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 3miu_1_B DATA FIRST_RESID 2 DATA SEQUENCE NGAIKVGAWG GNGGSAFDMG PAYRIISVKI FSGDVVDAVD VTFTYYGKTE DATA SEQUENCE TRHFGGSGGT PHEIVLQEGE YLVGMKGEFG NYHGVVVVGK LGFSTNKKSY DATA SEQUENCE GPFGNTGGTP FSLPIAAGKI SGFFGRGGDF IDAIGVYLEP 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.528 175.510 0.029 0.000 1.280 2 N CA 0.000 53.066 53.050 0.027 0.000 0.885 2 N CB 0.000 38.508 38.487 0.035 0.000 1.341 3 G N -0.053 108.758 108.800 0.019 0.000 2.175 3 G HA2 -0.184 3.777 3.960 0.001 0.000 0.244 3 G HA3 -0.184 3.777 3.960 0.001 0.000 0.244 3 G C 0.306 175.222 174.900 0.027 0.000 0.982 3 G CA 0.018 45.128 45.100 0.018 0.000 0.641 3 G HN 0.726 nan 8.290 nan 0.000 0.527 4 A N -0.139 122.706 122.820 0.040 0.000 2.407 4 A HA 0.695 5.015 4.320 0.001 0.000 0.248 4 A C 0.338 177.925 177.584 0.004 0.000 1.082 4 A CA 0.327 52.409 52.037 0.076 0.000 0.785 4 A CB 0.326 19.419 19.000 0.154 0.000 1.020 4 A HN 0.851 nan 8.150 nan 0.000 0.489 5 I N 1.944 122.519 120.570 0.009 0.000 2.418 5 I HA 0.309 4.480 4.170 0.001 0.000 0.287 5 I C -0.408 175.631 176.117 -0.129 0.000 1.008 5 I CA -0.321 60.949 61.300 -0.051 0.000 1.104 5 I CB 1.783 39.777 38.000 -0.010 0.000 1.264 5 I HN 0.597 nan 8.210 nan 0.000 0.438 6 K N 6.785 127.048 120.400 -0.228 0.000 2.502 6 K HA 0.582 4.903 4.320 0.001 0.000 0.254 6 K C -0.946 175.592 176.600 -0.104 0.000 0.947 6 K CA -0.741 55.358 56.287 -0.315 0.000 0.834 6 K CB 2.890 34.907 32.500 -0.806 0.000 1.112 6 K HN 0.448 nan 8.250 nan 0.000 0.427 7 V N -0.917 119.020 119.914 0.039 0.000 2.581 7 V HA 0.948 5.069 4.120 0.001 0.000 0.303 7 V C 0.361 176.331 176.094 -0.207 0.000 1.041 7 V CA 0.113 62.395 62.300 -0.030 0.000 0.907 7 V CB 0.774 32.646 31.823 0.082 0.000 0.994 7 V HN 1.033 nan 8.190 nan 0.000 0.442 8 G N 2.479 110.862 108.800 -0.695 0.000 2.447 8 G HA2 0.431 4.392 3.960 0.001 0.000 0.220 8 G HA3 0.431 4.392 3.960 0.001 0.000 0.220 8 G C -0.053 174.535 174.900 -0.520 0.000 1.261 8 G CA -0.049 44.350 45.100 -1.167 0.000 1.000 8 G HN 2.190 nan 8.290 nan 0.000 0.515 9 A N -0.496 122.029 122.820 -0.492 0.000 2.340 9 A HA 0.635 4.956 4.320 0.001 0.000 0.268 9 A C 0.020 177.160 177.584 -0.739 0.000 1.100 9 A CA -0.094 51.528 52.037 -0.692 0.000 0.803 9 A CB 0.399 19.052 19.000 -0.578 0.000 1.043 9 A HN 0.867 nan 8.150 nan 0.000 0.488 10 W N 1.216 122.153 121.300 -0.604 0.000 2.390 10 W HA 0.513 5.174 4.660 0.001 0.000 0.312 10 W C 0.599 176.621 176.519 -0.829 0.000 1.123 10 W CA 0.871 57.705 57.345 -0.851 0.000 1.202 10 W CB 1.371 29.981 29.460 -1.417 0.000 1.251 10 W HN 1.298 nan 8.180 nan 0.000 0.511 11 G N 1.159 109.400 108.800 -0.931 0.000 2.260 11 G HA2 0.213 4.173 3.960 0.001 0.000 0.250 11 G HA3 0.213 4.173 3.960 0.001 0.000 0.250 11 G C -0.545 174.067 174.900 -0.480 0.000 1.340 11 G CA -0.438 44.251 45.100 -0.684 0.000 1.056 11 G HN 0.710 nan 8.290 nan 0.000 0.471 12 G N -1.219 107.475 108.800 -0.176 0.000 2.568 12 G HA2 0.516 4.476 3.960 0.001 0.000 0.293 12 G HA3 0.516 4.476 3.960 0.001 0.000 0.293 12 G C 0.285 175.142 174.900 -0.072 0.000 1.347 12 G CA 0.169 45.223 45.100 -0.077 0.000 1.039 12 G HN 0.635 nan 8.290 nan 0.000 0.523 13 N N -0.352 118.330 118.700 -0.029 0.000 2.205 13 N HA 0.109 4.850 4.740 0.001 0.000 0.201 13 N C 1.073 176.586 175.510 0.006 0.000 1.128 13 N CA 0.024 53.057 53.050 -0.027 0.000 0.867 13 N CB 1.194 39.666 38.487 -0.027 0.000 0.996 13 N HN 0.503 nan 8.380 nan 0.000 0.503 14 G N -0.096 108.725 108.800 0.034 0.000 2.653 14 G HA2 0.448 4.408 3.960 0.001 0.000 0.265 14 G HA3 0.448 4.408 3.960 0.001 0.000 0.265 14 G C 0.713 175.651 174.900 0.064 0.000 1.237 14 G CA 0.398 45.533 45.100 0.058 0.000 0.946 14 G HN 0.290 nan 8.290 nan 0.000 0.522 15 G N -1.139 107.705 108.800 0.072 0.000 2.749 15 G HA2 0.049 4.010 3.960 0.001 0.000 0.242 15 G HA3 0.049 4.010 3.960 0.001 0.000 0.242 15 G C 0.065 175.011 174.900 0.076 0.000 1.364 15 G CA 0.125 45.275 45.100 0.083 0.000 0.888 15 G HN 1.450 nan 8.290 nan 0.000 0.566 16 S N -0.100 115.661 115.700 0.103 0.000 2.549 16 S HA 0.766 5.237 4.470 0.001 0.000 0.297 16 S C 0.726 175.403 174.600 0.128 0.000 1.115 16 S CA 0.196 58.456 58.200 0.100 0.000 1.059 16 S CB 1.680 64.942 63.200 0.103 0.000 1.046 16 S HN 1.941 nan 8.310 nan 0.000 0.506 17 A N 2.286 125.149 122.820 0.071 0.000 2.531 17 A HA 0.520 4.840 4.320 0.001 0.000 0.236 17 A C -0.209 177.453 177.584 0.129 0.000 1.062 17 A CA 0.057 52.106 52.037 0.021 0.000 0.760 17 A CB -0.615 18.380 19.000 -0.009 0.000 0.995 17 A HN 0.804 nan 8.150 nan 0.000 0.501 18 F N -0.120 119.840 119.950 0.016 0.000 2.613 18 F HA 0.821 5.349 4.527 0.001 0.000 0.314 18 F C -0.856 174.926 175.800 -0.029 0.000 1.075 18 F CA -1.220 56.769 58.000 -0.018 0.000 0.945 18 F CB 2.105 41.028 39.000 -0.128 0.000 1.310 18 F HN 0.406 nan 