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 3d5a_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.327 176.600 -0.455 0.000 1.382 2 E CA 0.000 56.253 56.400 -0.244 0.000 0.976 2 E CB 0.000 29.657 29.700 -0.071 0.000 0.812 3 Q N -0.316 119.327 119.800 -0.262 0.000 2.414 3 Q HA 0.309 4.649 4.340 0.000 0.000 0.206 3 Q C -1.059 174.744 176.000 -0.328 0.000 1.058 3 Q CA 0.025 55.781 55.803 -0.079 0.000 1.025 3 Q CB 0.505 29.330 28.738 0.144 0.000 1.196 3 Q HN 0.231 nan 8.270 nan 0.000 0.586 4 Y N 0.224 120.512 120.300 -0.020 0.000 2.363 4 Y HA 0.276 4.826 4.550 0.000 0.000 0.325 4 Y C -1.149 174.807 175.900 0.093 0.000 0.984 4 Y CA -0.793 57.325 58.100 0.031 0.000 1.248 4 Y CB 0.661 39.079 38.460 -0.071 0.000 1.116 4 Y HN 0.464 nan 8.280 nan 0.000 0.470 5 Y N 1.977 122.351 120.300 0.123 0.000 2.387 5 Y HA 0.856 5.406 4.550 0.000 0.000 0.336 5 Y C 0.115 175.996 175.900 -0.032 0.000 1.067 5 Y CA -0.634 57.455 58.100 -0.019 0.000 1.114 5 Y CB 1.623 40.046 38.460 -0.061 0.000 1.208 5 Y HN 0.675 nan 8.280 nan 0.000 0.458 6 G N 1.750 109.984 108.800 -0.943 0.000 2.725 6 G HA2 0.540 4.500 3.960 0.000 0.000 0.288 6 G HA3 0.540 4.500 3.960 0.000 0.000 0.288 6 G C -1.697 172.697 174.900 -0.844 0.000 1.399 6 G CA -0.996 43.741 45.100 -0.605 0.000 0.859 6 G HN 0.507 nan 8.290 nan 0.000 0.479 7 T N -0.085 114.261 114.554 -0.347 0.000 2.847 7 T HA 0.649 4.999 4.350 0.000 0.000 0.291 7 T C 0.035 174.654 174.700 -0.135 0.000 0.998 7 T CA -0.257 61.717 62.100 -0.211 0.000 0.967 7 T CB 1.488 70.338 68.868 -0.030 0.000 0.954 7 T HN 0.905 nan 8.240 nan 0.000 0.441 8 G N 2.372 111.094 108.800 -0.130 0.000 2.478 8 G HA2 0.715 4.675 3.960 0.000 0.000 0.317 8 G HA3 0.715 4.675 3.960 0.000 0.000 0.317 8 G C -1.002 173.869 174.900 -0.048 0.000 1.259 8 G CA -0.641 44.409 45.100 -0.083 0.000 0.933 8 G HN 0.622 nan 8.290 nan 0.000 0.478 9 R N 1.254 121.735 120.500 -0.032 0.000 2.651 9 R HA 0.730 5.070 4.340 0.000 0.000 0.278 9 R C -1.444 174.848 176.300 -0.013 0.000 1.010 9 R CA -0.908 55.184 56.100 -0.015 0.000 0.896 9 R CB 1.925 32.221 30.300 -0.006 0.000 1.211 9 R HN 0.503 nan 8.270 nan 0.000 0.456 10 R N 2.981 123.478 120.500 -0.005 0.000 3.070 10 R HA 0.090 4.430 4.340 0.000 0.000 0.249 10 R C -1.444 174.859 176.300 0.005 0.000 1.124 10 R CA -0.410 55.687 56.100 -0.005 0.000 1.111 10 R CB 0.796 31.088 30.300 -0.014 0.000 1.268 10 R HN 0.849 nan 8.270 nan 0.000 0.466 11 K N 3.052 123.455 120.400 0.005 0.000 3.150 11 K HA -0.200 4.120 4.320 0.000 0.000 0.267 11 K C -0.511 176.098 176.600 0.015 0.000 1.028 11 K CA 1.305 57.598 56.287 0.010 0.000 0.753 11 K CB -0.812 31.695 32.500 0.013 0.000 1.288 11 K HN 0.893 nan 8.250 nan 0.000 0.473 12 E N -3.037 117.170 120.200 0.013 0.000 2.660 12 E HA -0.286 4.064 4.350 0.000 0.000 0.260 12 E C -0.292 176.320 176.600 0.019 0.000 1.122 12 E CA 0.796 57.205 56.400 0.015 0.000 0.755 12 E CB -0.787 28.923 29.700 0.016 0.000 1.345 12 E HN 0.576 nan 8.360 nan 0.000 0.421 13 A N 1.021 123.853 122.820 0.020 0.000 2.736 13 A HA 0.459 4.779 4.320 0.000 0.000 0.335 13 A C 0.414 178.010 177.584 0.020 0.000 1.446 13 A CA -0.495 51.559 52.037 0.027 0.000 1.028 13 A CB 0.387 19.410 19.000 0.038 0.000 1.154 13 A HN 0.077 nan 8.150 nan 0.000 0.507 14 V N 0.678 120.603 119.914 0.018 0.000 3.096 14 V HA 0.498 4.618 4.120 0.000 0.000 0.306 14 V C 0.767 176.863 176.094 0.004 0.000 1.088 14 V CA 0.595 62.902 62.300 0.012 0.000 1.129 14 V CB 1.116 32.952 31.823 0.020 0.000 1.014 14 V HN 1.200 nan 8.190 nan 0.000 0.486 15 A N 3.605 126.415 122.820 -0.018 0.000 2.541 15 A HA 0.546 4.866 4.320 0.000 0.000 0.285 15 A C -0.386 177.132 177.584 -0.110 0.000 1.058 15 A CA -0.836 51.173 52.037 -0.045 0.000 0.886 15 A CB 0.840 19.815 19.000 -0.042 0.000 1.411 15 A HN 0.780 nan 8.150 nan 0.000 0.403 16 R N 0.570 121.012 120.500 -0.096 0.000 2.582 16 R HA 0.559 4.899 4.340 0.000 0.000 0.271 16 R C -0.731 175.325 176.300 -0.407 0.000 1.078 16 R CA -0.426 55.550 56.100 -0.207 0.000 1.127 16 R CB 1.195 31.506 30.300 0.018 0.000 1.038 16 R HN 0.339 nan 8.270 nan 0.000 0.500 17 V N 3.892 123.325 119.914 -0.801 0.000 2.385 17 V HA 0.241 4.361 4.120 0.000 0.000 0.277 17 V C -1.123 174.698 176.094 -0.455 0.000 1.012 17 V CA -0.594 61.380 62.300 -0.544 0.000 0.832 17 V CB 0.588 32.135 31.823 -0.460 0.000 1.028 17 V HN 0.574 nan 8.190 nan 0.000 