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 1xhd_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXIYPYKE KKPKIASSAF IADYVTITGD VYVGEESSIW FNTVIRGDVS DATA SEQUENCE PTIIGDRVNV QDQCTLHQSP QYPLILEDDV TVGHQVILHS CHIKKDALIG DATA SEQUENCE XGSIILDGAE IGEGAFIGAG SLVSQGKKIP PNTLAFGRPA KVIRELTAED DATA SEQUENCE RKDXERIRTQ YVEKGQYYKS LQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.559 174.600 -0.068 0.000 1.055 -2 S CA 0.000 58.157 58.200 -0.072 0.000 1.107 -2 S CB 0.000 63.149 63.200 -0.084 0.000 0.593 -1 N N 2.962 121.605 118.700 -0.095 0.000 2.699 -1 N HA 0.565 5.305 4.740 0.000 0.000 0.317 -1 N C -0.444 174.987 175.510 -0.130 0.000 1.661 -1 N CA 0.185 53.178 53.050 -0.095 0.000 0.979 -1 N CB 0.592 38.993 38.487 -0.143 0.000 1.329 -1 N HN 0.729 nan 8.380 nan 0.000 0.497 3 Y N 6.214 126.508 120.300 -0.009 0.000 2.485 3 Y HA 0.635 5.185 4.550 -0.000 0.000 0.345 3 Y C -2.105 173.806 175.900 0.019 0.000 0.998 3 Y CA -2.143 55.962 58.100 0.009 0.000 1.059 3 Y CB 1.940 40.417 38.460 0.030 0.000 1.234 3 Y HN 0.290 nan 8.280 nan 0.000 0.461 4 P HA 0.033 nan 4.420 nan 0.000 0.274 4 P C -1.415 175.994 177.300 0.181 0.000 1.237 4 P CA -0.031 63.147 63.100 0.129 0.000 0.793 4 P CB 1.085 32.825 31.700 0.067 0.000 0.977 5 Y N 3.091 123.413 120.300 0.037 0.000 2.376 5 Y HA 0.241 4.791 4.550 0.000 0.000 0.326 5 Y C 0.700 176.610 175.900 0.016 0.000 0.970 5 Y CA -0.218 57.896 58.100 0.023 0.000 1.248 5 Y CB 0.464 38.939 38.460 0.026 0.000 1.117 5 Y HN 0.423 nan 8.280 nan 0.000 0.476 6 K N 1.636 121.733 120.400 -0.504 0.000 1.791 6 K HA -0.280 4.040 4.320 0.000 0.000 0.140 6 K C 1.131 177.650 176.600 -0.134 0.000 1.312 6 K CA 1.682 57.759 56.287 -0.351 0.000 0.382 6 K CB -1.020 31.227 32.500 -0.421 0.000 0.635 6 K HN 0.832 nan 8.250 nan 0.000 0.838 7 E N 2.678 122.831 120.200 -0.080 0.000 2.489 7 E HA 0.004 4.354 4.350 0.000 0.000 0.193 7 E C -0.221 176.381 176.600 0.004 0.000 1.057 7 E CA 0.771 57.154 56.400 -0.029 0.000 0.866 7 E CB 0.242 29.930 29.700 -0.019 0.000 0.916 7 E HN 0.207 nan 8.360 nan 0.000 0.500 8 K N 1.364 121.780 120.400 0.026 0.000 2.159 8 K HA 0.440 4.760 4.320 0.000 0.000 0.266 8 K C -0.572 176.047 176.600 0.031 0.000 0.975 8 K CA -0.771 55.542 56.287 0.042 0.000 0.865 8 K CB 2.056 34.605 32.500 0.081 0.000 1.087 8 K HN -0.107 nan 8.250 nan 0.000 0.446 9 K N 2.416 122.808 120.400 -0.014 0.000 2.318 9 K HA 0.474 4.794 4.320 0.000 0.000 0.249 9 K C -2.742 173.783 176.600 -0.126 0.000 0.942 9 K CA -2.189 54.075 56.287 -0.039 0.000 0.808 9 K CB 1.323 33.801 32.500 -0.036 0.000 1.189 9 K HN 0.141 nan 8.250 nan 0.000 0.428 10 P HA 0.056 nan 4.420 nan 0.000 0.266 10 P C -1.188 175.953 177.300 -0.264 0.000 1.195 10 P CA 0.029 63.000 63.100 -0.216 0.000 0.768 10 P CB 0.444 32.063 31.700 -0.135 0.000 0.838 11 K N 4.031 124.179 120.400 -0.420 0.000 2.389 11 K HA 0.463 4.783 4.320 0.000 0.000 0.261 11 K C -0.343 176.149 176.600 -0.180 0.000 1.014 11 K CA -0.248 55.855 56.287 -0.308 0.000 0.920 11 K CB 1.006 33.257 32.500 -0.417 0.000 1.149 11 K HN 0.455 nan 8.250 nan 0.000 0.444 12 I N 1.983 122.488 120.570 -0.110 0.000 2.418 12 I HA 0.269 4.439 4.170 0.000 0.000 0.287 12 I C 0.336 176.428 176.117 -0.042 0.000 1.008 12 I CA -1.059 60.196 61.300 -0.075 0.000 1.104 12 I CB 1.931 39.874 38.000 -0.095 0.000 1.264 12 I HN 0.501 nan 8.210 nan 0.000 0.438 13 A N 4.158 126.968 122.820 -0.016 0.000 2.531 13 A HA 0.119 4.439 4.320 0.000 0.000 0.236 13 A C 1.286 178.864 177.584 -0.011 0.000 1.062 13 A CA 0.108 52.144 52.037 -0.002 0.000 0.760 13 A CB 0.197 19.205 19.000 0.014 0.000 0.995 13 A HN 0.840 nan 8.150 nan 0.000 0.501 14 S N 1.060 116.755 115.700 -0.007 0.000 2.419 14 S HA -0.150 4.320 4.470 0.000 0.000 0.233 14 S C 2.000 176.599 174.600 -0.002 0.000 1.016 14 S CA 1.632 59.826 58.200 -0.010 0.000 0.974 14 S CB -0.247 62.949 63.200 -0.007 0.000 0.786 14 S HN 1.127 nan 8.310 nan 0.000 0.492 15 S N 1.041 116.746 115.700 0.008 0.000 2.558 15 S HA 0.460 4.930 4.470 0.000 0.000 0.217 15 S C 0.677 175.296 174.600 0.032 0.000 0.975 15 S CA -0.015 58.197 58.200 0.020 0.000 0.912 15 S CB -0.187 63.028 63.200 0.025 0.000 0.776 15 S HN 0.442 nan 8.310 nan 0.000 0.526 16 A N 1.911 124.742 122.820 0.018 0.000 2.407 16 A HA 0.546 4.866 4.320 0.000 0.000 0.248 16 A C -0.440 177.164 177.584 0.033 0.000 1.082 16 A CA -0.448 51.600 52.037 0.019 0.000 0.785 16 A CB -0.170 18.817 19.000 -0.022 0.000 1.020 16 A HN 0.529 nan 8.150 nan 0.000 0.489 17 F N 4.069 123.928 119.950 -0.153 0.000 2.405 17 F HA 0.561 5.088 4.527 0.000 0.000 0.355 17 F C -0.677 174.922 175.800 -0.334 0.000 1.121 17 F CA -1.580 56.270 58.000 -0.250 0.000 1.112 17 F CB 0.724 39.533 39.000 -0.318 0.000 1.126 17 F HN 0.297 nan 8.300 nan 0.000 0.481 18 I N 6.987 127.081 120.570 -0.793 0.000 2.390 18 I HA 0.370 4.540 4.170 0.000 0.000 0.283 18 I C 0.504 175.922 176.117 -1.164 0.000 1.016 18 I CA -0.703 60.083 61.300 -0.857 0.000 1.151 18 I CB 0.373 38.112 38.000 -0.436 0.000 1.293 18 I HN 0.749 nan 8.210 nan 0.000 0.458 19 A N 6.067 127.932 122.820 -1.590 0.000 2.346 19 A HA 0.222 4.542 4.320 0.000 0.000 0.255 19 A C 0.278 177.430 177.584 -0.721 0.000 1.113 19 A CA -0.343 50.826 52.037 -1.446 0.000 0.798 19 A CB 0.200 18.069 19.000 -1.885 0.000 1.073 19 A HN 0.667 nan 8.150 nan 0.000 0.502 20 D N -0.651 119.451 120.400 -0.497 0.000 2.399 20 D HA 0.229 4.869 4.640 0.000 0.000 0.241 20 D C -0.355 175.812 176.300 -0.221 0.000 1.133 20 D CA 0.907 54.690 54.000 -0.363 0.000 0.890 20 D CB 0.091 40.634 40.800 -0.428 0.000 1.201 20 D HN 0.470 nan 8.370 nan 0.000 0.432 21 Y N -2.184 118.133 120.300 0.028 0.000 4.668 21 