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 3d5c_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 -0.454 0.000 1.382 2 E CA 0.000 56.254 56.400 -0.243 0.000 0.976 2 E CB 0.000 29.658 29.700 -0.071 0.000 0.812 3 Q N -0.311 119.332 119.800 -0.262 0.000 2.414 3 Q HA 0.308 4.648 4.340 -0.000 0.000 0.206 3 Q C -1.056 174.745 176.000 -0.331 0.000 1.058 3 Q CA 0.032 55.787 55.803 -0.080 0.000 1.025 3 Q CB 0.500 29.325 28.738 0.144 0.000 1.196 3 Q HN 0.231 nan 8.270 nan 0.000 0.586 4 Y N 0.222 120.510 120.300 -0.021 0.000 2.363 4 Y HA 0.276 4.826 4.550 -0.000 0.000 0.325 4 Y C -1.146 174.809 175.900 0.092 0.000 0.984 4 Y CA -0.795 57.323 58.100 0.029 0.000 1.248 4 Y CB 0.662 39.079 38.460 -0.072 0.000 1.116 4 Y HN 0.464 nan 8.280 nan 0.000 0.470 5 Y N 1.978 122.352 120.300 0.123 0.000 2.387 5 Y HA 0.857 5.407 4.550 0.000 0.000 0.336 5 Y C 0.114 175.995 175.900 -0.032 0.000 1.067 5 Y CA -0.634 57.455 58.100 -0.018 0.000 1.114 5 Y CB 1.625 40.049 38.460 -0.060 0.000 1.208 5 Y HN 0.675 nan 8.280 nan 0.000 0.458 6 G N 1.744 109.972 108.800 -0.954 0.000 2.725 6 G HA2 0.539 4.499 3.960 -0.000 0.000 0.288 6 G HA3 0.539 4.499 3.960 -0.000 0.000 0.288 6 G C -1.698 172.691 174.900 -0.851 0.000 1.399 6 G CA -0.996 43.737 45.100 -0.612 0.000 0.859 6 G HN 0.507 nan 8.290 nan 0.000 0.479 7 T N -0.082 114.262 114.554 -0.349 0.000 2.847 7 T HA 0.649 4.999 4.350 -0.000 0.000 0.291 7 T C 0.037 174.656 174.700 -0.135 0.000 0.998 7 T CA -0.256 61.717 62.100 -0.211 0.000 0.967 7 T CB 1.488 70.338 68.868 -0.029 0.000 0.954 7 T HN 0.905 nan 8.240 nan 0.000 0.441 8 G N 2.375 111.097 108.800 -0.130 0.000 2.478 8 G HA2 0.714 4.674 3.960 -0.000 0.000 0.317 8 G HA3 0.714 4.674 3.960 -0.000 0.000 0.317 8 G C -0.999 173.872 174.900 -0.047 0.000 1.259 8 G CA -0.640 44.410 45.100 -0.083 0.000 0.933 8 G HN 0.622 nan 8.290 nan 0.000 0.478 9 R N 1.251 121.732 120.500 -0.031 0.000 2.651 9 R HA 0.731 5.071 4.340 -0.000 0.000 0.278 9 R C -1.440 174.852 176.300 -0.013 0.000 1.010 9 R CA -0.909 55.182 56.100 -0.014 0.000 0.896 9 R CB 1.925 32.221 30.300 -0.006 0.000 1.211 9 R HN 0.502 nan 8.270 nan 0.000 0.456 10 R N 2.980 123.477 120.500 -0.005 0.000 3.070 10 R HA 0.089 4.429 4.340 -0.000 0.000 0.249 10 R C -1.448 174.854 176.300 0.005 0.000 1.124 10 R CA -0.407 55.690 56.100 -0.005 0.000 1.111 10 R CB 0.785 31.077 30.300 -0.014 0.000 1.268 10 R HN 0.850 nan 8.270 nan 0.000 0.466 11 K N 3.054 123.457 120.400 0.005 0.000 3.150 11 K HA -0.200 4.120 4.320 -0.000 0.000 0.267 11 K C -0.510 176.099 176.600 0.015 0.000 1.028 11 K CA 1.303 57.596 56.287 0.010 0.000 0.753 11 K CB -0.812 31.696 32.500 0.013 0.000 1.288 11 K HN 0.893 nan 8.250 nan 0.000 0.473 12 E N -3.035 117.173 120.200 0.013 0.000 2.660 12 E HA -0.286 4.064 4.350 -0.000 0.000 0.260 12 E C -0.293 176.319 176.600 0.020 0.000 1.122 12 E CA 0.797 57.206 56.400 0.015 0.000 0.755 12 E CB -0.786 28.924 29.700 0.016 0.000 1.345 12 E HN 0.576 nan 8.360 nan 0.000 0.421 13 A N 1.020 123.852 122.820 0.020 0.000 2.736 13 A HA 0.459 4.779 4.320 -0.000 0.000 0.335 13 A C 0.411 178.007 177.584 0.020 0.000 1.446 13 A CA -0.495 51.558 52.037 0.027 0.000 1.028 13 A CB 0.389 19.412 19.000 0.038 0.000 1.154 13 A HN 0.077 nan 8.150 nan 0.000 0.507 14 V N 0.684 120.609 119.914 0.018 0.000 3.096 14 V HA 0.495 4.615 4.120 -0.000 0.000 0.306 14 V C 0.766 176.863 176.094 0.004 0.000 1.088 14 V CA 0.601 62.908 62.300 0.012 0.000 1.129 14 V CB 1.112 32.947 31.823 0.020 0.000 1.014 14 V HN 1.199 nan 8.190 nan 0.000 0.486 15 A N 3.653 126.462 122.820 -0.017 0.000 2.541 15 A HA 0.545 4.865 4.320 -0.000 0.000 0.285 15 A C -0.384 177.134 177.584 -0.110 0.000 1.058 15 A CA -0.837 51.172 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 0.579 121.022 120.500 -0.095 0.000 2.582 16 R HA 0.556 4.896 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 -0.421 55.556 56.100 -0.206 0.000 1.127 16 R CB 1.192 31.503 30.300 0.018 0.000 1.038 16 R HN 0.338 nan 8.270 nan 0.000 0.500 17 V N 3.927 123.360 119.914 -0.801 0.000 2.385 17 V HA 0.242 4.362 4.120 -0.000 0.000 0.277 17 V C -1.115 174.706 176.094 -0.455 0.000 1.012 17 V CA -0.596 61.377 62.300 -0.544 0.000 0.832 17 V CB 0.586 32.133 31.823 -0.461 0.000 1.028 17 V HN 0.574 nan 8.190 nan 0.000 0.436 18 F N 4.753 124.786 119.950 0.137 0.000 2.303 18 F HA 0.494 5.021 4.527 0.000 0.000 0.368 18 F C 0.156 176.093 175.800 0.229 0.000 1.105 18 F CA -0.329 57.846 58.000 0.293 0.000 1.153 18 F CB 0.962 40.229 39.000 0.444 0.000 1.362 18 F HN 0.271 nan 8.300 nan 0.000 0.511 19 L N 5.216 126.621 121.223 0.304 0.000 2.289 19 L HA 0.594 4.934 4.340 -0.000 0.000 0.285 19 L C -0.520 176.537 176.870 0.312 0.000 1.049 19 L CA -0.610 54.366 54.840 0.228 0.000 0.804 19 L CB 0.869 42.953 42.059 0.042 0.000 1.195 19 L HN 0.601 nan 8.230 nan 0.000 0.428 20 R N 5.194 125.856 120.500 0.270 0.000 2.468 20 R HA 0.365 4.705 4.340 -0.000 0.000 0.302 20 R C -2.575 173.840 176.300 0.192 0.000 1.041 20 R CA -1.926 54.314 56.100 0.233 0.000 0.899 20 R CB 1.389 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 -0.045 nan 4.420 nan 0.000 0.260 21 P C 0.109 177.320 177.300 -0.147 0.000 1.172 21 P CA 0.611 63.636 63.100 -0.125 0.000 0.760 21 P CB 0.925 32.544 31.700 -0.135 0.000 0.773 22 G N 2.721 111.384 108.800 -0.228 0.000 2.825 22 G HA2 0.037 3.997 3.960 -0.000 0.000 0.100 22 G HA3 0.037 3.997 3.960 -0.000 0.000 0.100 22 G C 0.102 174.925 174.900 -0.129 0.000 1.195 22 G CA -0.241 44.780 45.100 -0.131 0.000 1.317 22 G HN 0.444 nan 8.290 nan 0.000 0.632 23 N N -0.367 118.300 118.700 -0.055 0.000 1.903 23 N HA 0.411 5.151 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 0.348 53.378 53.050 -0.033 0.000 1.095 23 N CB 0.357 38.840 38.487 -0.007 0.000 1.462 23 N HN 0.624 nan 8.380 nan 0.000 0.536 24 G N -0.412 108.404 108.800 0.028 0.000 4.399 24 G HA2 0.038 3.998 3.960 -0.000 0.000 0.268 24 G HA3 0.038 3.998 3.960 -0.000 0.000 0.268 24 G C -0.441 174.504 174.900 0.075 0.000 1.038 24 G CA -0.343 44.789 45.100 0.053 0.000 0.811 24 G HN 0.076 nan 8.290 nan 0.000 0.408 25 K N 1.759 122.202 120.400 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 -0.006 56.336 56.287 0.091 0.000 0.996 25 K CB 0.349 32.893 32.500 0.072 0.000 0.994 25 K HN -0.069 nan 8.250 nan 0.000 0.452 26 V N 4.920 124.920 119.914 0.142 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 -0.635 61.757 62.300 0.154 0.000 0.823 26 V CB 1.290 33.168 31.823 0.091 0.000 1.030 26 V HN 0.715 nan 8.190 nan 0.000 0.457 27 T N 4.740 119.428 114.554 0.223 0.000 2.771 27 T HA 0.627 4.977 4.350 -0.000 0.000 0.281 27 T C -0.338 174.495 174.700 0.223 0.000 0.982 27 T CA -0.321 61.922 62.100 0.239 0.000 0.978 27 T CB 1.585 70.605 68.868 0.253 0.000 0.930 27 T HN 0.313 nan 8.240 nan 0.000 0.447 28 V N 4.520 124.524 119.914 0.151 0.000 2.525 28 V HA 0.358 4.478 4.120 -0.000 0.000 0.299 28 V C -0.015 176.033 176.094 -0.077 0.000 1.034 28 V CA -1.134 61.190 62.300 0.040 0.000 0.863 28 V CB 1.462 33.370 31.823 0.141 0.000 0.999 28 V HN 0.947 nan 8.190 nan 0.000 0.423 29 N N 3.689 122.326 118.700 -0.106 0.000 2.721 29 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 29 N C 0.504 175.967 175.510 -0.078 0.000 1.072 29 N CA 1.956 54.936 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 1.749 nan 8.380 nan 0.000 0.547 30 G N -1.645 107.172 108.800 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 -0.289 174.624 174.900 0.022 0.000 1.372 30 G CA 0.238 45.364 45.100 0.043 0.000 0.862 30 G HN 0.568 nan 8.290 nan 0.000 0.547 31 Q N -1.391 118.430 119.800 0.035 0.000 1.045 31 Q HA -0.184 4.156 4.340 -0.000 0.000 0.370 31 Q C -0.113 175.942 176.000 0.092 0.000 1.031 31 Q CA 1.876 57.709 55.803 0.049 0.000 0.522 31 Q CB -1.176 27.581 28.738 0.032 0.000 5.031 31 Q HN 1.204 nan 8.270 nan 0.000 0.479 32 D N -1.346 119.125 120.400 0.118 0.000 2.490 32 D HA 0.424 5.064 4.640 -0.000 0.000 0.232 32 D C 0.176 176.637 176.300 0.268 0.000 1.053 32 D CA -0.429 53.680 54.000 0.182 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 2.713 122.793 119.950 0.217 0.000 2.051 33 F HA -0.137 4.390 4.527 -0.000 0.000 0.296 33 F C 1.387 177.418 175.800 0.383 0.000 1.122 33 F CA 1.637 59.853 58.000 0.361 0.000 1.201 33 F CB -0.400 38.756 39.000 0.260 0.000 0.978 33 F HN 0.323 nan 8.300 nan 0.000 0.472 34 N N 0.210 118.923 