8.300 nan 0.000 0.467 19 D N 3.509 124.057 120.400 0.247 0.000 2.419 19 D HA 0.158 4.799 4.640 0.001 0.000 0.219 19 D C -0.171 176.323 176.300 0.323 0.000 1.349 19 D CA -0.289 53.858 54.000 0.245 0.000 0.964 19 D CB 1.591 42.483 40.800 0.154 0.000 1.463 19 D HN 0.858 nan 8.370 nan 0.000 0.573 20 M N 1.690 121.511 119.600 0.370 0.000 2.541 20 M HA 0.391 4.872 4.480 0.001 0.000 0.252 20 M C 1.034 177.373 176.300 0.065 0.000 1.125 20 M CA 0.914 56.411 55.300 0.328 0.000 1.091 20 M CB 0.228 33.070 32.600 0.403 0.000 1.420 20 M HN 0.355 nan 8.290 nan 0.000 0.486 21 G N 1.701 110.477 108.800 -0.040 0.000 2.855 21 G HA2 -0.175 3.785 3.960 0.001 0.000 0.352 21 G HA3 -0.175 3.785 3.960 0.001 0.000 0.352 21 G C -3.015 171.355 174.900 -0.883 0.000 1.415 21 G CA -0.535 44.267 45.100 -0.497 0.000 0.871 21 G HN 0.390 nan 8.290 nan 0.000 0.543 22 P HA 0.594 nan 4.420 nan 0.000 0.276 22 P C -0.156 176.964 177.300 -0.299 0.000 1.252 22 P CA 0.524 63.261 63.100 -0.606 0.000 0.802 22 P CB 1.510 32.968 31.700 -0.404 0.000 1.035 23 A N 0.805 123.502 122.820 -0.204 0.000 2.386 23 A HA 0.376 4.696 4.320 0.001 0.000 0.308 23 A C 0.330 177.927 177.584 0.022 0.000 1.128 23 A CA -0.563 51.455 52.037 -0.031 0.000 0.789 23 A CB 0.364 19.371 19.000 0.012 0.000 1.325 23 A HN 0.574 nan 8.150 nan 0.000 0.437 24 Y N 0.430 120.701 120.300 -0.047 0.000 2.263 24 Y HA 0.137 4.687 4.550 0.001 0.000 0.292 24 Y C 0.792 176.695 175.900 0.004 0.000 1.130 24 Y CA 1.729 59.792 58.100 -0.062 0.000 1.179 24 Y CB 0.253 38.661 38.460 -0.086 0.000 0.998 24 Y HN 0.486 nan 8.280 nan 0.000 0.532 25 R N 0.923 121.491 120.500 0.114 0.000 2.585 25 R HA 0.196 4.536 4.340 0.001 0.000 0.288 25 R C -1.717 174.686 176.300 0.171 0.000 1.194 25 R CA -0.569 55.575 56.100 0.075 0.000 1.006 25 R CB 0.899 31.260 30.300 0.100 0.000 1.229 25 R HN 0.028 nan 8.270 nan 0.000 0.412 26 I N 5.829 126.481 120.570 0.136 0.000 2.517 26 I HA 0.025 4.195 4.170 0.001 0.000 0.285 26 I C 1.778 177.969 176.117 0.125 0.000 1.106 26 I CA 0.337 61.736 61.300 0.166 0.000 1.402 26 I CB 0.443 38.522 38.000 0.131 0.000 1.399 26 I HN 0.648 nan 8.210 nan 0.000 0.535 27 I N 4.039 124.682 120.570 0.122 0.000 2.628 27 I HA -0.044 4.126 4.170 0.001 0.000 0.255 27 I C 0.686 176.814 176.117 0.018 0.000 1.119 27 I CA 0.676 62.013 61.300 0.062 0.000 1.448 27 I CB 0.101 38.132 38.000 0.051 0.000 1.133 27 I HN 0.722 nan 8.210 nan 0.000 0.438 28 S N -0.392 115.316 115.700 0.013 0.000 2.537 28 S HA 0.645 5.116 4.470 0.001 0.000 0.271 28 S C -0.984 173.575 174.600 -0.069 0.000 1.148 28 S CA -0.798 57.371 58.200 -0.051 0.000 0.868 28 S CB 2.280 65.443 63.200 -0.062 0.000 1.115 28 S HN -0.162 nan 8.310 nan 0.000 0.461 29 V N 1.769 121.591 119.914 -0.152 0.000 2.540 29 V HA 0.648 4.768 4.120 0.001 0.000 0.302 29 V C -0.450 175.514 176.094 -0.216 0.000 1.035 29 V CA -0.602 61.576 62.300 -0.204 0.000 0.873 29 V CB 1.780 33.400 31.823 -0.339 0.000 0.992 29 V HN 0.985 nan 8.190 nan 0.000 0.428 30 K N 4.672 124.957 120.400 -0.192 0.000 2.449 30 K HA 0.635 4.955 4.320 0.001 0.000 0.257 30 K C -1.259 175.209 176.600 -0.221 0.000 0.989 30 K CA -0.476 55.657 56.287 -0.257 0.000 0.916 30 K CB 0.946 33.296 32.500 -0.250 0.000 1.136 30 K HN 0.585 nan 8.250 nan 0.000 0.439 31 I N 5.153 125.565 120.570 -0.263 0.000 2.325 31 I HA 0.240 4.411 4.170 0.001 0.000 0.291 31 I C -0.623 175.374 176.117 -0.199 0.000 1.019 31 I CA -0.189 61.042 61.300 -0.115 0.000 1.302 31 I CB 0.525 38.496 38.000 -0.048 0.000 1.401 31 I HN 0.448 nan 8.210 nan 0.000 0.485 32 F N 5.457 125.403 119.950 -0.007 0.000 2.405 32 F HA 0.527 5.055 4.527 0.001 0.000 0.355 32 F C 0.640 176.486 175.800 0.077 0.000 1.121 32 F CA -0.104 57.905 58.000 0.015 0.000 1.112 32 F CB 1.150 40.163 39.000 0.021 0.000 1.126 32 F HN 0.512 nan 8.300 nan 0.000 0.481 33 S N 1.302 117.143 115.700 0.235 0.000 2.579 33 S HA 0.946 5.416 4.470 0.001 0.000 0.272 33 S C -0.390 174.309 174.600 0.165 0.000 1.141 33 S CA -0.294 58.027 58.200 0.202 0.000 0.843 33 S CB 1.958 65.286 63.200 0.212 0.000 1.122 33 S HN 0.749 nan 8.310 nan 0.000 0.468 34 G N 0.385 109.243 108.800 0.097 0.000 3.193 34 G HA2 0.316 4.276 3.960 0.001 0.000 0.186 34 G HA3 0.316 4.276 3.960 0.001 0.000 0.186 34 G C -0.259 174.642 174.900 0.003 0.000 1.536 34 G CA -0.071 45.071 45.100 0.070 0.000 0.943 34 G HN 0.581 nan 8.290 nan 0.000 0.781 35 D N -0.248 120.110 120.400 -0.069 0.000 2.218 35 D HA 0.112 4.753 4.640 0.001 0.000 0.204 35 D C 0.737 176.863 176.300 -0.290 0.000 0.976 35 D CA 0.993 54.902 54.000 -0.150 0.000 0.853 35 D CB 0.623 41.311 40.800 -0.186 0.000 0.939 35 D HN 0.048 nan 8.370 nan 0.000 0.481 36 V N -0.888 118.815 119.914 -0.351 0.000 3.226 36 V HA 0.197 4.318 4.120 0.001 0.000 0.304 36 V C -0.975 175.025 176.094 -0.156 0.000 1.336 36 V CA -0.956 61.092 62.300 -0.420 0.000 