Y HA -0.241 4.309 4.550 -0.000 0.000 0.234 21 Y C 0.168 176.066 175.900 -0.003 0.000 1.056 21 Y CA -0.002 58.121 58.100 0.038 0.000 2.025 21 Y CB -2.228 36.292 38.460 0.099 0.000 1.613 21 Y HN 0.115 nan 8.280 nan 0.000 0.653 22 V N 0.716 120.635 119.914 0.009 0.000 2.607 22 V HA 0.468 4.588 4.120 0.000 0.000 0.289 22 V C 0.776 176.853 176.094 -0.027 0.000 1.053 22 V CA -0.161 62.112 62.300 -0.045 0.000 0.996 22 V CB 1.869 33.579 31.823 -0.187 0.000 0.995 22 V HN 0.249 nan 8.190 nan 0.000 0.476 23 T N 6.255 120.808 114.554 -0.001 0.000 2.792 23 T HA 0.667 5.017 4.350 0.000 0.000 0.280 23 T C -0.482 174.221 174.700 0.005 0.000 0.990 23 T CA -0.121 61.991 62.100 0.020 0.000 0.960 23 T CB 0.712 69.626 68.868 0.076 0.000 0.939 23 T HN 0.388 nan 8.240 nan 0.000 0.439 24 I N 3.428 123.994 120.570 -0.006 0.000 2.466 24 I HA 0.496 4.666 4.170 0.000 0.000 0.289 24 I C 0.237 176.375 176.117 0.035 0.000 1.026 24 I CA -0.762 60.534 61.300 -0.008 0.000 1.078 24 I CB 2.248 40.213 38.000 -0.058 0.000 1.249 24 I HN 0.645 nan 8.210 nan 0.000 0.429 25 T N 1.622 116.213 114.554 0.061 0.000 2.907 25 T HA 0.827 5.177 4.350 0.000 0.000 0.292 25 T C 0.384 175.133 174.700 0.081 0.000 1.043 25 T CA 0.084 62.250 62.100 0.111 0.000 1.003 25 T CB 1.991 70.957 68.868 0.164 0.000 1.084 25 T HN 1.124 nan 8.240 nan 0.000 0.483 26 G N 2.185 111.056 108.800 0.119 0.000 2.556 26 G HA2 -0.248 3.712 3.960 0.000 0.000 0.283 26 G HA3 -0.248 3.712 3.960 0.000 0.000 0.283 26 G C -0.152 174.777 174.900 0.049 0.000 1.177 26 G CA 0.435 45.617 45.100 0.137 0.000 0.978 26 G HN 1.080 nan 8.290 nan 0.000 0.554 27 D N 0.969 121.410 120.400 0.070 0.000 2.619 27 D HA 0.485 5.125 4.640 0.000 0.000 0.224 27 D C -0.034 176.317 176.300 0.086 0.000 1.133 27 D CA 0.085 54.138 54.000 0.088 0.000 1.017 27 D CB -0.066 40.808 40.800 0.124 0.000 1.077 27 D HN 0.470 nan 8.370 nan 0.000 0.503 28 V N 2.901 122.781 119.914 -0.057 0.000 2.709 28 V HA 0.413 4.533 4.120 0.000 0.000 0.308 28 V C -0.843 175.091 176.094 -0.268 0.000 1.062 28 V CA -0.859 61.418 62.300 -0.040 0.000 0.901 28 V CB 1.641 33.433 31.823 -0.051 0.000 1.003 28 V HN 0.133 nan 8.190 nan 0.000 0.425 29 Y N 2.537 122.825 120.300 -0.020 0.000 2.391 29 Y HA 0.734 5.284 4.550 0.000 0.000 0.341 29 Y C -0.250 175.634 175.900 -0.025 0.000 0.965 29 Y CA -0.951 57.137 58.100 -0.020 0.000 1.067 29 Y CB 2.387 40.836 38.460 -0.019 0.000 1.199 29 Y HN 0.364 nan 8.280 nan 0.000 0.450 30 V N 3.050 123.000 119.914 0.059 0.000 2.483 30 V HA 0.658 4.778 4.120 0.000 0.000 0.297 30 V C 0.332 176.447 176.094 0.036 0.000 1.027 30 V CA -0.810 61.507 62.300 0.027 0.000 0.855 30 V CB 1.499 33.307 31.823 -0.025 0.000 0.995 30 V HN 0.961 nan 8.190 nan 0.000 0.424 31 G N 2.777 111.602 108.800 0.040 0.000 2.543 31 G HA2 0.440 4.400 3.960 0.000 0.000 0.290 31 G HA3 0.440 4.400 3.960 0.000 0.000 0.290 31 G C -0.251 174.669 174.900 0.033 0.000 1.310 31 G CA -0.556 44.569 45.100 0.041 0.000 1.025 31 G HN 0.704 nan 8.290 nan 0.000 0.502 32 E N 0.164 120.385 120.200 0.035 0.000 2.415 32 E HA 0.117 4.467 4.350 0.000 0.000 0.263 32 E C 0.006 176.634 176.600 0.046 0.000 0.995 32 E CA 0.424 56.845 56.400 0.035 0.000 0.915 32 E CB 0.518 30.238 29.700 0.033 0.000 0.951 32 E HN 0.636 nan 8.360 nan 0.000 0.449 33 E N 0.202 120.433 120.200 0.052 0.000 3.370 33 E HA -0.204 4.146 4.350 0.000 0.000 0.291 33 E C -0.518 176.141 176.600 0.098 0.000 0.916 33 E CA 0.323 56.767 56.400 0.074 0.000 0.981 33 E CB -0.967 28.778 29.700 0.074 0.000 1.498 33 E HN 0.328 nan 8.360 nan 0.000 0.452 34 S N 0.299 116.044 115.700 0.076 0.000 2.603 34 S HA 0.400 4.870 4.470 0.000 0.000 0.268 34 S C 0.099 174.752 174.600 0.087 0.000 1.317 34 S CA -0.067 58.182 58.200 0.082 0.000 1.012 34 S CB 1.418 64.645 63.200 0.045 0.000 0.926 34 S HN 0.336 nan 8.310 nan 0.000 0.539 35 S N 1.408 117.178 115.700 0.116 0.000 2.614 35 S HA 0.609 5.079 4.470 0.000 0.000 0.288 35 S C -1.091 173.460 174.600 -0.082 0.000 1.137 35 S CA -0.879 57.350 58.200 0.049 0.000 0.992 35 S CB 0.678 64.079 63.200 0.336 0.000 1.026 35 S HN 0.409 nan 8.310 nan 0.000 0.486 36 I N 2.869 123.199 120.570 -0.401 0.000 2.382 36 I HA 0.410 4.580 4.170 0.000 0.000 0.285 36 I C -0.770 174.998 176.117 -0.582 0.000 1.007 36 I CA -0.700 60.412 61.300 -0.312 0.000 1.142 36 I CB 0.320 38.157 38.000 -0.270 0.000 1.289 36 I HN 0.790 nan 8.210 nan 0.000 0.453 37 W N 4.685 125.857 121.300 -0.213 0.000 2.260 37 W HA 0.457 5.117 4.660 0.000 0.000 0.366 37 W C 0.260 176.656 176.519 -0.206 0.000 1.315 37 W CA -0.314 56.897 57.345 -0.225 0.000 1.458 37 W CB 0.243 29.740 29.460 0.061 0.000 1.255 37 W HN 0.175 nan 8.180 nan 0.000 0.671 38 F N 2.596 122.688 119.950 0.236 0.000 2.604 38 F HA -0.145 4.382 4.527 -0.000 0.000 0.393 38 F C 1.363 177.256 175.800 0.155 0.000 1.043 38 F CA 1.061 59.151 58.000 0.149 0.000 1.227 38 F CB -0.229 38.891 39.000 0.200 0.000 1.016 38 F HN 0.469 nan 8.300 nan 0.000 0.556 39 N N -0.154 118.716 118.700 0.283 0.000 2.828 39 N HA -0.202 4.538 4.740 0.000 0.000 0.248 39 N C -0.066 175.520 175.510 0.127 0.000 1.044 39 N CA 0.688 53.867 53.050 0.215 0.000 0.851 39 N CB -1.257 37.355 38.487 0.209 0.000 1.136 39 N HN 0.537 nan 8.380 nan 0.000 0.572 40 T N 1.233 115.842 114.554 0.091 0.000 2.919 40 T HA 0.359 4.709 4.350 0.000 0.000 0.302 40 T C 0.470 175.187 174.700 0.027 0.000 1.031 40 T CA 0.003 62.136 62.100 0.055 0.000 1.127 40 T CB 2.011 70.902 68.868 0.039 0.000 0.952 40 T HN -0.038 nan 8.240 nan 0.000 0.540 41 V N 5.027 124.957 119.914 0.026 0.000 2.444 41 V HA 0.479 4.599 4.120 0.000 0.000 0.294 41 V C -0.211 175.891 176.094 0.013 0.000 1.022 41 V CA -0.690 61.620 62.300 0.016 0.000 0.850 41 V CB 1.450 33.279 31.823 0.010 0.000 0.992 41 V HN 0.744 nan 8.190 nan 0.000 0.426 42 I N 5.326 125.902 120.570 0.011 0.000 2.495 42 I HA 0.478 4.648 4.170 0.000 0.000 0.277 42 I C 0.097 176.234 176.117 0.032 0.000 1.045 42 I CA -0.404 60.908 61.300 0.021 0.000 1.135 42 I CB 1.119 39.120 38.000 0.002 0.000 1.241 42 I HN 0.414 nan 8.210 nan 0.000 0.469 43 R N 4.015 124.549 120.500 0.057 0.000 2.198 43 R HA 0.368 4.708 4.340 0.000 0.000 0.339 43 R C 0.665 177.023 176.300 0.098 0.000 1.020 43 R CA -0.381 55.753 56.100 0.057 0.000 0.864 43 R CB 1.534 31.818 30.300 -0.026 0.000 1.105 43 R HN 0.781 nan 8.270 nan 0.000 0.463 44 G N 2.535 111.351 108.800 0.027 0.000 3.939 44 G HA2 0.004 3.964 3.960 0.000 0.000 0.268 44 G HA3 0.004 3.964 3.960 0.000 0.000 0.268 44 G C 0.050 174.906 174.900 -0.073 0.000 1.172 44 G CA -0.403 44.695 45.100 -0.003 0.000 1.614 44 G HN 0.648 nan 8.290 nan 0.000 0.639 45 D N -0.871 119.411 120.400 -0.197 0.000 2.513 45 D HA 0.110 4.750 4.640 0.000 0.000 0.222 45 D C 1.201 177.269 176.300 -0.386 0.000 1.210 45 D CA -0.155 53.497 54.000 -0.579 0.000 0.825 45 D CB 0.544 40.648 40.800 -1.160 0.000 1.037 45 D HN 0.172 nan 8.370 nan 0.000 0.506 46 V N -0.851 118.912 119.914 -0.251 0.000 3.054 46 V HA 0.330 4.450 4.120 0.000 0.000 0.227 46 V C 0.509 176.520 176.094 -0.138 0.000 1.252 46 V CA 0.472 62.647 62.300 -0.209 0.000 1.279 46 V CB 0.696 32.320 31.823 -0.331 0.000 1.118 46 V HN 0.131 nan 8.190 nan 0.000 0.504 47 S N -0.138 115.467 115.700 -0.158 0.000 2.661 47 S HA 0.637 5.107 4.470 0.000 0.000 0.285 47 S C -2.932 171.632 174.600 -0.060 0.000 1.138 47 S CA -0.910 57.236 58.200 -0.090 0.000 0.855 47 S CB 2.217 65.360 63.200 -0.095 0.000 1.136 47 S HN 0.121 nan 8.310 nan 0.000 0.484 48 P HA 0.248 nan 4.420 nan 0.000 0.269 48 P C -0.951 176.350 177.300 0.001 0.000 1.209 48 P CA -0.064 63.049 63.100 0.022 0.000 0.776 48 P CB 0.162 31.875 31.700 0.022 0.000 0.876 49 T N 3.794 118.371 114.554 0.040 0.000 2.791 49 T HA 0.467 4.817 4.350 0.000 0.000 0.288 49 T C -0.213 174.529 174.700 0.070 0.000 0.999 49 T CA -0.270 61.842 62.100 0.020 0.000 0.952 49 T CB 0.221 69.096 68.868 0.012 0.000 0.938 49 T HN 0.134 nan 8.240 nan 0.000 0.444 50 I N 4.711 125.291 120.570 0.017 0.000 2.382 50 I HA 0.479 4.649 4.170 0.000 0.000 0.286 50 I C -0.232 175.884 176.117 -0.001 0.000 1.002 50 I CA -0.959 60.356 61.300 0.026 0.000 1.135 50 I CB 1.243 39.212 38.000 -0.051 0.000 1.288 50 I HN 0.614 nan 8.210 nan 0.000 0.448 51 I N 5.129 125.718 120.570 0.031 0.000 2.389 51 I HA 0.459 4.629 4.170 0.000 0.000 0.288 51 I C 1.022 177.153 176.117 0.024 0.000 0.999 51 I CA -0.315 60.993 61.300 0.014 0.000 1.129 51 I CB 2.040 40.047 38.000 0.012 0.000 1.288 51 I HN 0.658 nan 8.210 nan 0.000 0.444 52 G N 4.601 113.409 108.800 0.014 0.000 2.514 52 G HA2 0.142 4.102 3.960 0.000 0.000 0.245 52 G HA3 0.142 4.102 3.960 0.000 0.000 0.245 52 G C -0.512 174.406 174.900 0.030 0.000 1.488 52 G CA -0.255 44.858 45.100 0.021 0.000 1.063 52 G HN 0.493 nan 8.290 nan 0.000 0.557 53 D N -0.333 120.087 120.400 0.032 0.000 2.175 53 D HA 0.429 5.069 4.640 0.000 0.000 0.248 53 D C 0.406 176.734 176.300 0.047 0.000 1.047 53 D CA -0.261 53.763 54.000 0.039 0.000 0.883 53 D CB 1.287 42.109 40.800 0.036 0.000 1.180 53 D HN 0.423 nan 8.370 nan 0.000 0.438 54 R N -0.600 119.936 120.500 0.061 0.000 3.641 54 R HA -0.135 4.205 4.340 0.000 0.000 0.286 54 R C -0.564 175.784 176.300 0.081 0.000 1.153 54 R CA 0.152 56.300 56.100 0.081 0.000 0.775 54 R CB -2.049 28.296 30.300 0.074 0.000 1.215 54 R HN 0.189 nan 8.270 nan 0.000 0.474 55 V N 2.402 122.356 119.914 0.067 0.000 2.509 55 V HA 0.191 4.311 4.120 0.000 0.000 0.284 55 V C 0.727 176.865 176.094 0.075 0.000 1.047 55 V CA -0.592 61.736 62.300 0.047 0.000 0.952 55 V CB 1.526 33.364 31.823 0.025 0.000 0.988 55 V HN 0.318 nan 8.190 nan 0.000 0.469 56 N N 3.614 122.332 118.700 0.031 0.000 2.392 56 N HA 0.437 5.177 4.740 0.000 0.000 0.283 56 N C -1.336 174.147 175.510 -0.044 0.000 1.003 56 N CA -0.497 52.578 53.050 0.041 0.000 0.892 56 N CB 2.306 40.700 38.487 -0.154 0.000 1.193 56 N HN 0.308 nan 8.380 nan 0.000 0.487 57 V N 2.242 122.205 119.914 0.082 0.000 2.326 57 V HA 0.191 4.311 4.120 0.000 0.000 0.281 57 V C 0.455 176.640 176.094 0.152 0.000 1.015 57 V CA -0.637 61.687 62.300 0.039 0.000 0.823 57 V CB 0.936 32.778 31.823 0.032 0.000 1.009 57 V HN 0.679 nan 8.190 nan 0.000 0.436 58 Q N 1.817 121.593 119.800 -0.039 0.000 2.370 58 Q HA 0.246 4.586 4.340 0.000 0.000 0.186 58 Q C -0.428 175.680 176.000 0.180 0.000 1.093 58 Q CA -0.633 55.133 55.803 -0.062 0.000 1.142 58 Q CB 0.627 29.081 28.738 -0.474 0.000 1.175 58 Q HN 0.731 nan 8.270 nan 0.000 0.625 59 D N 0.928 121.519 120.400 0.318 0.000 2.414 59 D HA 0.008 4.648 4.640 0.000 0.000 0.242 59 D C -0.560 175.887 176.300 0.245 0.000 1.129 59 D CA 0.351 54.573 54.000 0.370 0.000 0.885 59 D CB 0.323 41.375 40.800 0.421 0.000 1.198 59 D HN 0.347 nan 8.370 nan 0.000 0.437 60 Q N -0.982 118.938 119.800 0.199 0.000 2.487 60 Q HA -0.206 4.134 4.340 0.000 0.000 0.279 60 Q C -0.793 175.267 176.000 0.101 0.000 1.228 60 Q CA 0.152 56.037 55.803 0.137 0.000 0.873 60 Q CB -2.050 26.763 28.738 0.125 0.000 1.260 60 Q HN 0.510 nan 8.270 nan 0.000 0.471 61 C N 0.334 119.688 119.300 0.091 0.000 2.520 61 C HA 0.522 4.982 4.460 0.000 0.000 0.376 61 C C 1.124 176.145 174.990 0.050 0.000 1.268 61 C CA -0.160 58.894 59.018 0.060 0.000 2.414 61 C CB 1.186 28.952 27.740 0.043 0.000 2.521 61 C HN 0.347 nan 8.230 nan 0.000 0.618 62 T N 3.046 117.629 114.554 0.047 0.000 2.809 62 T HA 0.548 4.898 4.350 