0.436 18 F N 4.756 124.788 119.950 0.137 0.000 2.303 18 F HA 0.495 5.022 4.527 0.000 0.000 0.368 18 F C 0.154 176.091 175.800 0.230 0.000 1.105 18 F CA -0.330 57.846 58.000 0.293 0.000 1.153 18 F CB 0.964 40.231 39.000 0.444 0.000 1.362 18 F HN 0.270 nan 8.300 nan 0.000 0.511 19 L N 5.219 126.625 121.223 0.305 0.000 2.289 19 L HA 0.595 4.935 4.340 0.000 0.000 0.285 19 L C -0.524 176.534 176.870 0.313 0.000 1.049 19 L CA -0.614 54.363 54.840 0.229 0.000 0.804 19 L CB 0.876 42.962 42.059 0.044 0.000 1.195 19 L HN 0.601 nan 8.230 nan 0.000 0.428 20 R N 5.199 125.861 120.500 0.270 0.000 2.468 20 R HA 0.365 4.705 4.340 0.000 0.000 0.302 20 R C -2.575 173.839 176.300 0.190 0.000 1.041 20 R CA -1.926 54.313 56.100 0.232 0.000 0.899 20 R CB 1.390 31.780 30.300 0.150 0.000 1.167 20 R HN 0.395 nan 8.270 nan 0.000 0.483 21 P HA -0.046 nan 4.420 nan 0.000 0.260 21 P C 0.109 177.320 177.300 -0.148 0.000 1.172 21 P CA 0.613 63.636 63.100 -0.127 0.000 0.760 21 P CB 0.924 32.542 31.700 -0.137 0.000 0.773 22 G N 2.723 111.385 108.800 -0.229 0.000 2.825 22 G HA2 0.038 3.998 3.960 0.000 0.000 0.100 22 G HA3 0.038 3.998 3.960 0.000 0.000 0.100 22 G C 0.101 174.924 174.900 -0.129 0.000 1.195 22 G CA -0.243 44.778 45.100 -0.131 0.000 1.317 22 G HN 0.444 nan 8.290 nan 0.000 0.632 23 N N -0.365 118.301 118.700 -0.055 0.000 1.903 23 N HA 0.410 5.150 4.740 0.000 0.000 0.238 23 N C 1.246 176.753 175.510 -0.005 0.000 1.090 23 N CA 0.346 53.377 53.050 -0.033 0.000 1.095 23 N CB 0.353 38.836 38.487 -0.007 0.000 1.462 23 N HN 0.623 nan 8.380 nan 0.000 0.536 24 G N -0.415 108.402 108.800 0.028 0.000 4.213 24 G HA2 0.039 3.999 3.960 0.000 0.000 0.274 24 G HA3 0.039 3.999 3.960 0.000 0.000 0.274 24 G C -0.439 174.506 174.900 0.075 0.000 1.033 24 G CA -0.341 44.791 45.100 0.053 0.000 0.822 24 G HN 0.077 nan 8.290 nan 0.000 0.432 25 K N 1.757 122.200 120.400 0.072 0.000 2.307 25 K HA 0.347 4.667 4.320 0.000 0.000 0.285 25 K C -0.585 176.084 176.600 0.116 0.000 1.073 25 K CA -0.007 56.335 56.287 0.091 0.000 0.996 25 K CB 0.349 32.892 32.500 0.072 0.000 0.994 25 K HN -0.069 nan 8.250 nan 0.000 0.452 26 V N 4.918 124.918 119.914 0.143 0.000 2.294 26 V HA 0.139 4.259 4.120 0.000 0.000 0.272 26 V C -0.219 176.006 176.094 0.218 0.000 1.027 26 V CA -0.634 61.759 62.300 0.155 0.000 0.823 26 V CB 1.291 33.170 31.823 0.092 0.000 1.030 26 V HN 0.714 nan 8.190 nan 0.000 0.457 27 T N 4.746 119.434 114.554 0.223 0.000 2.771 27 T HA 0.626 4.976 4.350 0.000 0.000 0.281 27 T C -0.338 174.496 174.700 0.223 0.000 0.982 27 T CA -0.321 61.923 62.100 0.239 0.000 0.978 27 T CB 1.583 70.603 68.868 0.253 0.000 0.930 27 T HN 0.313 nan 8.240 nan 0.000 0.447 28 V N 4.521 124.526 119.914 0.151 0.000 2.525 28 V HA 0.358 4.478 4.120 0.000 0.000 0.299 28 V C -0.011 176.036 176.094 -0.077 0.000 1.034 28 V CA -1.134 61.190 62.300 0.040 0.000 0.863 28 V CB 1.463 33.371 31.823 0.141 0.000 0.999 28 V HN 0.947 nan 8.190 nan 0.000 0.423 29 N N 3.690 122.327 118.700 -0.106 0.000 2.721 29 N HA -0.165 4.575 4.740 0.000 0.000 0.249 29 N C 0.503 175.966 175.510 -0.078 0.000 1.072 29 N CA 1.955 54.934 53.050 -0.118 0.000 0.710 29 N CB -0.875 37.471 38.487 -0.234 0.000 0.993 29 N HN 1.748 nan 8.380 nan 0.000 0.547 30 G N -1.650 107.167 108.800 0.029 0.000 2.782 30 G HA2 -0.020 3.940 3.960 0.000 0.000 0.228 30 G HA3 -0.020 3.940 3.960 0.000 0.000 0.228 30 G C -0.290 174.622 174.900 0.021 0.000 1.372 30 G CA 0.237 45.363 45.100 0.043 0.000 0.862 30 G HN 0.567 nan 8.290 nan 0.000 0.547 31 Q N -1.392 118.429 119.800 0.035 0.000 1.045 31 Q HA -0.183 4.157 4.340 0.000 0.000 0.370 31 Q C -0.115 175.941 176.000 0.092 0.000 1.031 31 Q CA 1.874 57.707 55.803 0.049 0.000 0.522 31 Q CB -1.177 27.580 28.738 0.032 0.000 5.031 31 Q HN 1.203 nan 8.270 nan 0.000 0.479 32 D N -1.345 119.126 120.400 0.118 0.000 2.490 32 D HA 0.424 5.064 4.640 0.000 0.000 0.232 32 D C 0.176 176.636 176.300 0.267 0.000 1.053 32 D CA -0.427 53.681 54.000 0.181 0.000 0.914 32 D CB 0.818 41.708 40.800 0.150 0.000 1.431 32 D HN 0.298 nan 8.370 nan 0.000 0.483 33 F N 2.709 122.789 119.950 0.217 0.000 2.051 33 F HA -0.136 4.391 4.527 0.000 0.000 0.296 33 F C 1.387 177.418 175.800 0.384 0.000 1.122 33 F CA 1.635 59.851 58.000 0.361 0.000 1.201 33 F CB -0.398 38.759 39.000 0.261 0.000 0.978 33 F HN 0.323 nan 8.300 nan 0.000 0.472 34 N N 0.212 