1.066 36 V CB 2.677 33.871 31.823 -1.050 0.000 1.087 36 V HN -0.337 nan 8.190 nan 0.000 0.451 37 V N 1.878 121.764 119.914 -0.047 0.000 2.389 37 V HA 0.203 4.323 4.120 0.001 0.000 0.264 37 V C 0.430 176.638 176.094 0.190 0.000 1.049 37 V CA 0.210 62.577 62.300 0.112 0.000 0.932 37 V CB 0.670 32.594 31.823 0.169 0.000 1.011 37 V HN 0.998 nan 8.190 nan 0.000 0.475 38 D N 3.272 123.826 120.400 0.255 0.000 2.162 38 D HA 0.348 4.988 4.640 0.001 0.000 0.203 38 D C 0.779 177.237 176.300 0.263 0.000 0.967 38 D CA 1.513 55.734 54.000 0.369 0.000 0.840 38 D CB 0.261 41.256 40.800 0.324 0.000 0.972 38 D HN 0.763 nan 8.370 nan 0.000 0.482 39 A N -1.056 121.915 122.820 0.252 0.000 2.490 39 A HA 0.558 4.879 4.320 0.001 0.000 0.292 39 A C -1.989 175.757 177.584 0.271 0.000 1.047 39 A CA -0.705 51.447 52.037 0.191 0.000 0.632 39 A CB 0.954 19.962 19.000 0.013 0.000 1.323 39 A HN -0.095 nan 8.150 nan 0.000 0.448 40 V N 1.649 121.676 119.914 0.187 0.000 2.655 40 V HA 0.458 4.578 4.120 0.001 0.000 0.301 40 V C -1.654 174.447 176.094 0.013 0.000 1.082 40 V CA -0.630 61.752 62.300 0.136 0.000 0.899 40 V CB 1.900 33.759 31.823 0.060 0.000 1.014 40 V HN 0.845 nan 8.190 nan 0.000 0.429 41 D N 3.022 123.441 120.400 0.031 0.000 2.177 41 D HA 0.648 5.289 4.640 0.001 0.000 0.247 41 D C -0.525 175.671 176.300 -0.173 0.000 1.063 41 D CA -0.033 53.866 54.000 -0.169 0.000 0.867 41 D CB 2.259 43.023 40.800 -0.060 0.000 1.168 41 D HN 0.281 nan 8.370 nan 0.000 0.445 42 V N 1.512 121.312 119.914 -0.191 0.000 2.531 42 V HA 0.519 4.639 4.120 0.001 0.000 0.301 42 V C 0.181 176.342 176.094 0.111 0.000 1.034 42 V CA -0.831 61.468 62.300 -0.003 0.000 0.865 42 V CB 1.850 33.750 31.823 0.128 0.000 0.995 42 V HN 0.659 nan 8.190 nan 0.000 0.424 43 T N 4.020 118.641 114.554 0.112 0.000 2.797 43 T HA 0.864 5.215 4.350 0.001 0.000 0.279 43 T C -0.930 173.900 174.700 0.217 0.000 0.991 43 T CA -0.410 61.740 62.100 0.084 0.000 0.979 43 T CB 1.019 69.861 68.868 -0.043 0.000 0.943 43 T HN 0.817 nan 8.240 nan 0.000 0.444 44 F N -0.021 119.938 119.950 0.016 0.000 2.693 44 F HA 0.709 5.236 4.527 0.001 0.000 0.309 44 F C -0.557 175.276 175.800 0.055 0.000 1.129 44 F CA -1.097 56.932 58.000 0.048 0.000 0.948 44 F CB 0.970 40.015 39.000 0.075 0.000 1.315 44 F HN 0.642 nan 8.300 nan 0.000 0.447 45 T N -1.344 113.324 114.554 0.190 0.000 2.767 45 T HA 0.697 5.048 4.350 0.001 0.000 0.284 45 T C -0.941 173.894 174.700 0.225 0.000 0.973 45 T CA -0.053 62.109 62.100 0.103 0.000 0.996 45 T CB 0.430 69.373 68.868 0.126 0.000 0.927 45 T HN 1.583 nan 8.240 nan 0.000 0.456 46 Y N 1.417 121.801 120.300 0.139 0.000 2.326 46 Y HA 0.551 5.102 4.550 0.001 0.000 0.329 46 Y C 0.097 176.101 175.900 0.175 0.000 0.973 46 Y CA -2.833 55.381 58.100 0.190 0.000 1.162 46 Y CB 0.210 38.921 38.460 0.417 0.000 1.147 46 Y HN 0.970 nan 8.280 nan 0.000 0.456 47 Y N 2.823 123.130 120.300 0.012 0.000 3.001 47 Y HA -0.116 4.434 4.550 0.001 0.000 0.199 47 Y C 1.644 177.504 175.900 -0.067 0.000 1.320 47 Y CA 1.633 59.703 58.100 -0.049 0.000 0.974 47 Y CB -1.215 37.236 38.460 -0.016 0.000 1.291 47 Y HN 2.223 nan 8.280 nan 0.000 0.465 48 G N -1.402 107.380 108.800 -0.030 0.000 2.498 48 G HA2 -0.343 3.617 3.960 0.001 0.000 0.229 48 G HA3 -0.343 3.617 3.960 0.001 0.000 0.229 48 G C 0.508 175.397 174.900 -0.017 0.000 1.156 48 G CA 0.257 45.336 45.100 -0.035 0.000 0.680 48 G HN 0.326 nan 8.290 nan 0.000 0.512 49 K N 2.224 122.627 120.400 0.006 0.000 2.298 49 K HA 0.454 4.775 4.320 0.001 0.000 0.280 49 K C 0.297 176.848 176.600 -0.081 0.000 1.032 49 K CA 0.625 56.895 56.287 -0.028 0.000 0.958 49 K CB 1.132 33.622 32.500 -0.015 0.000 0.978 49 K HN 0.500 nan 8.250 nan 0.000 0.472 50 T N 1.741 116.230 114.554 -0.109 0.000 2.753 50 T HA 0.291 4.641 4.350 0.001 0.000 0.297 50 T C -0.216 174.324 174.700 -0.266 0.000 0.981 50 T CA -0.744 61.249 62.100 -0.177 0.000 0.956 50 T CB 0.674 69.483 68.868 -0.098 0.000 0.936 50 T HN 0.325 nan 8.240 nan 0.000 0.463 51 E N 3.101 122.985 120.200 -0.528 0.000 2.222 51 E HA 0.484 4.834 4.350 0.001 0.000 0.267 51 E C -0.547 175.753 176.600 -0.500 0.000 0.963 51 E CA -0.889 55.197 56.400 -0.523 0.000 0.837 51 E CB 2.060 31.372 29.700 -0.646 0.000 1.183 51 E HN 0.657 nan 8.360 nan 0.000 0.403 52 T N 2.034 116.427 114.554 -0.267 0.000 2.812 52 T HA 0.420 4.771 4.350 0.001 0.000 0.282 52 T C -0.157 174.409 174.700 -0.223 0.000 0.990 52 T CA -0.833 61.132 62.100 -0.224 0.000 0.960 52 T CB 1.129 69.872 68.868 -0.209 0.000 0.948 52 T HN 0.069 nan 8.240 nan 0.000 0.438 53 R N 2.065 122.412 120.500 -0.256 0.000 2.604 53 R HA 0.411 4.751 4.340 0.001 0.000 0.287 53 R C -0.516 175.204 176.300 -0.966 0.000 0.970 53 R CA -0.747 55.081 56.100 -0.454 0.000 0.946 53 R CB 1.215 31.289 30.300 -0.377 0.000 1.127 53 R HN 0.700 nan 8.270 nan 0.000 0.473 54 H N 3.140 121.788 