0.000 0.000 0.284 62 T C -0.895 173.844 174.700 0.065 0.000 0.992 62 T CA -0.256 61.873 62.100 0.048 0.000 0.957 62 T CB 0.747 69.644 68.868 0.049 0.000 0.942 62 T HN 0.266 nan 8.240 nan 0.000 0.439 63 L N 4.217 125.478 121.223 0.064 0.000 2.319 63 L HA 0.618 4.958 4.340 0.000 0.000 0.281 63 L C -0.295 176.649 176.870 0.124 0.000 1.005 63 L CA -0.319 54.562 54.840 0.069 0.000 0.828 63 L CB 1.089 43.167 42.059 0.033 0.000 1.227 63 L HN 0.679 nan 8.230 nan 0.000 0.415 64 H N 1.251 120.294 119.070 -0.046 0.000 2.959 64 H HA 0.848 5.404 4.556 0.000 0.000 0.296 64 H C -1.329 173.782 175.328 -0.362 0.000 1.421 64 H CA -0.674 55.299 56.048 -0.126 0.000 1.206 64 H CB 1.669 31.423 29.762 -0.013 0.000 1.891 64 H HN 0.502 nan 8.280 nan 0.000 0.573 65 Q N -0.382 118.854 119.800 -0.941 0.000 2.456 65 Q HA 0.555 4.895 4.340 0.000 0.000 0.284 65 Q C -1.098 174.461 176.000 -0.735 0.000 1.061 65 Q CA -1.104 54.219 55.803 -0.800 0.000 0.799 65 Q CB 2.237 30.712 28.738 -0.438 0.000 1.445 65 Q HN 0.678 nan 8.270 nan 0.000 0.411 66 S N -0.814 114.670 115.700 -0.360 0.000 2.690 66 S HA 0.589 5.059 4.470 0.000 0.000 0.291 66 S C -2.007 172.552 174.600 -0.069 0.000 1.138 66 S CA -1.424 56.743 58.200 -0.054 0.000 1.013 66 S CB 1.221 64.517 63.200 0.160 0.000 1.053 66 S HN 0.377 nan 8.310 nan 0.000 0.539 67 P HA -0.093 nan 4.420 nan 0.000 0.218 67 P C 1.391 178.631 177.300 -0.100 0.000 1.148 67 P CA 1.063 64.123 63.100 -0.066 0.000 0.822 67 P CB 0.082 31.756 31.700 -0.044 0.000 0.784 68 Q N -1.912 117.807 119.800 -0.136 0.000 2.269 68 Q HA -0.054 4.286 4.340 0.000 0.000 0.201 68 Q C -0.290 175.392 176.000 -0.530 0.000 0.946 68 Q CA 0.816 56.408 55.803 -0.351 0.000 0.877 68 Q CB 0.133 28.587 28.738 -0.473 0.000 0.963 68 Q HN 0.221 nan 8.270 nan 0.000 0.472 69 Y N 0.068 120.348 120.300 -0.034 0.000 2.499 69 Y HA 0.467 5.017 4.550 0.000 0.000 0.347 69 Y C -2.238 173.622 175.900 -0.067 0.000 0.987 69 Y CA -2.952 55.129 58.100 -0.033 0.000 1.044 69 Y CB 1.572 40.024 38.460 -0.014 0.000 1.245 69 Y HN 0.042 nan 8.280 nan 0.000 0.461 70 P HA 0.205 nan 4.420 nan 0.000 0.277 70 P C -1.278 176.013 177.300 -0.014 0.000 1.271 70 P CA -0.390 62.715 63.100 0.008 0.000 0.795 70 P CB 1.543 33.236 31.700 -0.013 0.000 1.101 71 L N 1.292 122.479 121.223 -0.061 0.000 2.298 71 L HA 0.456 4.796 4.340 0.000 0.000 0.284 71 L C -1.032 175.776 176.870 -0.104 0.000 1.013 71 L CA -0.463 54.331 54.840 -0.076 0.000 0.824 71 L CB 0.080 42.094 42.059 -0.076 0.000 1.221 71 L HN 0.121 nan 8.230 nan 0.000 0.418 72 I N 6.673 127.142 120.570 -0.169 0.000 2.418 72 I HA 0.364 4.534 4.170 0.000 0.000 0.287 72 I C -0.967 175.043 176.117 -0.179 0.000 1.008 72 I CA -0.651 60.491 61.300 -0.264 0.000 1.104 72 I CB 1.644 39.241 38.000 -0.671 0.000 1.264 72 I HN 0.439 nan 8.210 nan 0.000 0.438 73 L N 6.324 127.488 121.223 -0.099 0.000 2.318 73 L HA 0.408 4.748 4.340 0.000 0.000 0.277 73 L C 0.625 177.480 176.870 -0.025 0.000 1.008 73 L CA -0.195 54.620 54.840 -0.042 0.000 0.846 73 L CB 1.031 43.075 42.059 -0.025 0.000 1.220 73 L HN 0.500 nan 8.230 nan 0.000 0.423 74 E N 1.238 121.442 120.200 0.007 0.000 2.376 74 E HA 0.122 4.472 4.350 0.000 0.000 0.254 74 E C -0.617 175.997 176.600 0.024 0.000 1.213 74 E CA -0.828 55.588 56.400 0.027 0.000 0.945 74 E CB 0.650 30.396 29.700 0.076 0.000 1.057 74 E HN 0.428 nan 8.360 nan 0.000 0.479 75 D N 1.611 122.028 120.400 0.028 0.000 2.478 75 D HA -0.073 4.567 4.640 0.000 0.000 0.234 75 D C -0.023 176.294 176.300 0.029 0.000 1.154 75 D CA 0.865 54.883 54.000 0.029 0.000 0.874 75 D CB 0.208 41.026 40.800 0.031 0.000 1.198 75 D HN 0.392 nan 8.370 nan 0.000 0.455 76 D N -0.797 119.622 120.400 0.032 0.000 3.076 76 D HA -0.166 4.474 4.640 0.000 0.000 0.218 76 D C -0.253 176.057 176.300 0.017 0.000 1.156 76 D CA 0.368 54.388 54.000 0.033 0.000 0.921 76 D CB -1.159 39.662 40.800 0.036 0.000 1.113 76 D HN 0.112 nan 8.370 nan 0.000 0.418 77 V N 0.847 120.764 119.914 0.005 0.000 2.686 77 V HA 0.220 4.340 4.120 0.000 0.000 0.295 77 V C 1.015 177.076 176.094 -0.054 0.000 1.055 77 V CA 0.570 62.857 62.300 -0.022 0.000 1.050 77 V CB 1.777 33.590 31.823 -0.017 0.000 0.984 77 V HN 0.033 nan 8.190 nan 0.000 0.482 78 T N 4.456 118.950 114.554 -0.100 0.000 2.779 78 T HA 0.557 4.907 4.350 0.000 0.000 0.280 78 T C -0.569 174.010 174.700 -0.202 0.000 0.987 78 T CA -0.305 61.688 62.100 -0.179 0.000 0.966 78 T CB 1.392 70.145 68.868 -0.192 0.000 0.933 78 T HN 0.368 nan 8.240 nan 0.000 0.442 79 V N 3.113 122.893 119.914 -0.224 0.000 2.407 79 V HA 0.635 4.755 4.120 0.000 0.000 0.291 79 V C 0.920 176.856 176.094 -0.264 0.000 1.018 79 V CA -0.923 61.262 62.300 -0.191 0.000 0.842 79 V CB 1.563 33.318 31.823 -0.113 0.000 0.996 79 V HN 1.012 nan 8.190 nan 0.000 0.426 80 G N 2.802 111.448 108.800 -0.257 0.000 2.651 80 G HA2 0.235 4.195 3.960 0.000 0.000 0.260 80 G HA3 0.235 4.195 3.960 0.000 0.000 0.260 80 G C -0.016 174.737 174.900 -0.246 0.000 1.216 80 G CA -0.456 44.445 45.100 -0.332 0.000 0.913 80 G HN 0.747 nan 8.290 nan 0.000 0.535 81 H N -0.149 118.893 119.070 -0.047 0.000 2.972 81 H HA 0.013 4.569 4.556 -0.000 0.000 0.343 81 H C 0.529 175.860 175.328 0.005 0.000 1.054 81 H CA 0.797 56.841 56.048 -0.007 0.000 1.412 81 H CB 0.393 30.160 29.762 0.009 0.000 1.385 81 H HN 0.653 nan 8.280 nan 0.000 0.600 82 Q N -0.762 119.122 119.800 0.140 0.000 2.475 82 Q HA -0.161 4.179 4.340 0.000 0.000 0.280 82 Q C -0.710 175.324 176.000 0.056 0.000 1.234 82 Q CA 0.196 56.053 55.803 0.090 0.000 0.873 82 Q CB -1.198 27.591 28.738 0.086 0.000 1.256 82 Q HN 0.316 nan 8.270 nan 0.000 0.475 83 V N 1.081 121.017 119.914 0.037 0.000 2.607 