.000 0.000 0.217 153 A C 2.063 179.645 177.584 -0.003 0.000 1.156 153 A CA 1.132 53.168 52.037 -0.002 0.000 0.683 153 A CB -0.335 18.664 19.000 -0.001 0.000 0.808 153 A HN 0.555 nan 8.150 nan 0.000 0.455 154 A N -0.849 121.968 122.820 -0.006 0.000 2.359 154 A HA 0.293 4.613 4.320 -0.000 0.000 0.240 154 A C 1.398 178.978 177.584 -0.005 0.000 1.306 154 A CA 0.456 52.490 52.037 -0.006 0.000 0.898 154 A CB -0.203 18.791 19.000 -0.010 0.000 0.956 154 A HN 0.464 nan 8.150 nan 0.000 0.497 155 K N -1.474 118.924 120.400 -0.004 0.000 2.511 155 K HA 0.198 4.517 4.320 -0.000 0.000 0.209 155 K C 1.528 178.128 176.600 -0.000 0.000 1.301 155 K CA -0.066 56.219 56.287 -0.002 0.000 0.967 155 K CB 0.584 33.084 32.500 -0.002 0.000 1.109 155 K HN 0.266 nan 8.250 nan 0.000 0.561 156 R N -0.123 120.377 120.500 -0.000 0.000 2.254 156 R HA 0.112 4.452 4.340 -0.000 0.000 0.193 156 R C 1.765 178.066 176.300 0.001 0.000 0.929 156 R CA 0.724 56.825 56.100 0.001 0.000 1.038 156 R CB 0.706 31.007 30.300 0.002 0.000 1.009 156 R HN 0.138 nan 8.270 nan 0.000 0.512 157 G N 0.364 109.164 108.800 0.000 0.000 2.724 157 G HA2 0.108 4.067 3.960 -0.000 0.000 0.205 157 G HA3 0.108 4.067 3.960 -0.000 0.000 0.205 157 G C 0.467 175.367 174.900 -0.000 0.000 1.112 157 G CA -0.027 45.074 45.100 0.000 0.000 0.793 157 G HN 0.004 nan 8.290 nan 0.000 0.526 158 K N 0.000 120.400 120.400 -0.001 0.000 2.780 158 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 158 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 158 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543