119.070 -0.703 0.000 2.685 54 H HA 0.311 4.868 4.556 0.001 0.000 0.307 54 H C -0.513 174.475 175.328 -0.566 0.000 1.017 54 H CA -0.216 55.496 56.048 -0.560 0.000 1.237 54 H CB 0.699 30.280 29.762 -0.301 0.000 1.409 54 H HN 0.347 nan 8.280 nan 0.000 0.488 55 F N 0.641 120.455 119.950 -0.226 0.000 2.470 55 F HA 0.480 5.007 4.527 0.001 0.000 0.329 55 F C 1.352 176.987 175.800 -0.275 0.000 1.072 55 F CA -0.109 57.606 58.000 -0.476 0.000 0.989 55 F CB 1.788 40.136 39.000 -1.086 0.000 1.193 55 F HN 0.779 nan 8.300 nan 0.000 0.481 56 G N 0.853 109.658 108.800 0.009 0.000 2.525 56 G HA2 0.090 4.050 3.960 0.001 0.000 0.248 56 G HA3 0.090 4.050 3.960 0.001 0.000 0.248 56 G C -0.091 174.808 174.900 -0.002 0.000 1.238 56 G CA -0.538 44.601 45.100 0.066 0.000 0.926 56 G HN 1.195 nan 8.290 nan 0.000 0.574 57 G N -1.781 107.006 108.800 -0.022 0.000 2.705 57 G HA2 0.692 4.653 3.960 0.001 0.000 0.299 57 G HA3 0.692 4.653 3.960 0.001 0.000 0.299 57 G C 1.019 175.819 174.900 -0.167 0.000 1.315 57 G CA 1.011 46.048 45.100 -0.106 0.000 1.045 57 G HN 1.978 nan 8.290 nan 0.000 0.517 58 S N -1.337 114.253 115.700 -0.184 0.000 2.554 58 S HA 0.365 4.836 4.470 0.001 0.000 0.226 58 S C 1.094 175.595 174.600 -0.165 0.000 0.980 58 S CA 0.243 58.285 58.200 -0.264 0.000 0.939 58 S CB 0.203 63.272 63.200 -0.219 0.000 0.832 58 S HN 0.872 nan 8.310 nan 0.000 0.486 59 G N 0.426 109.203 108.800 -0.037 0.000 2.535 59 G HA2 0.578 4.538 3.960 0.001 0.000 0.282 59 G HA3 0.578 4.538 3.960 0.001 0.000 0.282 59 G C 0.528 175.525 174.900 0.161 0.000 1.350 59 G CA -0.118 45.029 45.100 0.079 0.000 1.039 59 G HN 1.331 nan 8.290 nan 0.000 0.509 60 G N -2.257 106.657 108.800 0.190 0.000 2.795 60 G HA2 0.130 4.090 3.960 0.001 0.000 0.664 60 G HA3 0.130 4.090 3.960 0.001 0.000 0.664 60 G C -0.189 174.848 174.900 0.228 0.000 1.381 60 G CA -0.094 45.136 45.100 0.216 0.000 0.853 60 G HN 1.088 nan 8.290 nan 0.000 0.545 61 T N 3.943 118.574 114.554 0.127 0.000 2.799 61 T HA 0.640 4.990 4.350 0.001 0.000 0.286 61 T C -1.948 172.581 174.700 -0.284 0.000 0.973 61 T CA -0.508 61.567 62.100 -0.042 0.000 1.035 61 T CB 1.901 70.707 68.868 -0.103 0.000 0.932 61 T HN 0.623 nan 8.240 nan 0.000 0.469 62 P HA 0.166 nan 4.420 nan 0.000 0.271 62 P C -0.907 175.865 177.300 -0.879 0.000 1.216 62 P CA -0.286 62.242 63.100 -0.952 0.000 0.776 62 P CB 0.571 31.731 31.700 -0.899 0.000 0.881 63 H N 1.041 119.734 119.070 -0.628 0.000 2.970 63 H HA 0.258 4.814 4.556 0.001 0.000 0.315 63 H C -0.377 174.646 175.328 -0.508 0.000 0.992 63 H CA -0.335 55.357 56.048 -0.592 0.000 1.363 63 H CB 1.647 30.738 29.762 -1.117 0.000 1.532 63 H HN 0.522 nan 8.280 nan 0.000 0.514 64 E N 4.177 124.235 120.200 -0.237 0.000 2.227 64 E HA 0.335 4.685 4.350 0.001 0.000 0.282 64 E C -0.513 175.971 176.600 -0.192 0.000 1.015 64 E CA -0.645 55.627 56.400 -0.213 0.000 0.823 64 E CB 0.905 30.503 29.700 -0.170 0.000 1.081 64 E HN 0.505 nan 8.360 nan 0.000 0.396 65 I N 5.335 125.735 120.570 -0.284 0.000 2.371 65 I HA 0.184 4.354 4.170 0.001 0.000 0.282 65 I C -0.701 175.254 176.117 -0.270 0.000 1.031 65 I CA -0.864 60.157 61.300 -0.465 0.000 1.180 65 I CB 1.356 38.944 38.000 -0.685 0.000 1.336 65 I HN 0.253 nan 8.210 nan 0.000 0.467 66 V N 7.293 127.112 119.914 -0.160 0.000 2.432 66 V HA 0.251 4.371 4.120 0.001 0.000 0.271 66 V C 0.416 176.479 176.094 -0.053 0.000 1.046 66 V CA -0.477 61.775 62.300 -0.079 0.000 0.945 66 V CB 1.210 33.013 31.823 -0.034 0.000 0.992 66 V HN 0.502 nan 8.190 nan 0.000 0.471 67 L N 4.615 125.811 121.223 -0.045 0.000 2.313 67 L HA 0.328 4.669 4.340 0.001 0.000 0.282 67 L C 0.423 177.279 176.870 -0.024 0.000 1.092 67 L CA -0.103 54.721 54.840 -0.027 0.000 0.831 67 L CB 1.029 43.079 42.059 -0.015 0.000 1.159 67 L HN 0.656 nan 8.230 nan 0.000 0.442 68 Q N 2.158 121.941 119.800 -0.029 0.000 2.407 68 Q HA 0.102 4.443 4.340 0.001 0.000 0.214 68 Q C -0.282 175.672 176.000 -0.075 0.000 1.043 68 Q CA -0.204 55.578 55.803 -0.036 0.000 0.983 68 Q CB 0.706 29.429 28.738 -0.025 0.000 1.211 68 Q HN 0.320 nan 8.270 nan 0.000 0.564 69 E N 0.572 120.736 120.200 -0.061 0.000 2.406 69 E HA 0.167 4.518 4.350 0.001 0.000 0.258 69 E C 0.220 176.734 176.600 -0.142 0.000 1.043 69 E CA 0.988 57.345 56.400 -0.072 0.000 0.929 69 E CB 0.061 29.742 29.700 -0.032 0.000 0.969 69 E HN 0.864 nan 8.360 nan 0.000 0.462 70 G N 3.778 112.426 108.800 -0.254 0.000 2.143 70 G HA2 -0.307 3.653 3.960 0.001 0.000 0.249 70 G HA3 -0.307 3.653 3.960 0.001 0.000 0.249 70 G C 0.194 174.634 174.900 -0.766 0.000 0.981 70 G CA 0.423 45.248 45.100 -0.460 0.000 0.665 70 G HN 0.519 nan 8.290 nan 0.000 0.528 71 E N -0.069 119.750 120.200 -0.634 0.000 2.175 71 E HA 0.666 5.016 4.350 0.001 0.000 0.278 71 E C -0.556 175.725 176.600 -0.532 0.000 0.969 71 E CA -0.906 55.213 56.400 -0.469 0.000 0.796 71 E CB 0.694 