83 V HA 0.351 4.471 4.120 0.000 0.000 0.289 83 V C 0.600 176.714 176.094 0.033 0.000 1.053 83 V CA -0.196 62.117 62.300 0.022 0.000 0.996 83 V CB 1.506 33.324 31.823 -0.008 0.000 0.995 83 V HN 0.203 nan 8.190 nan 0.000 0.476 84 I N 5.700 126.293 120.570 0.039 0.000 2.339 84 I HA 0.409 4.579 4.170 0.000 0.000 0.290 84 I C -0.541 175.616 176.117 0.067 0.000 0.994 84 I CA -0.232 61.103 61.300 0.058 0.000 1.191 84 I CB 1.132 39.165 38.000 0.056 0.000 1.343 84 I HN 0.304 nan 8.210 nan 0.000 0.458 85 L N 6.280 127.551 121.223 0.080 0.000 2.322 85 L HA 0.482 4.822 4.340 0.000 0.000 0.281 85 L C -0.361 176.589 176.870 0.133 0.000 1.014 85 L CA -0.575 54.312 54.840 0.077 0.000 0.815 85 L CB 1.440 43.520 42.059 0.034 0.000 1.247 85 L HN 0.584 nan 8.230 nan 0.000 0.421 86 H N 3.137 122.218 119.070 0.019 0.000 3.036 86 H HA 0.131 4.687 4.556 -0.000 0.000 0.295 86 H C -0.215 175.116 175.328 0.005 0.000 1.124 86 H CA -0.120 55.943 56.048 0.025 0.000 1.507 86 H CB 1.512 31.296 29.762 0.037 0.000 1.591 86 H HN 0.759 nan 8.280 nan 0.000 0.510 87 S N 1.800 117.417 115.700 -0.139 0.000 3.614 87 S HA -0.189 4.281 4.470 0.000 0.000 0.360 87 S C 0.724 175.302 174.600 -0.038 0.000 1.023 87 S CA 0.986 59.148 58.200 -0.062 0.000 1.114 87 S CB -2.026 61.175 63.200 0.003 0.000 0.907 87 S HN 0.753 nan 8.310 nan 0.000 0.470 88 C N -0.298 118.984 119.300 -0.030 0.000 2.407 88 C HA 0.859 5.319 4.460 0.000 0.000 0.366 88 C C 0.107 175.107 174.990 0.016 0.000 1.213 88 C CA -1.017 57.984 59.018 -0.028 0.000 2.011 88 C CB 1.139 28.876 27.740 -0.005 0.000 2.306 88 C HN 0.685 nan 8.230 nan 0.000 0.527 89 H N 0.723 119.756 119.070 -0.062 0.000 2.708 89 H HA 0.624 5.181 4.556 0.000 0.000 0.320 89 H C -0.932 174.377 175.328 -0.032 0.000 0.991 89 H CA -0.780 55.245 56.048 -0.038 0.000 1.243 89 H CB 0.525 30.265 29.762 -0.036 0.000 1.446 89 H HN 0.610 nan 8.280 nan 0.000 0.502 90 I N 5.493 126.191 120.570 0.212 0.000 2.330 90 I HA 0.212 4.382 4.170 0.000 0.000 0.289 90 I C 0.210 176.436 176.117 0.180 0.000 1.001 90 I CA -0.578 60.801 61.300 0.131 0.000 1.193 90 I CB 1.005 39.030 38.000 0.040 0.000 1.345 90 I HN 0.593 nan 8.210 nan 0.000 0.461 91 K N 5.012 125.490 120.400 0.130 0.000 2.102 91 K HA 0.278 4.598 4.320 0.000 0.000 0.244 91 K C 0.331 176.967 176.600 0.060 0.000 1.021 91 K CA -0.815 55.534 56.287 0.103 0.000 0.913 91 K CB 1.185 33.692 32.500 0.012 0.000 1.062 91 K HN 0.520 nan 8.250 nan 0.000 0.485 92 K N 1.247 121.679 120.400 0.054 0.000 2.485 92 K HA -0.127 4.193 4.320 0.000 0.000 0.277 92 K C -0.532 176.085 176.600 0.028 0.000 0.990 92 K CA 0.161 56.472 56.287 0.039 0.000 0.994 92 K CB 0.348 32.870 32.500 0.037 0.000 0.906 92 K HN 0.607 nan 8.250 nan 0.000 0.488 93 D N -1.115 119.299 120.400 0.024 0.000 2.978 93 D HA -0.212 4.428 4.640 0.000 0.000 0.205 93 D C 0.126 176.433 176.300 0.013 0.000 1.093 93 D CA 1.649 55.662 54.000 0.022 0.000 1.006 93 D CB -1.203 39.616 40.800 0.031 0.000 1.116 93 D HN 0.814 nan 8.370 nan 0.000 0.419 94 A N 0.229 123.051 122.820 0.004 0.000 2.386 94 A HA 0.573 4.893 4.320 0.000 0.000 0.246 94 A C 0.228 177.768 177.584 -0.074 0.000 1.089 94 A CA -0.028 52.000 52.037 -0.015 0.000 0.790 94 A CB 0.687 19.683 19.000 -0.007 0.000 1.042 94 A HN 0.299 nan 8.150 nan 0.000 0.497 95 L N 1.575 122.709 121.223 -0.148 0.000 2.409 95 L HA 0.546 4.886 4.340 0.000 0.000 0.272 95 L C -1.493 175.174 176.870 -0.338 0.000 0.980 95 L CA -0.743 53.915 54.840 -0.304 0.000 0.826 95 L CB 1.434 43.181 42.059 -0.520 0.000 1.268 95 L HN 0.534 nan 8.230 nan 0.000 0.407 96 I N 4.629 125.040 120.570 -0.265 0.000 2.330 96 I HA 0.398 4.568 4.170 0.000 0.000 0.289 96 I C 1.043 177.031 176.117 -0.215 0.000 1.001 96 I CA -0.267 60.919 61.300 -0.190 0.000 1.193 96 I CB 0.767 38.703 38.000 -0.107 0.000 1.345 96 I HN 0.695 nan 8.210 nan 0.000 0.461 100 S N 0.046 115.761 115.700 0.026 0.000 2.652 100 S HA 0.741 5.212 4.470 0.000 0.000 0.270 100 S C -0.167 174.449 174.600 0.026 0.000 1.243 100 S CA -0.027 58.190 58.200 0.028 0.000 0.999 100 S CB 1.271 64.486 63.200 0.025 0.000 0.973 100 S HN 0.241 nan 8.310 nan 0.000 0.544 101 I N 2.193 122.780 120.570 0.029 0.000 2.447 101 I HA 0.384 4.554 4.170 0.000 0.000 0.287 101 I C -1.171 174.963 176.117 0.029 0.000 1.023 101 I CA -0.465 60.852 61.300 0.028 0.000 1.083 101 I CB 1.453 39.466 38.000 0.022 0.000 1.245 101 I HN 0.305 nan 8.210 nan 0.000 0.434 102 I N 7.150 127.741 120.570 0.035 0.000 2.410 102 I HA 0.455 4.625 4.170 0.000 0.000 0.286 102 I C -0.035 176.109 176.117 0.046 0.000 1.009 102 I CA -0.337 60.980 61.300 0.029 0.000 1.111 102 I CB 1.297 39.310 38.000 0.021 0.000 1.262 102 I HN 0.447 nan 8.210 nan 0.000 0.443 103 L N 3.823 125.065 121.223 0.032 0.000 2.544 103 L HA 0.428 4.768 4.340 0.000 0.000 0.256 103 L C -0.021 176.867 176.870 0.030 0.000 1.097 103 L CA -0.999 53.870 54.840 0.049 0.000 0.812 103 L CB 0.786 42.854 42.059 0.016 0.000 1.440 103 L HN 0.438 nan 8.230 nan 0.000 0.496 104 D N 0.428 120.867 120.400 0.066 0.000 2.458 104 D HA 0.323 4.963 4.640 0.000 0.000 0.243 104 D C 0.888 177.061 176.300 -0.213 0.000 1.146 104 D CA 1.241 55.255 54.000 0.023 0.000 0.877 104 D CB 0.611 41.518 40.800 0.178 0.000 1.176 104 D HN 0.769 nan 8.370 nan 0.000 0.461 105 G N 1.335 109.790 108.800 -0.574 0.000 2.184 105 G HA2 -0.236 3.724 3.960 0.000 0.000 0.264 105 G HA3 -0.236 3.724 3.960 0.000 0.000 0.264 105 G C 0.545 175.220 174.900 -0.376 0.000 0.975 105 G CA 0.077 44.632 45.100 -0.909 0.000 0.642 105 G HN 0.882 nan 8.290 nan 0.000 0.536 106 A N -0.081 122.618 122.820 -0.202 0.000 2.445 106 A HA 0.593 4.913 4.320 0.000 0.000 0.242 106 A C 0.340 