118.700 0.022 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 -0.052 0.000 1.102 34 N CA 1.100 54.075 53.050 -0.124 0.000 0.920 34 N CB -0.262 38.258 38.487 0.054 0.000 0.963 34 N HN 0.556 nan 8.380 nan 0.000 0.447 35 E N -0.633 119.580 120.200 0.021 0.000 2.132 35 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 35 E C 1.637 178.231 176.600 -0.010 0.000 0.951 35 E CA 0.358 56.770 56.400 0.020 0.000 0.843 35 E CB -0.378 29.358 29.700 0.060 0.000 0.807 35 E HN 0.347 nan 8.360 nan 0.000 0.467 36 Y N 0.045 120.246 120.300 -0.165 0.000 2.242 36 Y HA 0.082 4.632 4.550 -0.000 0.000 0.291 36 Y C -0.064 175.542 175.900 -0.491 0.000 1.137 36 Y CA 0.904 58.791 58.100 -0.355 0.000 1.181 36 Y CB 0.015 38.174 38.460 -0.502 0.000 0.989 36 Y HN -0.058 nan 8.280 nan 0.000 0.527 37 F N 2.357 122.126 119.950 -0.302 0.000 2.351 37 F HA 0.320 4.847 4.527 -0.000 0.000 0.362 37 F C 0.131 175.752 175.800 -0.298 0.000 1.131 37 F CA -0.395 57.370 58.000 -0.392 0.000 1.187 37 F CB 0.361 39.116 39.000 -0.408 0.000 1.434 37 F HN -0.080 nan 8.300 nan 0.000 0.553 38 Q N 2.028 121.745 119.800 -0.137 0.000 2.347 38 Q HA 0.487 4.827 4.340 -0.000 0.000 0.262 38 Q C 0.672 176.630 176.000 -0.069 0.000 0.980 38 Q CA -0.175 55.571 55.803 -0.096 0.000 0.867 38 Q CB 1.476 30.152 28.738 -0.103 0.000 1.242 38 Q HN 0.942 nan 8.270 nan 0.000 0.453 39 G N 3.907 112.678 108.800 -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 -0.482 174.401 174.900 -0.029 0.000 1.042 39 G CA 0.117 45.196 45.100 -0.035 0.000 0.791 39 G HN 0.521 nan 8.290 nan 0.000 0.502 40 L N -0.215 120.992 121.223 -0.026 0.000 2.349 40 L HA 0.405 4.745 4.340 -0.000 0.000 0.278 40 L C 1.592 178.448 176.870 -0.024 0.000 0.996 40 L CA -1.302 53.528 54.840 -0.016 0.000 0.825 40 L CB 1.800 43.866 42.059 0.012 0.000 1.243 40 L HN -0.070 nan 8.230 nan 0.000 0.412 41 V N 1.863 121.766 119.914 -0.018 0.000 2.667 41 V HA -0.103 4.017 4.120 -0.000 0.000 0.252 41 V C 2.281 178.364 176.094 -0.018 0.000 1.065 41 V CA 1.338 63.630 62.300 -0.014 0.000 1.083 41 V CB -0.669 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 0.234 120.717 120.500 -0.028 0.000 2.189 42 R HA -0.036 4.304 4.340 -0.000 0.000 0.223 42 R C 2.396 178.658 176.300 -0.063 0.000 1.092 42 R CA 1.059 57.134 56.100 -0.042 0.000 0.989 42 R CB -0.455 29.819 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 -0.086 0.000 1.852 43 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 43 A C 2.305 179.990 177.584 0.168 0.000 1.215 43 A CA 2.303 54.264 52.037 -0.127 0.000 0.641 43 A CB -1.113 17.743 19.000 -0.239 0.000 0.838 43 A HN 0.247 nan 8.150 nan 0.000 0.450 44 V N -2.231 117.771 119.914 0.146 0.000 2.568 44 V HA -0.101 4.019 4.120 -0.000 0.000 0.253 44 V C 2.474 178.613 176.094 0.075 0.000 1.072 44 V CA 2.047 64.449 62.300 0.170 0.000 1.084 44 V CB -1.691 30.195 31.823 0.104 0.000 0.676 44 V HN 0.641 nan 8.190 nan 0.000 0.469 45 A N 0.775 123.613 122.820 0.031 0.000 1.930 45 A HA 0.156 4.476 4.320 -0.000 0.000 0.217 45 A C 2.497 180.063 177.584 -0.029 0.000 1.175 45 A CA 1.923 53.959 52.037 -0.002 0.000 0.627 45 A CB -0.994 17.989 19.000 -0.029 0.000 0.815 45 A HN 0.994 nan 8.150 nan 0.000 0.443 46 A N -0.913 121.874 122.820 -0.055 0.000 2.076 46 A HA 0.022 4.342 4.320 -0.000 0.000 0.220 46 A C 1.484 179.001 177.584 -0.111 0.000 1.160 46 A CA 1.378 53.352 52.037 -0.105 0.000 0.653 46 A CB -0.345 18.569 19.000 -0.144 0.000 0.801 46 A HN 0.386 nan 8.150 nan 0.000 0.455 47 L N -0.499 120.655 121.223 -0.114 0.000 2.685 47 L HA 0.200 4.540 4.340 -0.000 0.000 0.233 47 L C 1.624 178.484 176.870 -0.017 0.000 1.173 47 L CA 0.615 55.377 54.840 -0.130 0.000 0.961 47 L CB -0.109 41.824 42.059 -0.211 0.000 1.217 47 L HN 0.383 nan 8.230 nan 0.000 0.478 48 E N 1.198 121.438 120.200 0.067 0.000 2.110 48 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 48 E C -0.626 176.053 176.600 0.131 0.000 0.988 48 E CA 1.412 57.904 56.400 0.152 0.000 0.804 48 E CB -0.672 29.199 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 -0.107 0.000 1.148 49 P CA 1.173 64.234 63.100 -0.065 0.000 0.822 49 P CB -0.064 31.652 31.700 0.027 0.000 0.784 50 L N -1.116 120.057 