30.296 29.700 -0.164 0.000 1.104 71 E HN 0.368 nan 8.360 nan 0.000 0.395 72 Y N 2.348 122.669 120.300 0.035 0.000 2.536 72 Y HA 0.345 4.895 4.550 0.001 0.000 0.347 72 Y C -0.164 175.771 175.900 0.058 0.000 1.000 72 Y CA -1.345 56.772 58.100 0.028 0.000 1.051 72 Y CB 1.439 39.907 38.460 0.013 0.000 1.259 72 Y HN 0.339 nan 8.280 nan 0.000 0.468 73 L N 2.983 124.343 121.223 0.228 0.000 2.369 73 L HA 0.159 4.500 4.340 0.001 0.000 0.279 73 L C 0.711 177.699 176.870 0.197 0.000 1.108 73 L CA -0.285 54.673 54.840 0.197 0.000 0.852 73 L CB 0.491 42.642 42.059 0.154 0.000 1.169 73 L HN 0.694 nan 8.230 nan 0.000 0.452 74 V N -0.283 119.748 119.914 0.195 0.000 3.380 74 V HA 0.623 4.743 4.120 0.001 0.000 0.307 74 V C 0.444 176.620 176.094 0.137 0.000 1.434 74 V CA 0.164 62.555 62.300 0.151 0.000 1.075 74 V CB 0.306 32.206 31.823 0.129 0.000 0.954 74 V HN 0.709 nan 8.190 nan 0.000 0.444 75 G N 0.342 109.250 108.800 0.180 0.000 2.733 75 G HA2 0.620 4.581 3.960 0.001 0.000 0.297 75 G HA3 0.620 4.581 3.960 0.001 0.000 0.297 75 G C -1.684 173.304 174.900 0.148 0.000 1.452 75 G CA -0.551 44.624 45.100 0.124 0.000 0.940 75 G HN 0.277 nan 8.290 nan 0.000 0.547 76 M N 1.094 120.694 119.600 -0.001 0.000 2.378 76 M HA 0.766 5.247 4.480 0.001 0.000 0.289 76 M C -0.625 175.446 176.300 -0.381 0.000 1.136 76 M CA -0.637 54.533 55.300 -0.217 0.000 0.917 76 M CB 1.922 34.468 32.600 -0.089 0.000 1.669 76 M HN 0.964 nan 8.290 nan 0.000 0.461 77 K N 2.198 122.254 120.400 -0.573 0.000 2.533 77 K HA 0.989 5.309 4.320 0.001 0.000 0.272 77 K C -0.768 175.227 176.600 -1.010 0.000 0.985 77 K CA -0.240 55.540 56.287 -0.846 0.000 0.876 77 K CB 1.816 33.985 32.500 -0.553 0.000 1.452 77 K HN 1.166 nan 8.250 nan 0.000 0.439 78 G N -0.395 107.530 108.800 -1.460 0.000 2.435 78 G HA2 0.564 4.525 3.960 0.001 0.000 0.296 78 G HA3 0.564 4.525 3.960 0.001 0.000 0.296 78 G C -1.743 172.805 174.900 -0.585 0.000 1.240 78 G CA -0.342 44.257 45.100 -0.834 0.000 0.872 78 G HN 0.667 nan 8.290 nan 0.000 0.480 79 E N -0.699 119.462 120.200 -0.064 0.000 2.321 79 E HA 0.505 4.855 4.350 0.001 0.000 0.278 79 E C -1.597 175.148 176.600 0.241 0.000 0.902 79 E CA -0.654 55.765 56.400 0.032 0.000 0.758 79 E CB 2.591 32.232 29.700 -0.098 0.000 1.213 79 E HN 0.547 nan 8.360 nan 0.000 0.426 80 F N -0.026 120.052 119.950 0.213 0.000 2.538 80 F HA 0.958 5.486 4.527 0.001 0.000 0.325 80 F C 0.200 176.062 175.800 0.103 0.000 1.066 80 F CA -0.654 57.438 58.000 0.153 0.000 0.946 80 F CB 1.886 40.975 39.000 0.148 0.000 1.199 80 F HN 0.498 nan 8.300 nan 0.000 0.473 81 G N 0.962 109.913 108.800 0.252 0.000 2.441 81 G HA2 0.146 4.106 3.960 0.001 0.000 0.294 81 G HA3 0.146 4.106 3.960 0.001 0.000 0.294 81 G C -2.203 172.801 174.900 0.174 0.000 1.393 81 G CA -1.280 43.907 45.100 0.146 0.000 0.796 81 G HN 0.912 nan 8.290 nan 0.000 0.494 82 N N -0.259 118.515 118.700 0.123 0.000 2.452 82 N HA 0.129 4.870 4.740 0.001 0.000 0.266 82 N C -1.378 174.215 175.510 0.138 0.000 1.175 82 N CA 0.008 53.127 53.050 0.115 0.000 0.945 82 N CB 0.624 39.142 38.487 0.052 0.000 1.063 82 N HN 0.439 nan 8.380 nan 0.000 0.472 83 Y N 5.481 125.801 120.300 0.034 0.000 2.712 83 Y HA 0.204 4.754 4.550 0.001 0.000 0.328 83 Y C -0.134 175.851 175.900 0.142 0.000 0.995 83 Y CA -0.503 57.620 58.100 0.040 0.000 1.283 83 Y CB -0.571 37.884 38.460 -0.008 0.000 1.092 83 Y HN 0.639 nan 8.280 nan 0.000 0.519 84 H N 3.955 122.876 119.070 -0.248 0.000 2.626 84 H HA -0.225 4.331 4.556 0.001 0.000 0.317 84 H C 1.300 176.577 175.328 -0.086 0.000 1.140 84 H CA 1.403 57.315 56.048 -0.228 0.000 1.134 84 H CB -1.200 28.318 29.762 -0.407 0.000 1.486 84 H HN 1.089 nan 8.280 nan 0.000 0.417 85 G N -1.626 107.196 108.800 0.037 0.000 2.284 85 G HA2 -0.223 3.737 3.960 0.001 0.000 0.201 85 G HA3 -0.223 3.737 3.960 0.001 0.000 0.201 85 G C 0.010 174.972 174.900 0.104 0.000 0.998 85 G CA -0.074 45.066 45.100 0.067 0.000 0.651 85 G HN 0.538 nan 8.290 nan 0.000 0.489 86 V N 0.875 120.881 119.914 0.154 0.000 2.588 86 V HA 0.713 4.833 4.120 0.001 0.000 0.304 86 V C 0.422 176.642 176.094 0.209 0.000 1.042 86 V CA -1.100 61.317 62.300 0.195 0.000 0.877 86 V CB 2.012 34.004 31.823 0.282 0.000 0.996 86 V HN 0.345 nan 8.190 nan 0.000 0.425 87 V N 5.615 125.636 119.914 0.178 0.000 2.338 87 V HA 0.368 4.488 4.120 0.001 0.000 0.255 87 V C 0.280 176.495 176.094 0.203 0.000 1.082 87 V CA -0.019 62.399 62.300 0.196 0.000 0.951 87 V CB 0.645 32.573 31.823 0.175 0.000 1.102 87 V HN 0.807 nan 8.190 nan 0.000 0.489 88 V N 3.047 123.100 119.914 0.232 0.000 3.046 88 V HA 0.653 4.774 4.120 0.001 0.000 0.316 88 V C -0.046 176.186 176.094 0.230 0.000 1.104 88 V CA -1.049 61.381 62.300 0.218 0.000 1.006 88 V CB 2.083 34.043 31.823 0.229 0.000 1.058 88 V HN 0.251 nan 8.190 nan 0.000 0.440 89 V N 2.686 122.734 119.914 0.224 0.000 2.425 89 