177.878 177.584 -0.077 0.000 1.075 106 A CA 0.543 52.518 52.037 -0.103 0.000 0.777 106 A CB 0.285 19.255 19.000 -0.051 0.000 1.013 106 A HN 0.540 nan 8.150 nan 0.000 0.493 107 E N 1.475 121.640 120.200 -0.060 0.000 2.216 107 E HA 0.372 4.722 4.350 0.000 0.000 0.260 107 E C -1.275 175.303 176.600 -0.037 0.000 0.880 107 E CA -0.620 55.748 56.400 -0.053 0.000 0.765 107 E CB 1.669 31.311 29.700 -0.097 0.000 1.174 107 E HN 0.447 nan 8.360 nan 0.000 0.417 108 I N 2.777 123.339 120.570 -0.013 0.000 2.307 108 I HA 0.245 4.415 4.170 0.000 0.000 0.289 108 I C 1.008 177.118 176.117 -0.011 0.000 1.021 108 I CA -0.331 60.966 61.300 -0.004 0.000 1.224 108 I CB 0.530 38.536 38.000 0.010 0.000 1.376 108 I HN 0.548 nan 8.210 nan 0.000 0.470 109 G N 4.830 113.620 108.800 -0.017 0.000 2.664 109 G HA2 0.038 3.998 3.960 0.000 0.000 0.242 109 G HA3 0.038 3.998 3.960 0.000 0.000 0.242 109 G C 0.140 175.039 174.900 -0.001 0.000 1.225 109 G CA -0.429 44.658 45.100 -0.021 0.000 0.849 109 G HN 0.743 nan 8.290 nan 0.000 0.581 110 E N -0.017 120.181 120.200 -0.003 0.000 2.558 110 E HA 0.233 4.583 4.350 0.000 0.000 0.255 110 E C 1.419 178.033 176.600 0.023 0.000 0.968 110 E CA 0.798 57.205 56.400 0.011 0.000 0.939 110 E CB -0.255 29.449 29.700 0.007 0.000 0.921 110 E HN 1.123 nan 8.360 nan 0.000 0.477 111 G N 2.638 111.457 108.800 0.031 0.000 2.166 111 G HA2 -0.330 3.630 3.960 0.000 0.000 0.260 111 G HA3 -0.330 3.630 3.960 0.000 0.000 0.260 111 G C 0.290 175.233 174.900 0.072 0.000 0.986 111 G CA 0.237 45.366 45.100 0.048 0.000 0.683 111 G HN 0.850 nan 8.290 nan 0.000 0.527 112 A N -0.655 122.202 122.820 0.062 0.000 2.332 112 A HA 0.747 5.067 4.320 0.000 0.000 0.258 112 A C -0.323 177.347 177.584 0.142 0.000 1.087 112 A CA -0.019 52.075 52.037 0.094 0.000 0.802 112 A CB 0.727 19.763 19.000 0.060 0.000 1.042 112 A HN 1.294 nan 8.150 nan 0.000 0.489 113 F N 1.996 121.959 119.950 0.022 0.000 2.499 113 F HA 0.506 5.033 4.527 0.000 0.000 0.333 113 F C -0.850 174.980 175.800 0.051 0.000 1.138 113 F CA -1.023 56.998 58.000 0.035 0.000 0.945 113 F CB 1.108 40.134 39.000 0.043 0.000 1.181 113 F HN 0.302 nan 8.300 nan 0.000 0.435 114 I N 5.455 126.129 120.570 0.172 0.000 2.315 114 I HA 0.287 4.457 4.170 0.000 0.000 0.291 114 I C 0.887 177.178 176.117 0.290 0.000 1.006 114 I CA -0.401 61.022 61.300 0.204 0.000 1.265 114 I CB 0.659 38.699 38.000 0.065 0.000 1.387 114 I HN 0.667 nan 8.210 nan 0.000 0.475 115 G N 4.556 113.615 108.800 0.431 0.000 2.544 115 G HA2 0.391 4.351 3.960 0.000 0.000 0.242 115 G HA3 0.391 4.351 3.960 0.000 0.000 0.242 115 G C 0.276 175.297 174.900 0.202 0.000 1.247 115 G CA -0.336 45.005 45.100 0.402 0.000 0.840 115 G HN 0.841 nan 8.290 nan 0.000 0.578 116 A N -0.060 122.844 122.820 0.140 0.000 2.561 116 A HA 0.497 4.817 4.320 0.000 0.000 0.234 116 A C 1.725 179.338 177.584 0.048 0.000 1.055 116 A CA 1.258 53.337 52.037 0.069 0.000 0.756 116 A CB -0.373 18.657 19.000 0.052 0.000 0.986 116 A HN 2.662 nan 8.150 nan 0.000 0.505 117 G N 1.562 110.389 108.800 0.044 0.000 2.153 117 G HA2 -0.200 3.760 3.960 0.000 0.000 0.252 117 G HA3 -0.200 3.760 3.960 0.000 0.000 0.252 117 G C 0.455 175.388 174.900 0.056 0.000 0.994 117 G CA 0.502 45.625 45.100 0.039 0.000 0.698 117 G HN 1.150 nan 8.290 nan 0.000 0.521 118 S N -0.874 114.873 115.700 0.078 0.000 2.617 118 S HA 0.662 5.132 4.470 0.000 0.000 0.269 118 S C 0.138 174.777 174.600 0.064 0.000 1.292 118 S CA -0.271 57.987 58.200 0.097 0.000 1.010 118 S CB 1.873 65.153 63.200 0.133 0.000 0.944 118 S HN 0.755 nan 8.310 nan 0.000 0.536 119 L N 2.684 123.942 121.223 0.059 0.000 2.342 119 L HA 0.559 4.899 4.340 0.000 0.000 0.276 119 L C -1.493 175.398 176.870 0.034 0.000 0.997 119 L CA -0.593 54.270 54.840 0.039 0.000 0.838 119 L CB 1.022 43.099 42.059 0.030 0.000 1.224 119 L HN 0.373 nan 8.230 nan 0.000 0.416 120 V N 4.302 124.232 119.914 0.027 0.000 2.348 120 V HA 0.307 4.427 4.120 0.000 0.000 0.270 120 V C 0.581 176.680 176.094 0.007 0.000 1.037 120 V CA -0.362 61.948 62.300 0.016 0.000 0.872 120 V CB 1.259 33.090 31.823 0.014 0.000 1.002 120 V HN 0.923 nan 8.190 nan 0.000 0.464 121 S N 4.440 120.141 115.700 0.002 0.000 2.596 121 S HA 0.269 4.739 4.470 0.000 0.000 0.260 121 S C 0.046 174.640 174.600 -0.010 0.000 1.336 121 S CA -0.654 57.545 58.200 -0.002 0.000 0.993 121 S CB 0.327 63.527 63.200 -0.000 0.000 0.923 121 S HN 0.710 nan 8.310 nan 0.000 0.567 122 Q N 0.303 120.098 119.800 -0.008 0.000 2.286 122 Q HA 0.352 4.692 4.340 0.000 0.000 0.290 122 Q C 1.414 177.396 176.000 -0.029 0.000 1.049 122 Q CA 0.942 56.736 55.803 -0.016 0.000 0.923 122 Q CB 0.116 28.859 28.738 0.009 0.000 1.183 122 Q HN 1.220 nan 8.270 nan 0.000 0.383 123 G N 2.263 111.021 108.800 -0.071 0.000 2.184 123 G HA2 -0.332 3.628 3.960 0.000 0.000 0.264 123 G HA3 -0.332 3.628 3.960 0.000 0.000 0.264 123 G C 0.119 174.987 174.900 -0.053 0.000 0.975 123 G CA 0.529 45.586 45.100 -0.071 0.000 0.642 123 G HN 0.494 nan 8.290 nan 0.000 0.536 124 K N 1.392 121.766 120.400 -0.044 0.000 2.368 124 K HA 0.484 4.804 4.320 0.000 0.000 0.282 124 K C 0.343 176.920 176.600 -0.038 0.000 1.035 124 K CA 0.094 56.362 56.287 -0.032 0.000 0.973 124 K CB 0.303 32.790 32.500 -0.021 0.000 0.957 124 K HN 0.274 nan 8.250 nan 0.000 0.474 125 K N 4.954 125.334 120.400 -0.034 0.000 2.213 125 K HA 0.360 4.680 4.320 0.000 0.000 0.270 125 K C -0.576 176.008 176.600 -0.028 0.000 1.002 125 K CA -0.783 55.482 56.287 -0.037 0.000 0.868 125 K CB 1.110 33.587 32.500 -0.038 0.000 1.093 125 K HN 0.441 nan 8.250 nan 0.000 0.454 126 I N 5.128 125.683 120.570 -0.024 0.000 2.339 126 I HA 0.267 4.437 4.170 0.000 0.000 