118.922 118.700 0.018 0.000 2.585 34 N HA -0.108 4.632 4.740 0.000 0.000 0.188 34 N C 1.484 176.962 175.510 -0.054 0.000 1.102 34 N CA 1.099 54.074 53.050 -0.126 0.000 0.920 34 N CB -0.262 38.257 38.487 0.054 0.000 0.963 34 N HN 0.556 nan 8.380 nan 0.000 0.447 35 E N -0.627 119.585 120.200 0.019 0.000 2.132 35 E HA -0.048 4.302 4.350 0.000 0.000 0.193 35 E C 1.639 178.232 176.600 -0.012 0.000 0.951 35 E CA 0.362 56.773 56.400 0.019 0.000 0.843 35 E CB -0.380 29.355 29.700 0.059 0.000 0.807 35 E HN 0.346 nan 8.360 nan 0.000 0.467 36 Y N 0.047 120.246 120.300 -0.167 0.000 2.242 36 Y HA 0.080 4.630 4.550 0.000 0.000 0.291 36 Y C -0.060 175.544 175.900 -0.494 0.000 1.137 36 Y CA 0.909 58.795 58.100 -0.357 0.000 1.181 36 Y CB 0.013 38.170 38.460 -0.504 0.000 0.989 36 Y HN -0.057 nan 8.280 nan 0.000 0.527 37 F N 2.352 122.120 119.950 -0.304 0.000 2.351 37 F HA 0.319 4.846 4.527 0.000 0.000 0.362 37 F C 0.133 175.754 175.800 -0.299 0.000 1.131 37 F CA -0.392 57.372 58.000 -0.393 0.000 1.187 37 F CB 0.356 39.110 39.000 -0.410 0.000 1.434 37 F HN -0.080 nan 8.300 nan 0.000 0.553 38 Q N 2.026 121.743 119.800 -0.138 0.000 2.347 38 Q HA 0.487 4.827 4.340 0.000 0.000 0.262 38 Q C 0.673 176.632 176.000 -0.069 0.000 0.980 38 Q CA -0.172 55.573 55.803 -0.096 0.000 0.867 38 Q CB 1.474 30.150 28.738 -0.103 0.000 1.242 38 Q HN 0.942 nan 8.270 nan 0.000 0.453 39 G N 3.905 112.677 108.800 -0.048 0.000 2.198 39 G HA2 -0.220 3.740 3.960 0.000 0.000 0.257 39 G HA3 -0.220 3.740 3.960 0.000 0.000 0.257 39 G C -0.481 174.402 174.900 -0.028 0.000 1.042 39 G CA 0.115 45.194 45.100 -0.035 0.000 0.791 39 G HN 0.520 nan 8.290 nan 0.000 0.502 40 L N -0.215 120.992 121.223 -0.025 0.000 2.349 40 L HA 0.405 4.745 4.340 0.000 0.000 0.278 40 L C 1.597 178.453 176.870 -0.023 0.000 0.996 40 L CA -1.303 53.528 54.840 -0.016 0.000 0.825 40 L CB 1.799 43.865 42.059 0.012 0.000 1.243 40 L HN -0.069 nan 8.230 nan 0.000 0.412 41 V N 1.874 121.777 119.914 -0.017 0.000 2.667 41 V HA -0.105 4.015 4.120 0.000 0.000 0.252 41 V C 2.284 178.368 176.094 -0.017 0.000 1.065 41 V CA 1.343 63.635 62.300 -0.013 0.000 1.083 41 V CB -0.670 31.148 31.823 -0.010 0.000 0.692 41 V HN 0.754 nan 8.190 nan 0.000 0.468 42 R N 0.236 120.719 120.500 -0.028 0.000 2.189 42 R HA -0.040 4.300 4.340 0.000 0.000 0.223 42 R C 2.398 178.661 176.300 -0.063 0.000 1.092 42 R CA 1.069 57.144 56.100 -0.042 0.000 0.989 42 R CB -0.460 29.814 30.300 -0.044 0.000 0.876 42 R HN 0.557 nan 8.270 nan 0.000 0.457 43 A N 1.226 123.995 122.820 -0.085 0.000 1.852 43 A HA -0.213 4.107 4.320 0.000 0.000 0.217 43 A C 2.308 179.994 177.584 0.170 0.000 1.215 43 A CA 2.307 54.269 52.037 -0.126 0.000 0.641 43 A CB -1.112 17.745 19.000 -0.238 0.000 0.838 43 A HN 0.247 nan 8.150 nan 0.000 0.450 44 V N -2.230 117.772 119.914 0.147 0.000 2.568 44 V HA -0.100 4.020 4.120 0.000 0.000 0.253 44 V C 2.477 178.616 176.094 0.075 0.000 1.072 44 V CA 2.043 64.445 62.300 0.169 0.000 1.084 44 V CB -1.693 30.193 31.823 0.104 0.000 0.676 44 V HN 0.641 nan 8.190 nan 0.000 0.469 45 A N 0.779 123.617 122.820 0.030 0.000 1.930 45 A HA 0.152 4.472 4.320 0.000 0.000 0.217 45 A C 2.496 180.062 177.584 -0.030 0.000 1.175 45 A CA 1.932 53.967 52.037 -0.003 0.000 0.627 45 A CB -0.994 17.988 19.000 -0.029 0.000 0.815 45 A HN 0.994 nan 8.150 nan 0.000 0.443 46 A N -0.919 121.867 122.820 -0.057 0.000 2.076 46 A HA 0.024 4.344 4.320 0.000 0.000 0.220 46 A C 1.482 178.999 177.584 -0.112 0.000 1.160 46 A CA 1.377 53.350 52.037 -0.106 0.000 0.653 46 A CB -0.344 18.569 19.000 -0.145 0.000 0.801 46 A HN 0.386 nan 8.150 nan 0.000 0.455 47 L N -0.501 120.653 121.223 -0.116 0.000 2.685 47 L HA 0.201 4.541 4.340 0.000 0.000 0.233 47 L C 1.621 178.480 176.870 -0.017 0.000 1.173 47 L CA 0.613 55.374 54.840 -0.131 0.000 0.961 47 L CB -0.104 41.828 42.059 -0.212 0.000 1.217 47 L HN 0.384 nan 8.230 nan 0.000 0.478 48 E N 1.198 121.438 120.200 0.066 0.000 2.110 48 E HA -0.144 4.206 4.350 0.000 0.000 0.193 48 E C -0.626 176.053 176.600 0.132 0.000 0.988 48 E CA 1.408 57.900 56.400 0.152 0.000 0.804 48 E CB -0.668 29.203 29.700 0.285 0.000 0.745 48 E HN 0.289 nan 8.360 nan 0.000 0.458 49 P HA -0.155 nan 4.420 nan 0.000 0.218 49 P C 1.158 178.394 177.300 -0.106 0.000 1.148 49 P CA 1.173 64.234 63.100 -0.064 0.000 0.822 49 P CB -0.064 31.653 31.700 0.028 0.000 0.784 50 L N -1.114 120.059 121.223 -0.084 0.000 2.291 50 L HA 0.010 4.350 4.340 0.000 0.000 0.214 50 L C 2.705 179.555 176.870 -0.033 0.000 1.120 50 L CA 1.006 55.788 54.840 -0.097 0.000 0.799 50 L CB -0.625 41.376 42.059 -0.098 0.000 0.925 50 L HN -0.083 nan 8.230 nan 0.000 0.446 51 R N -0.089 120.400 120.500 -0.018 0.000 2.189 51 R HA 0.128 4.468 4.340 0.000 0.000 0.203 51 R C 2.399 178.694 176.300 -0.009 0.000 1.012 51 R CA 0.784 56.885 56.100 0.002 0.000 1.015 51 R CB -0.159 30.149 30.300 0.015 0.000 0.938 51 R HN 0.225 nan 8.270 nan 0.000 0.472 52 A N 1.155 123.948 122.820 -0.045 0.000 2.014 52 A HA -0.074 4.246 4.320 0.000 0.000 0.218 52 A C 2.091 179.661 177.584 -0.025 0.000 1.163 52 A CA 1.319 53.310 52.037 -0.076 0.000 0.652 52 A CB -0.253 18.627 19.000 -0.201 0.000 0.808 52 A HN 0.218 nan 8.150 nan 0.000 0.449 53 V N -4.049 115.885 119.914 0.034 0.000 3.649 53 V HA 0.121 4.241 4.120 0.000 0.000 0.275 53 V C 0.191 176.376 176.094 0.151 0.000 1.281 53 V CA 0.855 63.271 62.300 0.193 0.000 1.143 53 V CB -0.549 31.376 31.823 0.171 0.000 0.892 53 V HN 0.469 nan 8.190 nan 0.000 0.441 54 D N 0.246 120.688 120.400 0.070 0.000 3.079 54 D HA -0.184 4.456 4.640 0.000 0.000 0.214 54 D C 0.631 176.979 176.300 0.079 0.000 1.145 54 D CA 1.395 55.432 54.000 0.061 0.000 0.958 54 D CB -1.562 39.272 40.800 0.056 0.000 1.117 54 D HN 0.945 nan 8.370 nan 0.000 0.416 55 A N 0.488 123.369 122.820 0.101 0.000 3.232 55 A HA 0.527 4.847 4.320 0.000 0.000 0.312 55 A C 1.321 178.989 177.584 0.140 0.000 1.185 55 A CA -0.441 51.686 52.037 0.150 0.000 1.011 55 A CB -0.007 19.178 19.000 0.309 0.000 1.096 55 A HN 0.241 nan 8.150 nan 0.000 0.543 56 L N 1.329 122.599 121.223 0.078 0.000 1.932 56 L HA -0.003 4.337 4.340 0.000 0.000 0.217 56 L C 1.645 178.559 176.870 0.074 0.000 1.077 56 L CA 1.733 56.608 54.840 0.058 0.000 0.765 56 L CB -0.105 41.978 42.059 0.040 0.000 0.888 56 L HN 0.539 nan 8.230 nan 0.000 0.433 57 G N -0.735 108.097 108.800 0.052 0.000 2.807 57 G HA2 0.344 4.304 3.960 0.000 0.000 0.316 57 G HA3 0.344 4.304 3.960 0.000 0.000 0.316 57 G C 0.379 175.277 174.900 -0.003 0.000 0.900 57 G CA -0.231 44.890 45.100 0.035 0.000 1.499 57 G HN 0.441 nan 8.290 nan 0.000 0.484 58 R N 1.618 122.106 120.500 -0.020 0.000 2.320 58 R HA 0.130 4.470 4.340 0.000 0.000 0.218 58 R C -1.103 174.881 176.300 -0.526 0.000 0.694 58 R CA -0.177 55.781 56.100 -0.237 0.000 0.936 58 R CB 0.332 30.467 30.300 -0.276 0.000 1.574 58 R HN 0.388 nan 8.270 nan 0.000 0.463 59 F N 0.417 120.326 119.950 -0.069 0.000 2.569 59 F HA 0.394 4.921 4.527 0.000 0.000 0.312 59 F C -0.644 175.130 175.800 -0.043 0.000 1.109 59 F CA -0.914 57.035 58.000 -0.085 0.000 0.919 59 F CB 1.923 40.831 39.000 -0.153 0.000 1.211 59 F HN -0.205 nan 8.300 nan 0.000 0.446 60 D N 2.956 123.451 120.400 0.159 0.000 2.443 60 D HA 0.449 5.089 4.640 0.000 0.000 0.221 60 D C -0.321 176.077 176.300 0.163 0.000 1.097 60 D CA 0.021 54.098 54.000 0.127 0.000 0.865 60 D CB 1.474 42.326 40.800 0.087 0.000 1.034 60 D HN 0.557 nan 8.370 nan 0.000 0.511 61 A N 2.750 125.654 122.820 0.140 0.000 2.327 61 A HA 0.416 4.736 4.320 0.000 0.000 0.283 61 A C -1.008 176.721 177.584 0.242 0.000 1.127 61 A CA -0.461 51.660 52.037 0.141 0.000 0.810 61 A CB 0.526 19.544 19.000 0.029 0.000 1.066 61 A HN 0.509 nan 8.150 nan 0.000 0.492 62 Y N 2.610 122.998 120.300 0.146 0.000 2.349 62 Y HA 0.614 5.164 4.550 0.000 0.000 0.324 62 Y C -1.537 174.520 175.900 0.262 0.000 1.005 62 Y CA -1.196 57.019 58.100 0.191 0.000 1.240 62 Y CB 0.788 39.368 38.460 0.199 0.000 1.117 62 Y HN 0.501 nan 8.280 nan 0.000 0.463 63 I N 4.337 124.768 120.570 -0.232 0.000 2.569 63 I HA 0.435 4.605 4.170 0.000 0.000 0.296 63 I C -0.254 175.689 176.117 -0.291 0.000 1.028 63 I CA -0.378 60.792 61.300 -0.217 0.000 1.082 63 I CB 2.507 40.456 38.000 -0.085 0.000 1.264 63 I HN 0.565 nan 8.210 nan 0.000 0.429 64 T N 5.188 119.634 114.554 -0.180 0.000 3.154 64 T HA 0.308 4.658 4.350 0.000 0.000 0.381 64 T C -0.598 174.078 174.700 -0.040 0.000 1.368 64 T CA -0.292 61.747 62.100 -0.100 0.000 1.155 64 T CB 0.490 69.361 68.868 0.005 0.000 1.120 64 T HN 0.329 nan 8.240 nan 0.000 0.570 65 V N 4.271 124.161 119.914 -0.041 0.000 2.364 65 V HA 0.744 4.864 4.120 0.000 0.000 0.272 65 V C -0.251 175.843 176.094 0.000 0.000 1.036 65 V CA -0.456 61.842 62.300 -0.004 0.000 0.880 65 V CB 1.017 