121.223 -0.084 0.000 2.291 50 L HA 0.010 4.350 4.340 -0.000 0.000 0.214 50 L C 2.705 179.556 176.870 -0.033 0.000 1.120 50 L CA 1.007 55.789 54.840 -0.096 0.000 0.799 50 L CB -0.626 41.374 42.059 -0.098 0.000 0.925 50 L HN -0.083 nan 8.230 nan 0.000 0.446 51 R N -0.086 120.403 120.500 -0.018 0.000 2.189 51 R HA 0.128 4.468 4.340 -0.000 0.000 0.203 51 R C 2.401 178.695 176.300 -0.009 0.000 1.012 51 R CA 0.784 56.885 56.100 0.002 0.000 1.015 51 R CB -0.161 30.148 30.300 0.015 0.000 0.938 51 R HN 0.226 nan 8.270 nan 0.000 0.472 52 A N 1.158 123.951 122.820 -0.045 0.000 2.014 52 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 52 A C 2.093 179.662 177.584 -0.025 0.000 1.163 52 A CA 1.324 53.315 52.037 -0.077 0.000 0.652 52 A CB -0.257 18.623 19.000 -0.201 0.000 0.808 52 A HN 0.218 nan 8.150 nan 0.000 0.449 53 V N -4.041 115.893 119.914 0.033 0.000 3.649 53 V HA 0.120 4.240 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 0.859 63.274 62.300 0.193 0.000 1.143 53 V CB -0.553 31.373 31.823 0.173 0.000 0.892 53 V HN 0.470 nan 8.190 nan 0.000 0.441 54 D N 0.242 120.684 120.400 0.070 0.000 3.079 54 D HA -0.184 4.456 4.640 -0.000 0.000 0.214 54 D C 0.630 176.977 176.300 0.079 0.000 1.145 54 D CA 1.395 55.432 54.000 0.061 0.000 0.958 54 D CB -1.561 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 0.489 123.369 122.820 0.101 0.000 3.232 55 A HA 0.527 4.847 4.320 -0.000 0.000 0.312 55 A C 1.321 178.988 177.584 0.139 0.000 1.185 55 A CA -0.442 51.685 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 1.337 122.607 121.223 0.078 0.000 1.932 56 L HA -0.001 4.339 4.340 -0.000 0.000 0.217 56 L C 1.642 178.557 176.870 0.074 0.000 1.077 56 L CA 1.730 56.605 54.840 0.058 0.000 0.765 56 L CB -0.103 41.980 42.059 0.040 0.000 0.888 56 L HN 0.539 nan 8.230 nan 0.000 0.433 57 G N -0.737 108.094 108.800 0.052 0.000 2.807 57 G HA2 0.346 4.306 3.960 -0.000 0.000 0.316 57 G HA3 0.346 4.306 3.960 -0.000 0.000 0.316 57 G C 0.375 175.273 174.900 -0.004 0.000 0.900 57 G CA -0.233 44.888 45.100 0.035 0.000 1.499 57 G HN 0.440 nan 8.290 nan 0.000 0.484 58 R N 1.622 122.110 120.500 -0.020 0.000 2.320 58 R HA 0.128 4.468 4.340 -0.000 0.000 0.218 58 R C -1.104 174.881 176.300 -0.524 0.000 0.694 58 R CA -0.176 55.782 56.100 -0.237 0.000 0.936 58 R CB 0.327 30.461 30.300 -0.277 0.000 1.574 58 R HN 0.389 nan 8.270 nan 0.000 0.463 59 F N 0.407 120.315 119.950 -0.069 0.000 2.569 59 F HA 0.396 4.923 4.527 0.000 0.000 0.312 59 F C -0.643 175.131 175.800 -0.043 0.000 1.109 59 F CA -0.912 57.037 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 -0.206 nan 8.300 nan 0.000 0.446 60 D N 2.937 123.432 120.400 0.159 0.000 2.443 60 D HA 0.451 5.091 4.640 -0.000 0.000 0.221 60 D C -0.330 176.068 176.300 0.162 0.000 1.097 60 D CA 0.019 54.095 54.000 0.127 0.000 0.865 60 D CB 1.478 42.331 40.800 0.087 0.000 1.034 60 D HN 0.558 nan 8.370 nan 0.000 0.511 61 A N 2.746 125.650 122.820 0.140 0.000 2.327 61 A HA 0.419 4.739 4.320 -0.000 0.000 0.283 61 A C -1.012 176.716 177.584 0.241 0.000 1.127 61 A CA -0.464 51.657 52.037 0.141 0.000 0.810 61 A CB 0.532 19.549 19.000 0.028 0.000 1.066 61 A HN 0.509 nan 8.150 nan 0.000 0.492 62 Y N 2.607 122.994 120.300 0.145 0.000 2.349 62 Y HA 0.614 5.164 4.550 0.000 0.000 0.324 62 Y C -1.543 174.514 175.900 0.260 0.000 1.005 62 Y CA -1.201 57.013 58.100 0.190 0.000 1.240 62 Y CB 0.790 39.370 38.460 0.199 0.000 1.117 62 Y HN 0.501 nan 8.280 nan 0.000 0.463 63 I N 4.350 124.783 120.570 -0.228 0.000 2.509 63 I HA 0.433 4.603 4.170 -0.000 0.000 0.293 63 I C -0.252 175.691 176.117 -0.289 0.000 1.020 63 I CA -0.378 60.793 61.300 -0.215 0.000 1.088 63 I CB 2.505 40.454 38.000 -0.085 0.000 1.267 63 I HN 0.566 nan 8.210 nan 0.000 0.430 64 T N 5.204 119.649 114.554 -0.181 0.000 3.154 64 T HA 0.307 4.657 4.350 -0.000 0.000 0.381 64 T C -0.590 174.086 174.700 -0.041 0.000 1.368 64 T CA -0.292 61.748 62.100 -0.101 0.000 1.155 64 T CB 0.485 69.355 68.868 0.003 0.000 1.120 64 T HN 0.329 nan 8.240 nan 0.000 0.570 65 V N 4.278 124.167 119.914 -0.041 0.000 2.364 65 V HA 0.742 4.862 4.120 -0.000 0.000 0.272 65 V C -0.248 175.847 176.094 0.000 0.000 1.036 65 