0.290 126 I C -2.217 173.891 176.117 -0.015 0.000 0.994 126 I CA -3.049 58.242 61.300 -0.015 0.000 1.191 126 I CB 0.869 38.868 38.000 -0.001 0.000 1.343 126 I HN 0.280 nan 8.210 nan 0.000 0.458 127 P HA 0.169 nan 4.420 nan 0.000 0.269 127 P C -2.438 174.860 177.300 -0.004 0.000 1.215 127 P CA -1.002 62.090 63.100 -0.014 0.000 0.780 127 P CB -0.328 31.363 31.700 -0.015 0.000 0.898 128 P HA -0.106 nan 4.420 nan 0.000 0.267 128 P C 0.185 177.494 177.300 0.015 0.000 1.200 128 P CA 0.626 63.730 63.100 0.005 0.000 0.772 128 P CB -0.045 31.655 31.700 -0.001 0.000 0.855 129 N N -0.947 117.772 118.700 0.030 0.000 2.741 129 N HA -0.156 4.584 4.740 0.000 0.000 0.250 129 N C -0.734 174.796 175.510 0.034 0.000 1.115 129 N CA 1.504 54.577 53.050 0.037 0.000 0.724 129 N CB -1.497 37.005 38.487 0.024 0.000 1.090 129 N HN 0.705 nan 8.380 nan 0.000 0.558 130 T N -2.916 111.663 114.554 0.040 0.000 2.932 130 T HA 0.620 4.970 4.350 0.000 0.000 0.289 130 T C -0.170 174.568 174.700 0.063 0.000 1.039 130 T CA -1.084 61.033 62.100 0.029 0.000 1.024 130 T CB 2.012 70.882 68.868 0.003 0.000 1.090 130 T HN 0.224 nan 8.240 nan 0.000 0.496 131 L N 1.912 123.154 121.223 0.032 0.000 2.292 131 L HA 0.779 5.119 4.340 0.000 0.000 0.284 131 L C -0.303 176.567 176.870 0.001 0.000 1.065 131 L CA -0.339 54.535 54.840 0.056 0.000 0.806 131 L CB 0.305 42.360 42.059 -0.006 0.000 1.175 131 L HN 1.097 nan 8.230 nan 0.000 0.431 132 A N 5.129 127.987 122.820 0.063 0.000 2.422 132 A HA 0.856 5.176 4.320 0.000 0.000 0.302 132 A C -1.303 176.335 177.584 0.090 0.000 1.041 132 A CA -0.416 51.598 52.037 -0.039 0.000 0.708 132 A CB 0.963 19.958 19.000 -0.008 0.000 1.257 132 A HN 0.795 nan 8.150 nan 0.000 0.414 133 F N -0.250 119.730 119.950 0.049 0.000 2.711 133 F HA 0.926 5.453 4.527 -0.000 0.000 0.313 133 F C 0.215 176.033 175.800 0.031 0.000 1.141 133 F CA -0.659 57.370 58.000 0.050 0.000 0.941 133 F CB 0.739 39.775 39.000 0.059 0.000 1.349 133 F HN 2.007 nan 8.300 nan 0.000 0.464 134 G N 1.310 110.363 108.800 0.421 0.000 2.434 134 G HA2 0.270 4.230 3.960 0.000 0.000 0.671 134 G HA3 0.270 4.230 3.960 0.000 0.000 0.671 134 G C -1.814 173.167 174.900 0.134 0.000 1.280 134 G CA -1.038 44.221 45.100 0.265 0.000 0.975 134 G HN 0.979 nan 8.290 nan 0.000 0.510 135 R N 1.077 121.633 120.500 0.093 0.000 2.625 135 R HA 0.425 4.765 4.340 0.000 0.000 0.286 135 R C -2.291 174.034 176.300 0.040 0.000 1.406 135 R CA -1.205 54.930 56.100 0.058 0.000 1.052 135 R CB 2.032 32.362 30.300 0.050 0.000 1.203 135 R HN 0.641 nan 8.270 nan 0.000 0.502 136 P HA 0.222 nan 4.420 nan 0.000 0.274 136 P C -0.436 176.881 177.300 0.028 0.000 1.231 136 P CA -0.521 62.595 63.100 0.026 0.000 0.790 136 P CB 0.961 32.668 31.700 0.012 0.000 0.951 137 A N 2.823 125.661 122.820 0.031 0.000 2.462 137 A HA 0.292 4.612 4.320 0.000 0.000 0.243 137 A C 0.251 177.821 177.584 -0.022 0.000 1.076 137 A CA 0.013 52.066 52.037 0.027 0.000 0.773 137 A CB -0.061 18.966 19.000 0.044 0.000 1.010 137 A HN 0.557 nan 8.150 nan 0.000 0.493 138 K N 1.203 121.557 120.400 -0.077 0.000 2.375 138 K HA 0.504 4.824 4.320 0.000 0.000 0.249 138 K C -1.120 175.379 176.600 -0.169 0.000 0.942 138 K CA -0.917 55.305 56.287 -0.109 0.000 0.806 138 K CB 2.266 34.698 32.500 -0.113 0.000 1.227 138 K HN 0.417 nan 8.250 nan 0.000 0.430 139 V N 4.098 123.937 119.914 -0.124 0.000 2.529 139 V HA -0.051 4.069 4.120 0.000 0.000 0.292 139 V C 1.204 177.189 176.094 -0.181 0.000 1.028 139 V CA 0.295 62.519 62.300 -0.127 0.000 1.074 139 V CB 0.231 32.009 31.823 -0.075 0.000 0.958 139 V HN 0.702 nan 8.190 nan 0.000 0.481 140 I N 4.053 124.486 120.570 -0.228 0.000 2.899 140 I HA 0.240 4.410 4.170 0.000 0.000 0.257 140 I C 0.951 176.990 176.117 -0.129 0.000 1.115 140 I CA 1.036 62.184 61.300 -0.253 0.000 1.451 140 I CB -0.252 37.495 38.000 -0.421 0.000 1.251 140 I HN 0.834 nan 8.210 nan 0.000 0.456 141 R N 0.437 120.882 120.500 -0.093 0.000 2.741 141 R HA 0.385 4.725 4.340 0.000 0.000 0.276 141 R C -0.796 175.483 176.300 -0.035 0.000 1.028 141 R CA -0.734 55.334 56.100 -0.053 0.000 0.865 141 R CB 1.611 31.886 30.300 -0.041 0.000 1.268 141 R HN -0.085 nan 8.270 nan 0.000 0.475 142 E N 1.143 121.329 120.200 -0.024 0.000 2.383 142 E HA 0.202 4.552 4.350 0.000 0.000 0.264 142 E C -0.532 176.061 176.600 -0.012 0.000 1.050 142 E CA -0.541 55.852 56.400 -0.013 0.000 0.896 142 E CB 0.804 30.499 29.700 -0.010 0.000 0.982 142 E HN 0.353 nan 8.360 nan 0.000 0.424 143 L N 2.527 123.749 121.223 -0.001 0.000 2.418 143 L HA 0.242 4.582 4.340 0.000 0.000 0.265 143 L C 0.845 177.715 176.870 -0.001 0.000 1.143 143 L CA -0.428 54.410 54.840 -0.003 0.000 0.809 143 L CB 1.061 43.136 42.059 0.026 0.000 1.124 143 L HN 0.681 nan 8.230 nan 0.000 0.456 144 T N -1.769 112.781 114.554 -0.007 0.000 2.923 144 T HA 0.483 4.833 4.350 0.000 0.000 0.281 144 T C 1.014 175.719 174.700 0.008 0.000 0.995 144 T CA -0.195 61.904 62.100 -0.002 0.000 0.985 144 T CB 1.597 70.459 68.868 -0.009 0.000 1.114 144 T HN 0.591 nan 8.240 nan 0.000 0.548 145 A N 0.128 122.953 122.820 0.009 0.000 1.940 145 A HA -0.084 4.236 4.320 0.000 0.000 0.219 145 A C 2.233 179.827 177.584 0.017 0.000 1.176 145 A CA 2.050 54.096 52.037 0.015 0.000 0.631 145 A CB -1.186 17.821 19.000 0.012 0.000 0.814 145 A HN 0.910 nan 8.150 nan 0.000 0.446 146 E N 0.639 120.845 120.200 0.010 0.000 2.072 146 E HA -0.148 4.202 4.350 0.000 0.000 0.191 146 E C 1.434 178.044 176.600 0.016 0.000 0.985 146 E CA 1.458 57.864 56.400 0.011 0.000 0.801 146 E CB -0.312 29.389 29.700 0.002 0.000 0.750 146 E HN 0.569 nan 8.360 nan 0.000 0.452 147 D N -0.115 120.289 120.400 0.007 0.000 2.117 147 