V HA 0.319 4.440 4.120 0.001 0.000 0.276 89 V C 1.544 177.725 176.094 0.146 0.000 1.017 89 V CA 1.280 63.737 62.300 0.261 0.000 1.062 89 V CB 0.206 32.194 31.823 0.277 0.000 0.997 89 V HN 1.217 nan 8.190 nan 0.000 0.476 90 G N 5.085 113.955 108.800 0.118 0.000 2.744 90 G HA2 0.127 4.087 3.960 0.001 0.000 0.211 90 G HA3 0.127 4.087 3.960 0.001 0.000 0.211 90 G C 0.519 175.416 174.900 -0.005 0.000 1.146 90 G CA -0.012 45.086 45.100 -0.004 0.000 0.787 90 G HN 0.571 nan 8.290 nan 0.000 0.534 91 K N -0.309 120.111 120.400 0.034 0.000 2.523 91 K HA 0.586 4.907 4.320 0.001 0.000 0.257 91 K C -1.995 174.604 176.600 -0.002 0.000 0.932 91 K CA -0.630 55.652 56.287 -0.008 0.000 0.812 91 K CB 2.711 35.165 32.500 -0.077 0.000 1.326 91 K HN -0.043 nan 8.250 nan 0.000 0.433 92 L N 1.492 122.710 121.223 -0.009 0.000 2.493 92 L HA 0.708 5.049 4.340 0.001 0.000 0.265 92 L C -1.261 175.551 176.870 -0.097 0.000 0.954 92 L CA -0.198 54.618 54.840 -0.040 0.000 0.844 92 L CB 2.054 44.185 42.059 0.119 0.000 1.302 92 L HN 0.868 nan 8.230 nan 0.000 0.405 93 G N 2.849 111.459 108.800 -0.316 0.000 2.659 93 G HA2 0.717 4.677 3.960 0.001 0.000 0.296 93 G HA3 0.717 4.677 3.960 0.001 0.000 0.296 93 G C -2.098 172.542 174.900 -0.433 0.000 1.369 93 G CA -0.371 44.565 45.100 -0.275 0.000 0.937 93 G HN 0.356 nan 8.290 nan 0.000 0.485 94 F N 0.457 120.476 119.950 0.116 0.000 2.588 94 F HA 0.714 5.241 4.527 0.001 0.000 0.314 94 F C 0.554 176.460 175.800 0.175 0.000 1.069 94 F CA -0.704 57.391 58.000 0.157 0.000 0.931 94 F CB 2.960 42.089 39.000 0.215 0.000 1.260 94 F HN 0.579 nan 8.300 nan 0.000 0.465 95 S N -0.338 115.562 115.700 0.335 0.000 2.542 95 S HA 0.857 5.327 4.470 0.001 0.000 0.293 95 S C -0.556 174.201 174.600 0.261 0.000 1.089 95 S CA -0.602 57.751 58.200 0.255 0.000 0.961 95 S CB 1.842 65.107 63.200 0.108 0.000 1.062 95 S HN 0.762 nan 8.310 nan 0.000 0.483 96 T N -1.029 113.667 114.554 0.237 0.000 2.870 96 T HA 0.433 4.784 4.350 0.001 0.000 0.277 96 T C 0.906 175.678 174.700 0.120 0.000 1.000 96 T CA -0.594 61.621 62.100 0.191 0.000 0.982 96 T CB 0.588 69.584 68.868 0.213 0.000 1.249 96 T HN 0.648 nan 8.240 nan 0.000 0.589 97 N N 0.162 118.919 118.700 0.094 0.000 2.550 97 N HA -0.038 4.702 4.740 0.001 0.000 0.186 97 N C 0.974 176.501 175.510 0.029 0.000 1.110 97 N CA 0.464 53.550 53.050 0.060 0.000 0.912 97 N CB -0.149 38.375 38.487 0.061 0.000 0.968 97 N HN 0.421 nan 8.380 nan 0.000 0.448 98 K N -0.028 120.392 120.400 0.033 0.000 2.273 98 K HA 0.203 4.524 4.320 0.001 0.000 0.206 98 K C 0.443 177.038 176.600 -0.009 0.000 1.072 98 K CA 0.433 56.727 56.287 0.012 0.000 0.953 98 K CB 0.780 33.289 32.500 0.016 0.000 1.043 98 K HN 0.212 nan 8.250 nan 0.000 0.477 99 K N 0.295 120.691 120.400 -0.005 0.000 2.536 99 K HA 0.257 4.577 4.320 0.001 0.000 0.269 99 K C -1.304 175.214 176.600 -0.137 0.000 0.965 99 K CA -0.327 55.884 56.287 -0.127 0.000 0.860 99 K CB 2.340 34.680 32.500 -0.266 0.000 1.423 99 K HN -0.110 nan 8.250 nan 0.000 0.438 100 S N 1.154 116.724 115.700 -0.217 0.000 2.541 100 S HA 0.520 4.990 4.470 0.001 0.000 0.283 100 S C -1.528 172.880 174.600 -0.320 0.000 1.196 100 S CA -0.411 57.704 58.200 -0.143 0.000 1.062 100 S CB 0.263 63.395 63.200 -0.113 0.000 1.009 100 S HN 0.393 nan 8.310 nan 0.000 0.502 101 Y N 2.028 122.345 120.300 0.028 0.000 2.409 101 Y HA 0.618 5.169 4.550 0.000 0.000 0.343 101 Y C 0.954 176.700 175.900 -0.257 0.000 0.973 101 Y CA 0.366 58.484 58.100 0.030 0.000 1.064 101 Y CB 1.788 40.406 38.460 0.265 0.000 1.207 101 Y HN 1.066 nan 8.280 nan 0.000 0.452 102 G N 2.926 111.382 108.800 -0.573 0.000 2.542 102 G HA2 -0.178 3.783 3.960 0.001 0.000 0.235 102 G HA3 -0.178 3.783 3.960 0.001 0.000 0.235 102 G C -2.589 171.935 174.900 -0.627 0.000 1.286 102 G CA -0.880 43.432 45.100 -1.314 0.000 0.904 102 G HN 0.599 nan 8.290 nan 0.000 0.577 103 P HA 0.616 nan 4.420 nan 0.000 0.274 103 P C -0.890 176.012 177.300 -0.663 0.000 1.237 103 P CA -0.114 62.645 63.100 -0.568 0.000 0.793 103 P CB 0.376 31.882 31.700 -0.324 0.000 0.977 104 F N 0.107 119.999 119.950 -0.096 0.000 2.443 104 F HA 0.652 5.179 4.527 0.001 0.000 0.335 104 F C 1.113 176.881 175.800 -0.053 0.000 1.104 104 F CA 0.074 58.008 58.000 -0.109 0.000 1.013 104 F CB 1.941 40.877 39.000 -0.106 0.000 1.136 104 F HN 0.708 nan 8.300 nan 0.000 0.470 105 G N 2.369 111.243 108.800 0.124 0.000 2.576 105 G HA2 -0.129 3.832 3.960 0.001 0.000 0.686 105 G HA3 -0.129 3.832 3.960 0.001 0.000 0.686 105 G C -0.858 174.039 174.900 -0.006 0.000 1.242 105 G CA -1.000 44.126 45.100 0.044 0.000 0.819 105 G HN 0.581 nan 8.290 nan 0.000 0.655 106 N N -0.565 118.118 118.700 -0.028 0.000 2.197 106 N HA 0.192 4.933 4.740 0.001 0.000 0.228 106 N C 0.019 175.514 175.510 -0.025 0.000 1.212 106 N CA 0.348 53.385 53.050 -0.022 0.000 0.883 106 N CB 1.231 39.719 38.487 