V CA -0.456 61.842 62.300 -0.004 0.000 0.880 65 V CB 1.010 32.857 31.823 0.040 0.000 0.991 65 V HN 0.601 nan 8.190 nan 0.000 0.460 66 R N 4.665 125.173 120.500 0.013 0.000 2.832 66 R HA 0.867 5.207 4.340 -0.000 0.000 0.271 66 R C 0.164 176.480 176.300 0.027 0.000 0.996 66 R CA 0.631 56.741 56.100 0.016 0.000 0.977 66 R CB 1.647 31.957 30.300 0.017 0.000 1.168 66 R HN 1.523 nan 8.270 nan 0.000 0.482 67 G N 0.388 109.205 108.800 0.028 0.000 2.860 67 G HA2 0.298 4.258 3.960 -0.000 0.000 0.553 67 G HA3 0.298 4.258 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 -0.158 44.960 45.100 0.030 0.000 0.879 67 G HN 1.511 nan 8.290 nan 0.000 0.545 68 G N -1.287 107.534 108.800 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 1.281 176.210 174.900 0.048 0.000 1.367 68 G CA 0.774 45.897 45.100 0.039 0.000 0.879 68 G HN 2.538 nan 8.290 nan 0.000 0.563 69 G N -1.066 107.764 108.800 0.049 0.000 2.582 69 G HA2 0.530 4.490 3.960 -0.000 0.000 0.232 69 G HA3 0.530 4.490 3.960 -0.000 0.000 0.232 69 G C 1.083 176.033 174.900 0.083 0.000 1.458 69 G CA 0.951 46.083 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 0.004 4.324 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 1.748 58.099 56.287 0.108 0.000 0.951 70 K CB -0.681 31.837 32.500 0.030 0.000 0.738 70 K HN 0.324 nan 8.250 nan 0.000 0.443 71 S N -0.440 115.318 115.700 0.097 0.000 2.368 71 S HA -0.073 4.397 4.470 -0.000 0.000 0.225 71 S C 2.036 176.679 174.600 0.072 0.000 1.030 71 S CA 1.533 59.780 58.200 0.079 0.000 0.999 71 S CB -0.906 62.316 63.200 0.036 0.000 0.844 71 S HN 0.540 nan 8.310 nan 0.000 0.459 72 G N 0.573 109.411 108.800 0.064 0.000 2.475 72 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 72 G HA3 -0.236 3.724 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 0.870 46.000 45.100 0.049 0.000 0.755 72 G HN 0.638 nan 8.290 nan 0.000 0.565 73 Q N -0.305 119.572 119.800 0.128 0.000 2.119 73 Q HA 0.044 4.384 4.340 -0.000 0.000 0.201 73 Q C 2.600 178.699 176.000 0.164 0.000 0.972 73 Q CA 0.832 56.739 55.803 0.174 0.000 0.847 73 Q CB -0.150 28.763 28.738 0.292 0.000 0.903 73 Q HN 0.579 nan 8.270 nan 0.000 0.433 74 I N 0.899 121.556 120.570 0.144 0.000 2.315 74 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 74 I C 1.504 177.599 176.117 -0.038 0.000 1.117 74 I CA 0.866 62.169 61.300 0.005 0.000 1.404 74 I CB -0.275 37.689 38.000 -0.061 0.000 1.071 74 I HN 0.092 nan 8.210 nan 0.000 0.419 75 D N 1.237 121.622 120.400 -0.025 0.000 2.149 75 D HA -0.067 4.573 4.640 -0.000 0.000 0.201 75 D C 2.303 178.568 176.300 -0.057 0.000 0.972 75 D CA 1.393 55.357 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 0.318 nan 8.370 nan 0.000 0.476 76 A N 0.770 123.576 122.820 -0.023 0.000 1.898 76 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 76 A C 2.291 179.844 177.584 -0.051 0.000 1.181 76 A CA 0.823 52.842 52.037 -0.029 0.000 0.620 76 A CB -0.619 18.380 19.000 -0.003 0.000 0.819 76 A HN 0.208 nan 8.150 nan 0.000 0.442 77 I N -0.598 119.950 120.570 -0.038 0.000 2.676 77 I HA -0.175 3.995 4.170 -0.000 0.000 0.259 77 I C 2.386 178.449 176.117 -0.089 0.000 1.194 77 I CA 1.353 62.614 61.300 -0.065 0.000 1.473 77 I CB -0.223 37.758 38.000 -0.032 0.000 1.096 77 I HN 0.395 nan 8.210 nan 0.000 0.443 78 K N 1.501 121.845 120.400 -0.092 0.000 2.026 78 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 78 K C 2.182 178.736 176.600 -0.076 0.000 1.048 78 K CA 1.348 57.567 56.287 -0.114 0.000 0.929 78 K CB 0.026 32.417 32.500 -0.181 0.000 0.713 78 K HN 0.257 nan 8.250 nan 0.000 0.439 79 L N 0.449 121.623 121.223 -0.081 0.000 2.307 79 L HA 0.079 4.419 4.340 -0.000 0.000 0.211 79 L C 2.026 178.867 176.870 -0.050 0.000 1.099 79 L CA 1.540 56.357 54.840 -0.038 0.000 0.816 79 L CB -1.048 40.979 42.059 -0.053 0.000 0.952 79 L HN 0.384 nan 8.230 nan 0.000 0.455 80 G N 1.042 109.786 108.800 -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 1.592 176.385 174.900 -0.178 0.000 1.183 80 G CA 1.127 46.130 45.100 -0.162 0.000 0.776 80 G HN 0.412 nan 8.290 nan 0.000 0.552 81 I N 1.548 122.034 120.570 -0.141 0.000 2.361 81 I HA -0.169 4.001 4.170 -0.000 0.000 0.251 81 I C 3.265 179.323 176.117 -0.100 0.000 1.133 81 I CA 0.780 61.994 61.300 -0.144 0.000 1.413 81 I CB -0.244 37.671 38.000 -0.141 0.000 1.073 81 I HN 0.253 nan 8.210 nan 0.000 0.424 82 A N 1.127 123.936 122.820 -0.019 0.000 1.908 82 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 82 A C 2.393 179.971 177.584 -0.010 0.000 1.181 82 A CA 1.528 53.585 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 0.346 nan 8.150 nan 0.000 0.445 83 R N -0.767 119.711 120.500 -0.036 0.000 2.189 83 R HA 0.083 4.423 4.340 -0.000 0.000 0.218 83 R C 2.319 178.600 176.300 -0.032 0.000 1.074 83 R CA 0.772 56.850 56.100 -0.036 0.000 0.991 83 R CB -0.284 29.976 30.300 -0.065 0.000 0.883 83 R HN 0.540 nan 8.270 nan 0.000 0.457 84 A N 1.751 124.528 122.820 -0.072 0.000 1.835 84 A HA -0.117 4.203 4.320 -0.000 0.000 0.213 84 A C 2.083 179.731 177.584 0.107 0.000 1.210 84 A CA 1.012 53.042 52.037 -0.013 0.000 0.605 84 A CB -0.473 18.465 19.000 -0.103 0.000 0.860 84 A HN 0.266 nan 8.150 nan 0.000 0.447 85 L N -1.614 119.579 121.223 -0.049 0.000 2.353 85 L HA 0.038 4.378 4.340 -0.000 0.000 0.220 85 L C 1.867 178.756 176.870 0.031 0.000 1.133 85 L CA 1.469 56.243 54.840 -0.110 0.000 0.798 85 L CB -1.004 40.850 42.059 -0.341 0.000 0.922 85 L HN 0.084 nan 8.230 nan 0.000 0.445 86 V N -0.653 119.292 119.914 0.052 0.000 3.174 86 V HA -0.063 4.057 4.120 -0.000 0.000 0.254 86 V C 2.524 178.669 176.094 0.085 0.000 1.120 86 V CA 1.117 63.457 62.300 0.066 0.000 1.114 86 V CB 0.082 31.930 31.823 0.042 0.000 0.756 86 V HN 0.734 nan 8.190 nan 0.000 0.467 87 Q N -0.754 119.121 119.800 0.125 0.000 2.291 87 Q HA -0.174 4.166 4.340 -0.000 0.000 0.206 87 Q C 0.460 176.463 176.000 0.006 0.000 0.976 87 Q CA 1.660 57.521 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 -0.487 119.813 120.300 -0.001 0.000 2.696 88 Y HA 0.343 4.893 4.550 -0.000 0.000 0.255 88 Y C -0.799 175.123 175.900 0.036 0.000 1.103 88 Y CA -0.587 57.482 58.100 -0.052 0.000 1.126 88 Y CB 0.907 39.168 38.460 -0.333 0.000 1.197 88 Y HN -0.046 nan 8.280 nan 0.000 0.574 89 N N 0.481 119.255 118.700 0.123 0.000 2.946 89 N HA 0.119 4.859 4.740 -0.000 0.000 0.213 89 N C -2.446 173.164 175.510 0.167 0.000 1.440 89 N CA -0.783 52.349 53.050 0.137 0.000 0.745 89 N CB 1.503 39.962 38.487 -0.047 0.000 1.471 89 N HN -0.007 nan 8.380 nan 0.000 0.569 90 P HA -0.110 nan 4.420 nan 0.000 0.216 90 P C 0.483 177.840 177.300 0.096 0.000 1.150 90 P CA 1.242 64.388 63.100 0.077 0.000 0.837 90 P CB 0.639 32.365 31.700 0.043 0.000 0.786 91 D N -1.185 119.299 120.400 0.140 0.000 2.183 91 D HA -0.121 4.519 4.640 -0.000 0.000 0.203 91 D C 1.658 177.972 176.300 0.023 0.000 0.969 91 D CA 0.974 55.014 54.000 0.067 0.000 0.842 91 D CB -0.875 39.950 40.800 0.043 0.000 0.957 91 D HN 0.255 nan 8.370 nan 0.000 0.484 92 Y N 0.354 120.647 120.300 -0.011 0.000 2.578 92 Y HA 0.070 4.620 4.550 0.000 0.000 0.297 92 Y C 2.208 178.074 175.900 -0.058 0.000 1.176 92 Y CA 0.229 58.306 58.100 -0.038 0.000 1.315 92 Y CB -0.081 38.358 38.460 -0.035 0.000 1.031 92 Y HN -0.129 nan 8.280 nan 0.000 0.524 93 R N -0.035 120.512 120.500 0.078 0.000 2.210 93 R HA 0.138 4.478 4.340 -0.000 0.000 0.203 93 R C 1.901 178.195 176.300 -0.010 0.000 1.010 93 R CA 0.740 56.856 56.100 0.026 0.000 1.008 93 R CB -0.032 30.287 30.300 0.032 0.000 0.923 93 R HN 0.155 nan 8.270 nan 0.000 0.469 94 A N 0.968 123.773 122.820 -0.026 0.000 2.235 94 A HA -0.025 4.295 4.320 -0.000 0.000 0.208 94 A C 1.012 178.555 177.584 -0.070 0.000 1.172 94 A CA 0.691 52.703 52.037 -0.043 0.000 0.786 94 A CB 0.005 18.978 19.000 -0.046 0.000 0.804 94 A HN 0.411 nan 8.150 nan 0.000 0.479 95 K N -2.836 117.510 120.400 -0.091 0.000 2.558 95 K HA 0.344 4.664 4.320 -0.000 0.000 0.215 95 K C 0.765 177.277 176.600 -0.146 0.000 1.298 95 K CA 0.089 56.304 56.287 -0.119 0.000 1.008 95 K CB -0.358 32.042 32.500 -0.167 0.000 1.073 95 K HN 0.087 nan 8.250 nan 0.000 0.606 96 L N 0.919 122.059 121.223 -0.139 0.000 2.286 96 L HA 0.347 4.687 4.340 -0.000 0.000 0.203 96 L C 2.112 178.916 176.870 -0.110 0.000 1.068 96 L CA 1.383 56.078 54.840 -0.242 0.000 0.811 96 L CB -0.057 41.883 42.059 -0.197 0.000 0.989 96 L HN 0.109 nan 8.230 nan 0.000 0.467 