32.864 31.823 0.040 0.000 0.991 65 V HN 0.602 nan 8.190 nan 0.000 0.460 66 R N 4.658 125.166 120.500 0.013 0.000 2.832 66 R HA 0.867 5.207 4.340 0.000 0.000 0.271 66 R C 0.162 176.478 176.300 0.027 0.000 0.996 66 R CA 0.630 56.740 56.100 0.016 0.000 0.977 66 R CB 1.647 31.958 30.300 0.018 0.000 1.168 66 R HN 1.524 nan 8.270 nan 0.000 0.482 67 G N 0.387 109.203 108.800 0.028 0.000 2.860 67 G HA2 0.299 4.259 3.960 0.000 0.000 0.553 67 G HA3 0.299 4.259 3.960 0.000 0.000 0.553 67 G C 0.305 175.228 174.900 0.039 0.000 1.439 67 G CA -0.159 44.959 45.100 0.030 0.000 0.879 67 G HN 1.510 nan 8.290 nan 0.000 0.545 68 G N -1.282 107.540 108.800 0.035 0.000 2.752 68 G HA2 0.447 4.407 3.960 0.000 0.000 0.234 68 G HA3 0.447 4.407 3.960 0.000 0.000 0.234 68 G C 1.283 176.212 174.900 0.048 0.000 1.367 68 G CA 0.776 45.899 45.100 0.039 0.000 0.879 68 G HN 2.538 nan 8.290 nan 0.000 0.563 69 G N -1.067 107.763 108.800 0.049 0.000 2.582 69 G HA2 0.529 4.489 3.960 0.000 0.000 0.232 69 G HA3 0.529 4.489 3.960 0.000 0.000 0.232 69 G C 1.084 176.034 174.900 0.082 0.000 1.458 69 G CA 0.953 46.085 45.100 0.053 0.000 1.062 69 G HN 0.990 nan 8.290 nan 0.000 0.566 70 K N -0.734 119.711 120.400 0.075 0.000 2.044 70 K HA 0.003 4.323 4.320 0.000 0.000 0.204 70 K C 2.705 179.400 176.600 0.159 0.000 1.045 70 K CA 1.751 58.103 56.287 0.108 0.000 0.951 70 K CB -0.682 31.836 32.500 0.030 0.000 0.738 70 K HN 0.324 nan 8.250 nan 0.000 0.443 71 S N -0.446 115.312 115.700 0.097 0.000 2.368 71 S HA -0.072 4.398 4.470 0.000 0.000 0.225 71 S C 2.035 176.678 174.600 0.072 0.000 1.030 71 S CA 1.525 59.772 58.200 0.079 0.000 0.999 71 S CB -0.901 62.321 63.200 0.036 0.000 0.844 71 S HN 0.539 nan 8.310 nan 0.000 0.459 72 G N 0.576 109.415 108.800 0.064 0.000 2.475 72 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 72 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 72 G C 1.439 176.380 174.900 0.068 0.000 1.125 72 G CA 0.865 45.994 45.100 0.049 0.000 0.755 72 G HN 0.638 nan 8.290 nan 0.000 0.565 73 Q N -0.306 119.571 119.800 0.128 0.000 2.119 73 Q HA 0.044 4.384 4.340 0.000 0.000 0.201 73 Q C 2.598 178.697 176.000 0.164 0.000 0.972 73 Q CA 0.830 56.737 55.803 0.174 0.000 0.847 73 Q CB -0.148 28.764 28.738 0.291 0.000 0.903 73 Q HN 0.579 nan 8.270 nan 0.000 0.433 74 I N 0.889 121.545 120.570 0.144 0.000 2.315 74 I HA -0.230 3.940 4.170 0.000 0.000 0.248 74 I C 1.501 177.596 176.117 -0.038 0.000 1.117 74 I CA 0.860 62.163 61.300 0.005 0.000 1.404 74 I CB -0.271 37.693 38.000 -0.060 0.000 1.071 74 I HN 0.090 nan 8.210 nan 0.000 0.419 75 D N 1.242 121.627 120.400 -0.025 0.000 2.149 75 D HA -0.067 4.573 4.640 0.000 0.000 0.201 75 D C 2.303 178.569 176.300 -0.057 0.000 0.972 75 D CA 1.392 55.355 54.000 -0.060 0.000 0.835 75 D CB 0.016 40.786 40.800 -0.050 0.000 0.966 75 D HN 0.317 nan 8.370 nan 0.000 0.476 76 A N 0.777 123.583 122.820 -0.024 0.000 1.898 76 A HA -0.108 4.212 4.320 0.000 0.000 0.216 76 A C 2.293 179.846 177.584 -0.051 0.000 1.181 76 A CA 0.827 52.846 52.037 -0.029 0.000 0.620 76 A CB -0.623 18.375 19.000 -0.003 0.000 0.819 76 A HN 0.209 nan 8.150 nan 0.000 0.442 77 I N -0.588 119.960 120.570 -0.038 0.000 2.676 77 I HA -0.179 3.991 4.170 0.000 0.000 0.259 77 I C 2.389 178.452 176.117 -0.090 0.000 1.194 77 I CA 1.368 62.629 61.300 -0.065 0.000 1.473 77 I CB -0.230 37.751 38.000 -0.032 0.000 1.096 77 I HN 0.396 nan 8.210 nan 0.000 0.443 78 K N 1.505 121.850 120.400 -0.093 0.000 2.026 78 K HA -0.189 4.131 4.320 0.000 0.000 0.208 78 K C 2.185 178.739 176.600 -0.076 0.000 1.048 78 K CA 1.363 57.582 56.287 -0.114 0.000 0.929 78 K CB 0.018 32.409 32.500 -0.182 0.000 0.713 78 K HN 0.257 nan 8.250 nan 0.000 0.439 79 L N 0.453 121.627 121.223 -0.081 0.000 2.307 79 L HA 0.077 4.417 4.340 0.000 0.000 0.211 79 L C 2.033 178.873 176.870 -0.050 0.000 1.099 79 L CA 1.552 56.369 54.840 -0.038 0.000 0.816 79 L CB -1.058 40.970 42.059 -0.053 0.000 0.952 79 L HN 0.387 nan 8.230 nan 0.000 0.455 80 G N 1.037 109.781 108.800 -0.094 0.000 2.459 80 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 80 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 80 G C 1.593 176.386 174.900 -0.178 0.000 1.183 80 G CA 1.128 46.130 45.100 -0.162 0.000 0.776 80 G HN 0.413 nan 8.290 nan 0.000 0.552 81 I N 1.544 122.030 120.570 -0.141 0.000 2.361 81 I HA -0.167 4.003 4.170 0.000 0.000 