0.002 0.000 1.107 106 N HN 0.538 nan 8.380 nan 0.000 0.519 107 T N 0.361 114.887 114.554 -0.047 0.000 2.756 107 T HA 0.455 4.805 4.350 0.001 0.000 0.290 107 T C 0.702 175.387 174.700 -0.026 0.000 0.985 107 T CA -0.605 61.482 62.100 -0.022 0.000 0.955 107 T CB 1.618 70.470 68.868 -0.027 0.000 0.930 107 T HN 0.096 nan 8.240 nan 0.000 0.451 108 G N 1.595 110.380 108.800 -0.026 0.000 2.527 108 G HA2 0.614 4.574 3.960 0.001 0.000 0.248 108 G HA3 0.614 4.574 3.960 0.001 0.000 0.248 108 G C 0.212 175.082 174.900 -0.051 0.000 1.231 108 G CA -0.015 45.057 45.100 -0.047 0.000 0.838 108 G HN 0.985 nan 8.290 nan 0.000 0.570 109 G N -0.999 107.747 108.800 -0.091 0.000 2.435 109 G HA2 0.450 4.411 3.960 0.001 0.000 0.296 109 G HA3 0.450 4.411 3.960 0.001 0.000 0.296 109 G C -0.662 174.097 174.900 -0.233 0.000 1.240 109 G CA -0.411 44.608 45.100 -0.136 0.000 0.872 109 G HN 0.685 nan 8.290 nan 0.000 0.480 110 T N 3.690 117.984 114.554 -0.434 0.000 2.769 110 T HA 0.442 4.793 4.350 0.001 0.000 0.293 110 T C -2.156 172.262 174.700 -0.470 0.000 0.931 110 T CA -0.254 61.534 62.100 -0.521 0.000 1.139 110 T CB 1.124 69.529 68.868 -0.772 0.000 0.881 110 T HN 0.365 nan 8.240 nan 0.000 0.532 111 P HA 0.328 nan 4.420 nan 0.000 0.275 111 P C -0.801 176.497 177.300 -0.004 0.000 1.228 111 P CA -0.457 62.548 63.100 -0.158 0.000 0.786 111 P CB 0.474 32.080 31.700 -0.157 0.000 0.927 112 F N -0.964 118.880 119.950 -0.177 0.000 2.613 112 F HA 0.792 5.320 4.527 0.001 0.000 0.314 112 F C -1.039 174.540 175.800 -0.368 0.000 1.075 112 F CA -1.076 56.766 58.000 -0.262 0.000 0.945 112 F CB 1.785 40.489 39.000 -0.493 0.000 1.310 112 F HN 0.396 nan 8.300 nan 0.000 0.467 113 S N 2.150 117.648 115.700 -0.337 0.000 2.543 113 S HA 0.659 5.130 4.470 0.001 0.000 0.271 113 S C -1.909 172.568 174.600 -0.205 0.000 1.148 113 S CA -0.669 57.316 58.200 -0.358 0.000 0.914 113 S CB 1.658 64.719 63.200 -0.231 0.000 1.096 113 S HN 1.156 nan 8.310 nan 0.000 0.471 114 L N 3.269 124.371 121.223 -0.201 0.000 2.457 114 L HA 0.565 4.906 4.340 0.001 0.000 0.252 114 L C -2.751 174.113 176.870 -0.011 0.000 1.132 114 L CA -1.557 53.256 54.840 -0.045 0.000 0.938 114 L CB 1.266 43.329 42.059 0.006 0.000 1.246 114 L HN 0.517 nan 8.230 nan 0.000 0.476 115 P HA 0.325 nan 4.420 nan 0.000 0.285 115 P C -0.731 176.594 177.300 0.042 0.000 1.259 115 P CA 0.013 63.120 63.100 0.013 0.000 0.794 115 P CB 1.275 32.975 31.700 -0.001 0.000 0.940 116 I N 2.411 123.012 120.570 0.052 0.000 2.359 116 I HA 0.291 4.461 4.170 0.001 0.000 0.284 116 I C 1.324 177.470 176.117 0.048 0.000 1.018 116 I CA -0.568 60.767 61.300 0.058 0.000 1.173 116 I CB 1.564 39.607 38.000 0.072 0.000 1.326 116 I HN 0.327 nan 8.210 nan 0.000 0.462 117 A N 5.121 127.965 122.820 0.039 0.000 2.021 117 A HA 0.532 4.853 4.320 0.001 0.000 0.216 117 A C 1.088 178.691 177.584 0.032 0.000 1.163 117 A CA 0.885 52.941 52.037 0.032 0.000 0.676 117 A CB 0.141 19.157 19.000 0.026 0.000 0.818 117 A HN 0.698 nan 8.150 nan 0.000 0.453 118 A N -1.376 121.462 122.820 0.030 0.000 2.402 118 A HA 0.649 4.970 4.320 0.001 0.000 0.291 118 A C 0.191 177.786 177.584 0.019 0.000 1.051 118 A CA 0.147 52.198 52.037 0.023 0.000 0.716 118 A CB 0.376 19.386 19.000 0.017 0.000 1.223 118 A HN 2.056 nan 8.150 nan 0.000 0.425 119 G N 1.331 110.137 108.800 0.010 0.000 2.384 119 G HA2 0.476 4.437 3.960 0.001 0.000 0.668 119 G HA3 0.476 4.437 3.960 0.001 0.000 0.668 119 G C -0.879 174.021 174.900 -0.000 0.000 1.280 119 G CA -0.136 44.960 45.100 -0.008 0.000 0.992 119 G HN 1.788 nan 8.290 nan 0.000 0.512 120 K N -1.691 118.698 120.400 -0.019 0.000 2.548 120 K HA 0.775 5.096 4.320 0.001 0.000 0.282 120 K C -0.949 175.653 176.600 0.003 0.000 1.006 120 K CA -1.194 55.093 56.287 -0.000 0.000 0.892 120 K CB 1.643 34.102 32.500 -0.068 0.000 1.499 120 K HN 0.569 nan 8.250 nan 0.000 0.433 121 I N 2.270 122.855 120.570 0.024 0.000 2.371 121 I HA 0.054 4.224 4.170 0.001 0.000 0.290 121 I C 0.647 176.722 176.117 -0.070 0.000 1.028 121 I CA -0.127 61.160 61.300 -0.023 0.000 1.345 121 I CB 1.589 39.577 38.000 -0.021 0.000 1.407 121 I HN 0.938 nan 8.210 nan 0.000 0.501 122 S N 3.081 118.732 115.700 -0.081 0.000 2.578 122 S HA 0.530 5.000 4.470 0.001 0.000 0.228 122 S C 0.399 174.902 174.600 -0.161 0.000 1.022 122 S CA -0.001 58.141 58.200 -0.098 0.000 0.967 122 S CB 0.743 63.896 63.200 -0.078 0.000 0.914 122 S HN 0.834 nan 8.310 nan 0.000 0.515 123 G N 0.045 108.723 108.800 -0.203 0.000 2.441 123 G HA2 0.539 4.500 3.960 0.001 0.000 0.294 123 G HA3 0.539 4.500 3.960 0.001 0.000 0.294 123 G C -2.097 172.710 174.900 -0.155 0.000 1.393 123 G CA -0.829 44.164 45.100 -0.177 0.000 0.796 123 G HN 0.138 nan 8.290 nan 0.000 0.494 124 F N -0.318 119.849 119.950 0.363 0.000 2.599 124 F HA 0.843 5.371 4.527 0.001 0.000 0.311 124 F C -0.049 176.020 175.800 