97 K N 0.324 120.709 120.400 -0.026 0.000 2.026 97 K HA -0.061 4.259 4.320 -0.000 0.000 0.208 97 K C -0.720 175.902 176.600 0.037 0.000 1.048 97 K CA 1.736 58.041 56.287 0.030 0.000 0.929 97 K CB -1.378 31.134 32.500 0.019 0.000 0.713 97 K HN 0.185 nan 8.250 nan 0.000 0.439 98 P HA -0.137 nan 4.420 nan 0.000 0.218 98 P C 0.784 178.105 177.300 0.035 0.000 1.149 98 P CA 0.766 63.872 63.100 0.011 0.000 0.817 98 P CB 0.101 31.792 31.700 -0.014 0.000 0.785 99 L N -0.955 120.288 121.223 0.034 0.000 2.645 99 L HA 0.221 4.561 4.340 -0.000 0.000 0.235 99 L C 0.520 177.577 176.870 0.312 0.000 1.150 99 L CA 0.675 55.579 54.840 0.106 0.000 0.911 99 L CB -1.769 40.279 42.059 -0.019 0.000 1.077 99 L HN 0.136 nan 8.230 nan 0.000 0.438 100 G N 0.209 109.150 108.800 0.235 0.000 2.331 100 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.254 100 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.254 100 G C 0.203 175.311 174.900 0.347 0.000 0.879 100 G CA 0.439 45.669 45.100 0.217 0.000 1.287 100 G HN 0.477 nan 8.290 nan 0.000 0.383 101 F N 0.032 119.971 119.950 -0.018 0.000 2.658 101 F HA 0.299 4.826 4.527 -0.000 0.000 0.293 101 F C 1.722 177.507 175.800 -0.025 0.000 0.986 101 F CA -0.442 57.543 58.000 -0.024 0.000 1.182 101 F CB 0.358 39.341 39.000 -0.027 0.000 0.965 101 F HN 0.229 nan 8.300 nan 0.000 0.659 102 L N 2.493 123.815 121.223 0.165 0.000 2.395 102 L HA 0.256 4.596 4.340 -0.000 0.000 0.268 102 L C -0.945 175.948 176.870 0.038 0.000 1.223 102 L CA 0.404 55.291 54.840 0.079 0.000 1.093 102 L CB -0.696 41.401 42.059 0.064 0.000 1.349 102 L HN 0.047 nan 8.230 nan 0.000 0.427 103 T N 0.229 114.791 114.554 0.012 0.000 3.193 103 T HA 0.170 4.520 4.350 -0.000 0.000 0.332 103 T C 0.632 175.321 174.700 -0.019 0.000 1.208 103 T CA -0.760 61.338 62.100 -0.004 0.000 1.080 103 T CB 2.309 71.171 68.868 -0.009 0.000 1.180 103 T HN 0.255 nan 8.240 nan 0.000 0.469 104 R N 1.487 121.979 120.500 -0.013 0.000 2.357 104 R HA -0.024 4.316 4.340 -0.000 0.000 0.202 104 R C -0.128 176.159 176.300 -0.022 0.000 1.047 104 R CA 0.552 56.642 56.100 -0.017 0.000 1.034 104 R CB -0.499 29.795 30.300 -0.009 0.000 0.875 104 R HN 0.865 nan 8.270 nan 0.000 0.473 105 D N -1.291 119.095 120.400 -0.024 0.000 3.729 105 D HA -0.174 4.466 4.640 -0.000 0.000 0.242 105 D C 0.639 176.929 176.300 -0.017 0.000 1.091 105 D CA 0.737 54.721 54.000 -0.027 0.000 1.096 105 D CB -0.737 40.041 40.800 -0.037 0.000 0.901 105 D HN 0.267 nan 8.370 nan 0.000 0.416 106 A N 4.034 126.846 122.820 -0.013 0.000 2.032 106 A HA -0.195 4.125 4.320 -0.000 0.000 0.221 106 A C 1.277 178.857 177.584 -0.008 0.000 1.165 106 A CA 1.344 53.377 52.037 -0.008 0.000 0.645 106 A CB -0.120 18.877 19.000 -0.006 0.000 0.807 106 A HN 0.587 nan 8.150 nan 0.000 0.453 107 R N -0.027 120.467 120.500 -0.011 0.000 2.513 107 R HA 0.225 4.565 4.340 -0.000 0.000 0.333 107 R C -0.454 175.842 176.300 -0.007 0.000 0.925 107 R CA 0.609 56.703 56.100 -0.009 0.000 1.072 107 R CB -0.284 30.008 30.300 -0.013 0.000 0.914 107 R HN 0.406 nan 8.270 nan 0.000 0.408 108 V N -0.445 119.467 119.914 -0.003 0.000 3.114 108 V HA 0.501 4.621 4.120 -0.000 0.000 0.308 108 V C 0.139 176.234 176.094 0.002 0.000 1.168 108 V CA -1.408 60.892 62.300 -0.000 0.000 1.015 108 V CB 1.780 33.603 31.823 0.001 0.000 1.050 108 V HN 0.417 nan 8.190 nan 0.000 0.433 109 V N 0.417 120.333 119.914 0.004 0.000 2.655 109 V HA 0.508 4.628 4.120 -0.000 0.000 0.300 109 V C 0.248 176.346 176.094 0.007 0.000 1.044 109 V CA 0.089 62.393 62.300 0.006 0.000 1.095 109 V CB 0.327 32.155 31.823 0.009 0.000 0.952 109 V HN 1.244 nan 8.190 nan 0.000 0.485 110 E N 4.652 124.856 120.200 0.006 0.000 2.231 110 E HA 0.408 4.758 4.350 -0.000 0.000 0.277 110 E C 0.145 176.751 176.600 0.010 0.000 0.999 110 E CA -1.034 55.370 56.400 0.007 0.000 0.827 110 E CB 1.396 31.098 29.700 0.002 0.000 1.101 110 E HN 0.800 nan 8.360 nan 0.000 0.393 111 R N 2.256 122.764 120.500 0.013 0.000 2.678 111 R HA -0.072 4.268 4.340 -0.000 0.000 0.264 111 R C -0.114 176.197 176.300 0.018 0.000 0.995 111 R CA -0.096 56.016 56.100 0.019 0.000 1.098 111 R CB 0.631 30.946 30.300 0.025 0.000 0.949 111 R HN 0.513 nan 