0.251 81 I C 3.265 179.322 176.117 -0.099 0.000 1.133 81 I CA 0.776 61.989 61.300 -0.144 0.000 1.413 81 I CB -0.242 37.673 38.000 -0.141 0.000 1.073 81 I HN 0.253 nan 8.210 nan 0.000 0.424 82 A N 1.130 123.939 122.820 -0.018 0.000 1.908 82 A HA -0.207 4.113 4.320 0.000 0.000 0.218 82 A C 2.394 179.972 177.584 -0.010 0.000 1.181 82 A CA 1.532 53.589 52.037 0.033 0.000 0.627 82 A CB -0.531 18.576 19.000 0.179 0.000 0.818 82 A HN 0.347 nan 8.150 nan 0.000 0.445 83 R N -0.768 119.711 120.500 -0.036 0.000 2.189 83 R HA 0.083 4.423 4.340 0.000 0.000 0.218 83 R C 2.323 178.604 176.300 -0.031 0.000 1.074 83 R CA 0.772 56.850 56.100 -0.036 0.000 0.991 83 R CB -0.286 29.975 30.300 -0.065 0.000 0.883 83 R HN 0.540 nan 8.270 nan 0.000 0.457 84 A N 1.761 124.538 122.820 -0.072 0.000 1.835 84 A HA -0.119 4.201 4.320 0.000 0.000 0.213 84 A C 2.086 179.734 177.584 0.107 0.000 1.210 84 A CA 1.031 53.061 52.037 -0.012 0.000 0.605 84 A CB -0.480 18.459 19.000 -0.102 0.000 0.860 84 A HN 0.267 nan 8.150 nan 0.000 0.447 85 L N -1.610 119.585 121.223 -0.048 0.000 2.353 85 L HA 0.035 4.375 4.340 0.000 0.000 0.220 85 L C 1.875 178.764 176.870 0.031 0.000 1.133 85 L CA 1.479 56.253 54.840 -0.109 0.000 0.798 85 L CB -1.012 40.843 42.059 -0.340 0.000 0.922 85 L HN 0.084 nan 8.230 nan 0.000 0.445 86 V N -0.647 119.298 119.914 0.052 0.000 3.174 86 V HA -0.065 4.055 4.120 0.000 0.000 0.254 86 V C 2.527 178.672 176.094 0.084 0.000 1.120 86 V CA 1.128 63.467 62.300 0.066 0.000 1.114 86 V CB 0.075 31.924 31.823 0.042 0.000 0.756 86 V HN 0.735 nan 8.190 nan 0.000 0.467 87 Q N -0.762 119.113 119.800 0.125 0.000 2.291 87 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 87 Q C 0.462 176.465 176.000 0.005 0.000 0.976 87 Q CA 1.659 57.520 55.803 0.096 0.000 0.875 87 Q CB 0.073 28.927 28.738 0.193 0.000 0.927 87 Q HN 0.782 nan 8.270 nan 0.000 0.450 88 Y N -0.488 119.811 120.300 -0.002 0.000 2.696 88 Y HA 0.343 4.893 4.550 0.000 0.000 0.255 88 Y C -0.801 175.120 175.900 0.035 0.000 1.103 88 Y CA -0.588 57.481 58.100 -0.052 0.000 1.126 88 Y CB 0.909 39.168 38.460 -0.335 0.000 1.197 88 Y HN -0.046 nan 8.280 nan 0.000 0.574 89 N N 0.484 119.258 118.700 0.123 0.000 2.946 89 N HA 0.120 4.860 4.740 0.000 0.000 0.213 89 N C -2.445 173.165 175.510 0.166 0.000 1.440 89 N CA -0.786 52.345 53.050 0.136 0.000 0.745 89 N CB 1.506 39.965 38.487 -0.047 0.000 1.471 89 N HN -0.006 nan 8.380 nan 0.000 0.569 90 P HA -0.111 nan 4.420 nan 0.000 0.216 90 P C 0.483 177.841 177.300 0.096 0.000 1.150 90 P CA 1.245 64.391 63.100 0.076 0.000 0.837 90 P CB 0.638 32.364 31.700 0.042 0.000 0.786 91 D N -1.179 119.304 120.400 0.140 0.000 2.183 91 D HA -0.122 4.518 4.640 0.000 0.000 0.203 91 D C 1.664 177.978 176.300 0.024 0.000 0.969 91 D CA 0.978 55.018 54.000 0.068 0.000 0.842 91 D CB -0.881 39.945 40.800 0.043 0.000 0.957 91 D HN 0.256 nan 8.370 nan 0.000 0.484 92 Y N 0.358 120.652 120.300 -0.011 0.000 2.578 92 Y HA 0.069 4.619 4.550 0.000 0.000 0.297 92 Y C 2.210 178.076 175.900 -0.058 0.000 1.176 92 Y CA 0.228 58.305 58.100 -0.038 0.000 1.315 92 Y CB -0.083 38.356 38.460 -0.035 0.000 1.031 92 Y HN -0.129 nan 8.280 nan 0.000 0.524 93 R N -0.024 120.523 120.500 0.079 0.000 2.210 93 R HA 0.135 4.475 4.340 0.000 0.000 0.203 93 R C 1.905 178.199 176.300 -0.010 0.000 1.010 93 R CA 0.744 56.860 56.100 0.027 0.000 1.008 93 R CB -0.036 30.283 30.300 0.032 0.000 0.923 93 R HN 0.156 nan 8.270 nan 0.000 0.469 94 A N 0.966 123.771 122.820 -0.026 0.000 2.235 94 A HA -0.025 4.295 4.320 0.000 0.000 0.208 94 A C 1.012 178.554 177.584 -0.070 0.000 1.172 94 A CA 0.698 52.710 52.037 -0.043 0.000 0.786 94 A CB 0.003 18.976 19.000 -0.046 0.000 0.804 94 A HN 0.413 nan 8.150 nan 0.000 0.479 95 K N -2.839 117.506 120.400 -0.091 0.000 2.558 95 K HA 0.344 4.664 4.320 0.000 0.000 0.215 95 K C 0.767 177.280 176.600 -0.146 0.000 1.298 95 K CA 0.086 56.301 56.287 -0.119 0.000 1.008 95 K CB -0.360 32.039 32.500 -0.167 0.000 1.073 95 K HN 0.086 nan 8.250 nan 0.000 0.606 96 L N 0.941 122.080 121.223 -0.139 0.000 2.286 96 L HA 0.344 4.684 4.340 0.000 0.000 0.203 96 L C 2.117 178.920 176.870 -0.111 0.000 1.068 96 L CA 1.394 56.089 54.840 -0.242 0.000 0.811 96 L CB -0.066 41.875 42.059 -0.197 0.000 0.989 96 L HN 0.111 nan 8.230 nan 0.000 0.467 97 K N 0.318 120.702 120.400 -0.026 0.000 2.026 97 K HA -0.063 4.257 4.320 