D HA -0.141 4.499 4.640 0.000 0.000 0.197 147 D C 1.985 178.327 176.300 0.070 0.000 0.987 147 D CA 0.925 54.933 54.000 0.013 0.000 0.829 147 D CB -0.165 40.621 40.800 -0.024 0.000 0.961 147 D HN 0.205 nan 8.370 nan 0.000 0.460 148 R N 0.549 121.085 120.500 0.060 0.000 2.115 148 R HA -0.043 4.297 4.340 0.000 0.000 0.226 148 R C 2.240 178.579 176.300 0.066 0.000 1.100 148 R CA 0.692 56.834 56.100 0.071 0.000 0.980 148 R CB -0.031 30.301 30.300 0.053 0.000 0.875 148 R HN 0.104 nan 8.270 nan 0.000 0.445 149 K N 1.021 121.452 120.400 0.052 0.000 2.057 149 K HA -0.112 4.208 4.320 0.000 0.000 0.206 149 K C 0.565 177.200 176.600 0.058 0.000 1.050 149 K CA 1.153 57.468 56.287 0.047 0.000 0.935 149 K CB -0.047 32.474 32.500 0.034 0.000 0.715 149 K HN -0.024 nan 8.250 nan 0.000 0.439 153 R N 1.133 121.671 120.500 0.064 0.000 2.083 153 R HA -0.045 4.295 4.340 0.000 0.000 0.237 153 R C 1.976 178.321 176.300 0.075 0.000 1.137 153 R CA 2.059 58.194 56.100 0.058 0.000 0.951 153 R CB -0.397 29.933 30.300 0.050 0.000 0.851 153 R HN 0.351 nan 8.270 nan 0.000 0.434 154 I N 0.982 121.611 120.570 0.098 0.000 2.202 154 I HA -0.291 3.879 4.170 0.000 0.000 0.242 154 I C 2.683 178.926 176.117 0.210 0.000 1.091 154 I CA 1.659 63.047 61.300 0.147 0.000 1.368 154 I CB -0.329 37.752 38.000 0.135 0.000 1.058 154 I HN 0.293 nan 8.210 nan 0.000 0.410 155 R N 0.901 121.488 120.500 0.144 0.000 2.092 155 R HA -0.124 4.216 4.340 0.000 0.000 0.231 155 R C 2.130 178.530 176.300 0.166 0.000 1.119 155 R CA 1.902 58.091 56.100 0.148 0.000 0.970 155 R CB -1.336 29.013 30.300 0.083 0.000 0.864 155 R HN 0.392 nan 8.270 nan 0.000 0.440 156 T N -1.184 113.442 114.554 0.121 0.000 2.812 156 T HA -0.089 4.261 4.350 0.000 0.000 0.264 156 T C 1.996 176.757 174.700 0.102 0.000 1.042 156 T CA 1.000 63.161 62.100 0.101 0.000 1.140 156 T CB -0.243 68.665 68.868 0.068 0.000 0.870 156 T HN 0.339 nan 8.240 nan 0.000 0.445 157 Q N -0.229 119.619 119.800 0.080 0.000 2.124 157 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 157 Q C 2.064 178.074 176.000 0.017 0.000 0.977 157 Q CA 1.478 57.292 55.803 0.019 0.000 0.850 157 Q CB -0.381 28.331 28.738 -0.044 0.000 0.901 157 Q HN 0.646 nan 8.270 nan 0.000 0.429 158 Y N -0.160 120.198 120.300 0.097 0.000 2.181 158 Y HA -0.253 4.296 4.550 -0.000 0.000 0.288 158 Y C 2.316 178.373 175.900 0.262 0.000 1.146 158 Y CA 0.998 59.204 58.100 0.176 0.000 1.164 158 Y CB -0.059 38.479 38.460 0.130 0.000 0.982 158 Y HN -0.086 nan 8.280 nan 0.000 0.515 159 V N 0.140 120.245 119.914 0.318 0.000 2.287 159 V HA -0.338 3.782 4.120 0.000 0.000 0.248 159 V C 1.976 178.187 176.094 0.194 0.000 1.053 159 V CA 2.286 64.729 62.300 0.238 0.000 1.027 159 V CB -0.554 31.364 31.823 0.157 0.000 0.646 159 V HN 0.446 nan 8.190 nan 0.000 0.447 160 E N -0.319 119.969 120.200 0.146 0.000 2.051 160 E HA -0.244 4.106 4.350 0.000 0.000 0.192 160 E C 2.330 179.016 176.600 0.142 0.000 0.991 160 E CA 1.224 57.687 56.400 0.106 0.000 0.799 160 E CB -0.168 29.565 29.700 0.056 0.000 0.748 160 E HN 0.495 nan 8.360 nan 0.000 0.449 161 K N 0.163 120.673 120.400 0.183 0.000 2.097 161 K HA -0.107 4.213 4.320 0.000 0.000 0.206 161 K C 2.191 179.058 176.600 0.444 0.000 1.049 161 K CA 1.068 57.541 56.287 0.310 0.000 0.933 161 K CB -0.222 32.434 32.500 0.260 0.000 0.717 161 K HN 0.160 nan 8.250 nan 0.000 0.442 162 G N 0.770 109.819 108.800 0.415 0.000 2.446 162 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 162 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 162 G C 1.354 176.105 174.900 -0.249 0.000 1.168 162 G CA 0.502 45.613 45.100 0.018 0.000 0.771 162 G HN 0.235 nan 8.290 nan 0.000 0.551 163 Q N -0.562 119.226 119.800 -0.020 0.000 2.119 163 Q HA -0.098 4.242 4.340 0.000 0.000 0.201 163 Q C 2.158 178.102 176.000 -0.094 0.000 0.972 163 Q CA 1.091 56.867 55.803 -0.045 0.000 0.847 163 Q CB -0.566 28.188 28.738 0.026 0.000 0.903 163 Q HN 0.692 nan 8.270 nan 0.000 0.433 164 Y N 0.271 120.488 120.300 -0.138 0.000 2.114 164 Y HA -0.280 4.270 4.550 0.000 0.000 0.284 164 Y C 1.904 177.643 175.900 -0.267 0.000 1.143 164 Y CA 1.554 59.541 58.100 -0.188 0.000 1.135 164 Y CB -0.577 37.759 38.460 -0.207 0.000 0.980 164 Y HN 0.007 nan 8.280 nan 0.000 0.499 165 Y N 0.737 120.756 120.300 -0.467 0.000 2.274 165 Y HA -0.183 4.367 4.550 -0.000 0.000 0.290 165 Y C 2.627 178.143 175.900 -0.639 0.000 1.145 165 Y CA 1.883 59.624 58.100 -0.598 0.000 1.203 165 Y CB -0.445 37.628 38.460 -0.644 0.000 0.984 165 Y HN 0.124 nan 8.280 nan 0.000 0.533 166 K N 0.293 120.325 120.400 -0.613 0.000 2.103 166 K HA -0.204 4.116 4.320 0.000 0.000 0.207 166 K C 2.293 178.807 176.600 -0.143 0.000 1.048 166 K CA 1.644 57.815 56.287 -0.195 0.000 0.930 166 K CB -0.247 32.204 32.500 -0.082 0.000 0.716 166 K HN 0.373 nan 8.250 nan 0.000 0.444 167 S N 0.520 116.077 115.700 -0.239 0.000 2.442 167 S HA -0.091 4.379 4.470 0.000 0.000 0.236 167 S C 1.803 176.274 174.600 -0.214 0.000 1.007 167 S CA 0.813 58.888 58.200 -0.209 0.000 0.965 167 S CB -0.358 62.702 63.200 -0.232 0.000 0.773 167 S HN 0.347 nan 8.310 nan 0.000 0.504 168 L N 0.526 121.586 121.223 -0.271 0.000 2.492 168 L HA 0.147 4.487 4.340 0.000 0.000 0.223 168 L C 1.497 178.333 176.870 -0.056 0.000 1.132 168 L CA 0.175 54.909 54.840 -0.176 0.000 0.850 168 L CB -0.429 41.511 42.059 -0.197 0.000 0.966 168 L HN 0.399 nan 8.230 nan 0.000 0.454 169 Q N 0.000 119.783 119.800 -0.029 0.000 2.315 169 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 169 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 169 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 169 Q HN 0.000 nan 8.270 nan 0.000 0.481