0.449 0.000 1.076 124 F CA -0.681 57.556 58.000 0.395 0.000 0.937 124 F CB 2.500 41.703 39.000 0.338 0.000 1.282 124 F HN 0.663 nan 8.300 nan 0.000 0.460 125 F N -0.603 119.475 119.950 0.214 0.000 2.715 125 F HA 1.013 5.541 4.527 0.001 0.000 0.318 125 F C -0.208 175.140 175.800 -0.753 0.000 1.141 125 F CA -0.895 56.932 58.000 -0.288 0.000 0.950 125 F CB 1.678 40.543 39.000 -0.225 0.000 1.374 125 F HN 0.809 nan 8.300 nan 0.000 0.477 126 G N 0.788 108.706 108.800 -1.470 0.000 2.398 126 G HA2 0.446 4.407 3.960 0.001 0.000 0.251 126 G HA3 0.446 4.407 3.960 0.001 0.000 0.251 126 G C -2.113 172.168 174.900 -1.031 0.000 1.277 126 G CA -1.285 43.090 45.100 -1.208 0.000 0.927 126 G HN 0.791 nan 8.290 nan 0.000 0.477 127 R N -0.697 119.568 120.500 -0.391 0.000 2.628 127 R HA 0.650 4.991 4.340 0.001 0.000 0.288 127 R C -0.501 175.999 176.300 0.333 0.000 0.980 127 R CA -0.359 55.747 56.100 0.010 0.000 0.891 127 R CB 2.359 32.649 30.300 -0.017 0.000 1.188 127 R HN 1.016 nan 8.270 nan 0.000 0.450 128 G N -0.020 109.012 108.800 0.386 0.000 2.620 128 G HA2 0.633 4.594 3.960 0.001 0.000 0.301 128 G HA3 0.633 4.594 3.960 0.001 0.000 0.301 128 G C -0.728 174.278 174.900 0.176 0.000 1.347 128 G CA -0.347 44.934 45.100 0.301 0.000 0.971 128 G HN 0.654 nan 8.290 nan 0.000 0.488 129 G N -0.306 108.562 108.800 0.113 0.000 3.420 129 G HA2 0.313 4.273 3.960 0.001 0.000 0.183 129 G HA3 0.313 4.273 3.960 0.001 0.000 0.183 129 G C 0.440 175.297 174.900 -0.073 0.000 1.315 129 G CA 0.690 45.810 45.100 0.034 0.000 0.958 129 G HN 0.483 nan 8.290 nan 0.000 0.745 130 D N -0.541 119.739 120.400 -0.202 0.000 2.178 130 D HA 0.095 4.736 4.640 0.001 0.000 0.201 130 D C 0.159 176.012 176.300 -0.745 0.000 0.980 130 D CA 0.817 54.483 54.000 -0.556 0.000 0.842 130 D CB 0.091 40.414 40.800 -0.795 0.000 0.948 130 D HN 0.145 nan 8.370 nan 0.000 0.472 131 F N -0.869 119.143 119.950 0.104 0.000 2.790 131 F HA 0.361 4.888 4.527 0.000 0.000 0.337 131 F C 0.290 176.166 175.800 0.127 0.000 1.163 131 F CA -1.296 56.767 58.000 0.106 0.000 0.997 131 F CB 0.932 40.000 39.000 0.114 0.000 1.437 131 F HN -0.395 nan 8.300 nan 0.000 0.512 132 I N 2.072 122.856 120.570 0.355 0.000 2.357 132 I HA -0.002 4.169 4.170 0.001 0.000 0.300 132 I C 0.149 176.424 176.117 0.263 0.000 1.159 132 I CA 0.370 61.845 61.300 0.292 0.000 1.339 132 I CB -0.257 37.907 38.000 0.273 0.000 1.458 132 I HN 0.652 nan 8.210 nan 0.000 0.577 133 D N 4.878 125.422 120.400 0.239 0.000 2.117 133 D HA 0.004 4.645 4.640 0.001 0.000 0.197 133 D C 0.714 177.064 176.300 0.084 0.000 0.987 133 D CA 1.183 55.285 54.000 0.169 0.000 0.829 133 D CB 0.304 41.184 40.800 0.133 0.000 0.961 133 D HN 0.639 nan 8.370 nan 0.000 0.460 134 A N -0.544 122.315 122.820 0.066 0.000 2.589 134 A HA 0.639 4.959 4.320 0.001 0.000 0.296 134 A C -1.673 175.880 177.584 -0.051 0.000 1.062 134 A CA -0.594 51.404 52.037 -0.064 0.000 0.686 134 A CB 1.141 20.030 19.000 -0.184 0.000 1.282 134 A HN 0.100 nan 8.150 nan 0.000 0.404 135 I N 0.815 121.338 120.570 -0.080 0.000 2.769 135 I HA 0.798 4.968 4.170 0.001 0.000 0.298 135 I C 0.103 176.105 176.117 -0.192 0.000 1.128 135 I CA -0.249 61.030 61.300 -0.035 0.000 1.031 135 I CB 2.328 40.479 38.000 0.252 0.000 1.235 135 I HN 1.038 nan 8.210 nan 0.000 0.423 136 G N 4.660 113.157 108.800 -0.506 0.000 2.708 136 G HA2 0.684 4.644 3.960 0.001 0.000 0.289 136 G HA3 0.684 4.644 3.960 0.001 0.000 0.289 136 G C -2.219 172.420 174.900 -0.434 0.000 1.416 136 G CA -0.527 44.057 45.100 -0.860 0.000 0.829 136 G HN 0.514 nan 8.290 nan 0.000 0.480 137 V N -0.308 119.568 119.914 -0.063 0.000 2.932 137 V HA 0.564 4.685 4.120 0.001 0.000 0.307 137 V C -1.581 174.604 176.094 0.151 0.000 1.147 137 V CA -0.881 61.465 62.300 0.076 0.000 0.951 137 V CB 1.976 33.865 31.823 0.110 0.000 1.031 137 V HN 0.678 nan 8.190 nan 0.000 0.426 138 Y N 5.304 125.622 120.300 0.030 0.000 2.304 138 Y HA 0.630 5.181 4.550 0.001 0.000 0.328 138 Y C 0.282 176.163 175.900 -0.032 0.000 1.123 138 Y CA -0.162 57.942 58.100 0.008 0.000 1.218 138 Y CB 1.257 39.694 38.460 -0.038 0.000 1.207 138 Y HN 0.396 nan 8.280 nan 0.000 0.495 139 L N 3.867 125.165 121.223 0.126 0.000 2.342 139 L HA 0.638 4.978 4.340 0.001 0.000 0.271 139 L C -0.635 176.262 176.870 0.045 0.000 1.008 139 L CA -0.870 54.010 54.840 0.066 0.000 0.818 139 L CB 2.113 44.204 42.059 0.054 0.000 1.296 139 L HN 0.677 nan 8.230 nan 0.000 0.427 140 E N 1.582 121.784 120.200 0.002 0.000 2.433 140 E HA 0.602 4.953 4.350 0.001 0.000 0.278 140 E C -2.895 173.674 176.600 -0.052 0.000 0.976 140 E CA -2.027 54.358 56.400 -0.024 0.000 0.793 140 E CB 1.901 31.573 29.700 -0.046 0.000 1.311 140 E HN 0.160 nan 8.360 nan 0.000 0.460 141 P HA 0.000 nan 4.420 nan 0.000 0.216 141 P CA 0.000 63.063 63.100 -0.061 0.000 0.800 141 P CB 0.000 31.672 31.700 -0.047 0.000 0.726