0.000 0.000 0.208 97 K C -0.721 175.901 176.600 0.036 0.000 1.048 97 K CA 1.738 58.042 56.287 0.030 0.000 0.929 97 K CB -1.379 31.133 32.500 0.019 0.000 0.713 97 K HN 0.186 nan 8.250 nan 0.000 0.439 98 P HA -0.136 nan 4.420 nan 0.000 0.218 98 P C 0.775 178.095 177.300 0.034 0.000 1.149 98 P CA 0.765 63.871 63.100 0.010 0.000 0.817 98 P CB 0.104 31.795 31.700 -0.015 0.000 0.785 99 L N -0.954 120.289 121.223 0.033 0.000 2.645 99 L HA 0.226 4.566 4.340 0.000 0.000 0.235 99 L C 0.514 177.572 176.870 0.312 0.000 1.150 99 L CA 0.655 55.559 54.840 0.105 0.000 0.911 99 L CB -1.757 40.289 42.059 -0.021 0.000 1.077 99 L HN 0.135 nan 8.230 nan 0.000 0.438 100 G N 0.217 109.158 108.800 0.236 0.000 2.392 100 G HA2 -0.318 3.642 3.960 0.000 0.000 0.256 100 G HA3 -0.318 3.642 3.960 0.000 0.000 0.256 100 G C 0.198 175.308 174.900 0.350 0.000 0.920 100 G CA 0.438 45.669 45.100 0.219 0.000 1.316 100 G HN 0.478 nan 8.290 nan 0.000 0.416 101 F N 0.024 119.964 119.950 -0.018 0.000 2.658 101 F HA 0.299 4.826 4.527 0.000 0.000 0.293 101 F C 1.721 177.506 175.800 -0.025 0.000 0.986 101 F CA -0.445 57.540 58.000 -0.024 0.000 1.182 101 F CB 0.356 39.340 39.000 -0.027 0.000 0.965 101 F HN 0.228 nan 8.300 nan 0.000 0.659 102 L N 2.505 123.828 121.223 0.165 0.000 2.395 102 L HA 0.254 4.594 4.340 0.000 0.000 0.268 102 L C -0.946 175.947 176.870 0.038 0.000 1.223 102 L CA 0.410 55.297 54.840 0.079 0.000 1.093 102 L CB -0.701 41.397 42.059 0.064 0.000 1.349 102 L HN 0.048 nan 8.230 nan 0.000 0.427 103 T N 0.240 114.801 114.554 0.013 0.000 3.193 103 T HA 0.170 4.520 4.350 0.000 0.000 0.332 103 T C 0.633 175.321 174.700 -0.019 0.000 1.208 103 T CA -0.760 61.338 62.100 -0.004 0.000 1.080 103 T CB 2.304 71.166 68.868 -0.009 0.000 1.180 103 T HN 0.255 nan 8.240 nan 0.000 0.469 104 R N 1.491 121.982 120.500 -0.013 0.000 2.357 104 R HA -0.024 4.316 4.340 0.000 0.000 0.202 104 R C -0.129 176.158 176.300 -0.022 0.000 1.047 104 R CA 0.557 56.647 56.100 -0.017 0.000 1.034 104 R CB -0.501 29.793 30.300 -0.009 0.000 0.875 104 R HN 0.865 nan 8.270 nan 0.000 0.473 105 D N -1.309 119.077 120.400 -0.024 0.000 3.729 105 D HA -0.173 4.467 4.640 0.000 0.000 0.242 105 D C 0.633 176.923 176.300 -0.017 0.000 1.091 105 D CA 0.737 54.721 54.000 -0.027 0.000 1.096 105 D CB -0.731 40.047 40.800 -0.037 0.000 0.901 105 D HN 0.267 nan 8.370 nan 0.000 0.416 106 A N 4.072 126.885 122.820 -0.013 0.000 2.032 106 A HA -0.193 4.127 4.320 0.000 0.000 0.221 106 A C 1.274 178.853 177.584 -0.008 0.000 1.165 106 A CA 1.335 53.367 52.037 -0.008 0.000 0.645 106 A CB -0.116 18.881 19.000 -0.006 0.000 0.807 106 A HN 0.587 nan 8.150 nan 0.000 0.453 107 R N -0.018 120.476 120.500 -0.011 0.000 2.513 107 R HA 0.223 4.563 4.340 0.000 0.000 0.333 107 R C -0.456 175.840 176.300 -0.007 0.000 0.925 107 R CA 0.609 56.704 56.100 -0.009 0.000 1.072 107 R CB -0.299 29.994 30.300 -0.013 0.000 0.914 107 R HN 0.406 nan 8.270 nan 0.000 0.408 108 V N -0.456 119.456 119.914 -0.003 0.000 3.114 108 V HA 0.500 4.620 4.120 0.000 0.000 0.308 108 V C 0.141 176.236 176.094 0.002 0.000 1.168 108 V CA -1.410 60.890 62.300 -0.000 0.000 1.015 108 V CB 1.781 33.605 31.823 0.001 0.000 1.050 108 V HN 0.416 nan 8.190 nan 0.000 0.433 109 V N 0.420 120.336 119.914 0.004 0.000 2.655 109 V HA 0.505 4.625 4.120 0.000 0.000 0.300 109 V C 0.250 176.348 176.094 0.007 0.000 1.044 109 V CA 0.093 62.396 62.300 0.006 0.000 1.095 109 V CB 0.321 32.149 31.823 0.009 0.000 0.952 109 V HN 1.244 nan 8.190 nan 0.000 0.485 110 E N 4.671 124.875 120.200 0.006 0.000 2.231 110 E HA 0.406 4.756 4.350 0.000 0.000 0.277 110 E C 0.151 176.758 176.600 0.010 0.000 0.999 110 E CA -1.032 55.372 56.400 0.007 0.000 0.827 110 E CB 1.390 31.091 29.700 0.002 0.000 1.101 110 E HN 0.801 nan 8.360 nan 0.000 0.393 111 R N 2.260 122.768 120.500 0.013 0.000 2.678 111 R HA -0.074 4.266 4.340 0.000 0.000 0.264 111 R C -0.115 176.196 176.300 0.018 0.000 0.995 111 R CA -0.088 56.024 56.100 0.019 0.000 1.098 111 R CB 0.629 30.944 30.300 0.025 0.000 0.949 111 R HN 0.514 nan 8.270 nan 0.000 0.422 112 K N 4.345 124.761 120.400 0.025 0.000 2.338 112 K HA 0.035 4.355 4.320 0.000 0.000 0.290 112 K C -0.728 175.889 176.600 0.028 0.000 1.069 112 K CA -0.068 56.234 56.287 0.025 0.000 0.941 112 K CB 0.541 33.061 32.500 0.033 0.000 1.023 112 K HN 0.418 nan 8.250 nan 0.000 0.477 113 K N 4.458 