8.270 nan 0.000 0.422 112 K N 4.354 124.769 120.400 0.025 0.000 2.338 112 K HA 0.034 4.354 4.320 -0.000 0.000 0.290 112 K C -0.727 175.890 176.600 0.028 0.000 1.069 112 K CA -0.065 56.237 56.287 0.025 0.000 0.941 112 K CB 0.537 33.057 32.500 0.033 0.000 1.023 112 K HN 0.418 nan 8.250 nan 0.000 0.477 113 K N 4.471 124.867 120.400 -0.006 0.000 2.401 113 K HA -0.015 4.305 4.320 -0.000 0.000 0.278 113 K C 0.282 176.851 176.600 -0.051 0.000 1.018 113 K CA -0.197 56.058 56.287 -0.054 0.000 0.981 113 K CB -0.062 32.357 32.500 -0.135 0.000 0.933 113 K HN 0.441 nan 8.250 nan 0.000 0.477 114 Y N -1.164 119.125 120.300 -0.020 0.000 2.379 114 Y HA 0.348 4.898 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 0.095 58.176 58.100 -0.031 0.000 1.405 114 Y CB 0.597 39.042 38.460 -0.024 0.000 1.310 114 Y HN 0.847 nan 8.280 nan 0.000 0.569 115 G N 1.425 110.258 108.800 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 0.406 175.242 174.900 -0.107 0.000 1.053 115 G CA 0.311 45.391 45.100 -0.034 0.000 0.625 115 G HN 0.625 nan 8.290 nan 0.000 0.511 116 K N -0.643 119.681 120.400 -0.127 0.000 2.583 116 K HA 0.658 4.978 4.320 -0.000 0.000 0.263 116 K C 0.888 177.394 176.600 -0.156 0.000 1.038 116 K CA -0.552 55.673 56.287 -0.103 0.000 1.031 116 K CB 0.149 32.614 32.500 -0.059 0.000 1.399 116 K HN 0.208 nan 8.250 nan 0.000 0.531 117 H N 0.224 119.294 119.070 0.000 0.000 2.594 117 H HA 0.253 4.809 4.556 -0.000 0.000 0.274 117 H C -0.095 175.237 175.328 0.006 0.000 0.982 117 H CA 0.560 56.613 56.048 0.009 0.000 1.228 117 H CB 1.007 30.775 29.762 0.009 0.000 1.447 117 H HN 0.258 nan 8.280 nan 0.000 0.485 118 K N 0.159 120.631 120.400 0.120 0.000 3.350 118 K HA 0.379 4.699 4.320 -0.000 0.000 0.167 118 K C 0.151 176.771 176.600 0.033 0.000 1.058 118 K CA 0.431 56.758 56.287 0.067 0.000 0.783 118 K CB 1.753 34.289 32.500 0.061 0.000 0.872 118 K HN 0.201 nan 8.250 nan 0.000 0.561 119 A N 0.430 123.259 122.820 0.016 0.000 4.284 119 A HA -0.348 3.972 4.320 -0.000 0.000 0.264 119 A C 1.401 178.977 177.584 -0.014 0.000 0.856 119 A CA 2.373 54.407 52.037 -0.004 0.000 1.165 119 A CB -0.925 18.076 19.000 0.003 0.000 1.059 119 A HN 0.590 nan 8.150 nan 0.000 0.803 120 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 0.743 177.050 176.300 0.010 0.000 0.681 120 R CA -0.169 55.928 56.100 -0.005 0.000 1.259 120 R CB 0.015 30.312 30.300 -0.004 0.000 1.619 120 R HN 0.326 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 0.087 4.427 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 0.103 30.428 30.300 0.040 0.000 0.914 121 R HN 0.252 nan 8.270 nan 0.000 0.408 122 A N 7.490 130.354 122.820 0.074 0.000 2.282 122 A HA 0.590 4.910 4.320 -0.000 0.000 0.319 122 A C -2.065 175.625 177.584 0.176 0.000 1.121 122 A CA -1.537 50.562 52.037 0.104 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 -0.003 nan 4.420 nan 0.000 0.268 123 P C -0.708 176.686 177.300 0.157 0.000 1.208 123 P CA 0.042 63.308 63.100 0.277 0.000 0.777 123 P CB 0.312 32.152 31.700 0.233 0.000 0.875 124 Q N 1.308 121.172 119.800 0.107 0.000 2.256 124 Q HA -0.056 4.284 4.340 -0.000 0.000 0.281 124 Q C -0.096 175.973 176.000 0.114 0.000 1.162 124 Q CA 0.416 56.271 55.803 0.087 0.000 0.943 124 Q CB -0.366 28.395 28.738 0.037 0.000 1.195 124 Q HN 0.451 nan 8.270 nan 0.000 0.403 125 Y N 2.809 123.121 120.300 0.021 0.000 2.497 125 Y HA 0.043 4.593 4.550 -0.000 0.000 0.334 125 Y C -0.022 175.885 175.900 0.012 0.000 1.199 125 Y CA 0.413 58.523 58.100 0.016 0.000 1.425 125 Y CB 0.601 39.068 38.460 0.011 0.000 1.291 125 Y HN 0.627 nan 8.280 nan 0.000 0.562 126 S N 4.904 120.139 115.700 -0.775 0.000 2.596 126 S HA 0.376 4.846 4.470 -0.000 0.000 0.270 126 S C -0.486 173.698 174.600 -0.694 0.000 1.155 126 S CA -0.856 56.979 58.200 -0.608 0.000 0.827 126 S CB 2.103 65.153 63.200 -0.250 0.000 1.130 126 S HN 0.782 nan 8.310 nan 0.000 0.467 127 K N -0.097 120.067 120.400 -0.393 0.000 2.548 127 K HA 0.231 4.551 4.320 -0.000 0.000 0.209 127 K C 0.130 176.656 176.600 -0.124 0.000 1.420 127 K CA -0.267 55.878 56.287 -0.237 0.000 0.985 127 K CB 0.143 32.542 32.500 -0.167 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