124.854 120.400 -0.006 0.000 2.350 113 K HA -0.013 4.307 4.320 0.000 0.000 0.279 113 K C 0.283 176.852 176.600 -0.051 0.000 1.027 113 K CA -0.201 56.053 56.287 -0.054 0.000 0.969 113 K CB -0.054 32.365 32.500 -0.135 0.000 0.954 113 K HN 0.442 nan 8.250 nan 0.000 0.474 114 Y N -1.179 119.109 120.300 -0.020 0.000 2.379 114 Y HA 0.350 4.900 4.550 0.000 0.000 0.337 114 Y C 1.273 177.150 175.900 -0.038 0.000 1.238 114 Y CA 0.091 58.172 58.100 -0.031 0.000 1.405 114 Y CB 0.602 39.048 38.460 -0.024 0.000 1.310 114 Y HN 0.847 nan 8.280 nan 0.000 0.569 115 G N 1.416 110.249 108.800 0.055 0.000 2.336 115 G HA2 -0.243 3.717 3.960 0.000 0.000 0.233 115 G HA3 -0.243 3.717 3.960 0.000 0.000 0.233 115 G C 0.411 175.247 174.900 -0.107 0.000 1.053 115 G CA 0.312 45.392 45.100 -0.034 0.000 0.625 115 G HN 0.625 nan 8.290 nan 0.000 0.511 116 K N -0.634 119.689 120.400 -0.127 0.000 2.583 116 K HA 0.656 4.976 4.320 0.000 0.000 0.263 116 K C 0.893 177.399 176.600 -0.158 0.000 1.038 116 K CA -0.541 55.684 56.287 -0.103 0.000 1.031 116 K CB 0.141 32.606 32.500 -0.059 0.000 1.399 116 K HN 0.211 nan 8.250 nan 0.000 0.531 117 H N 0.221 119.291 119.070 0.000 0.000 2.594 117 H HA 0.253 4.809 4.556 0.000 0.000 0.274 117 H C -0.093 175.239 175.328 0.007 0.000 0.982 117 H CA 0.558 56.611 56.048 0.009 0.000 1.228 117 H CB 1.007 30.774 29.762 0.009 0.000 1.447 117 H HN 0.259 nan 8.280 nan 0.000 0.485 118 K N 0.163 120.636 120.400 0.120 0.000 3.350 118 K HA 0.379 4.699 4.320 0.000 0.000 0.167 118 K C 0.152 176.772 176.600 0.033 0.000 1.058 118 K CA 0.431 56.758 56.287 0.067 0.000 0.783 118 K CB 1.756 34.292 32.500 0.061 0.000 0.872 118 K HN 0.201 nan 8.250 nan 0.000 0.561 119 A N 0.434 123.263 122.820 0.015 0.000 4.414 119 A HA -0.349 3.971 4.320 0.000 0.000 0.259 119 A C 1.404 178.979 177.584 -0.014 0.000 0.774 119 A CA 2.375 54.410 52.037 -0.004 0.000 1.184 119 A CB -0.925 18.076 19.000 0.003 0.000 1.070 119 A HN 0.591 nan 8.150 nan 0.000 0.747 120 R N -3.056 117.444 120.500 -0.000 0.000 3.969 120 R HA 0.165 4.505 4.340 0.000 0.000 0.120 120 R C 0.745 177.051 176.300 0.010 0.000 0.681 120 R CA -0.168 55.929 56.100 -0.005 0.000 1.259 120 R CB 0.016 30.313 30.300 -0.004 0.000 1.619 120 R HN 0.327 nan 8.270 nan 0.000 0.452 121 R N 2.911 123.427 120.500 0.027 0.000 2.513 121 R HA 0.086 4.426 4.340 0.000 0.000 0.333 121 R C -0.999 175.352 176.300 0.085 0.000 0.925 121 R CA 0.472 56.599 56.100 0.044 0.000 1.072 121 R CB 0.104 30.428 30.300 0.040 0.000 0.914 121 R HN 0.251 nan 8.270 nan 0.000 0.408 122 A N 7.484 130.349 122.820 0.074 0.000 2.282 122 A HA 0.590 4.910 4.320 0.000 0.000 0.319 122 A C -2.064 175.626 177.584 0.176 0.000 1.121 122 A CA -1.535 50.564 52.037 0.103 0.000 0.836 122 A CB 0.454 19.483 19.000 0.048 0.000 1.146 122 A HN 0.656 nan 8.150 nan 0.000 0.494 123 P HA -0.002 nan 4.420 nan 0.000 0.268 123 P C -0.709 176.685 177.300 0.157 0.000 1.208 123 P CA 0.039 63.304 63.100 0.276 0.000 0.777 123 P CB 0.312 32.151 31.700 0.232 0.000 0.875 124 Q N 1.294 121.158 119.800 0.107 0.000 2.256 124 Q HA -0.056 4.285 4.340 0.000 0.000 0.281 124 Q C -0.099 175.969 176.000 0.113 0.000 1.162 124 Q CA 0.411 56.266 55.803 0.087 0.000 0.943 124 Q CB -0.369 28.391 28.738 0.037 0.000 1.195 124 Q HN 0.450 nan 8.270 nan 0.000 0.403 125 Y N 2.812 123.125 120.300 0.021 0.000 2.497 125 Y HA 0.044 4.594 4.550 0.000 0.000 0.334 125 Y C -0.025 175.882 175.900 0.012 0.000 1.199 125 Y CA 0.414 58.524 58.100 0.016 0.000 1.425 125 Y CB 0.600 39.067 38.460 0.011 0.000 1.291 125 Y HN 0.626 nan 8.280 nan 0.000 0.562 126 S N 4.906 120.135 115.700 -0.784 0.000 2.596 126 S HA 0.376 4.846 4.470 0.000 0.000 0.270 126 S C -0.485 173.698 174.600 -0.695 0.000 1.155 126 S CA -0.854 56.979 58.200 -0.612 0.000 0.827 126 S CB 2.103 65.152 63.200 -0.252 0.000 1.130 126 S HN 0.781 nan 8.310 nan 0.000 0.467 127 K N -0.098 120.066 120.400 -0.392 0.000 2.548 127 K HA 0.231 4.551 4.320 0.000 0.000 0.209 127 K C 0.135 176.660 176.600 -0.124 0.000 1.420 127 K CA -0.264 55.880 56.287 -0.237 0.000 0.985 127 K CB 0.137 32.538 32.500 -0.166 0.000 1.249 127 K HN 0.554 nan 8.250 nan 0.000 0.557 128 R N 0.000 120.433 120.500 -0.112 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.059 56.100 -0.068 0.000 0.921 128 R CB 0.000 30.264 30.300 -0.059 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535