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 2i2u_1_I DATA FIRST_RESID 3 DATA SEQUENCE NQYYGTGRRK SSAARVFIKP GNGKIVINQR SLEQYFGRET ARMVVRQPLE DATA SEQUENCE LVDMVEKLDL YITVKGGGIS GQAGAIRHGI TRALMEYDES LRSELRKAGF DATA SEQUENCE VTRDARQVER KKVGLRKARR RPQFSKR 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.399 175.510 -0.185 0.000 1.280 3 N CA 0.000 52.988 53.050 -0.104 0.000 0.885 3 N CB 0.000 38.447 38.487 -0.067 0.000 1.341 4 Q N -1.081 118.601 119.800 -0.195 0.000 3.240 4 Q HA 0.452 4.792 4.340 0.000 0.000 0.302 4 Q C -1.194 174.434 176.000 -0.620 0.000 0.991 4 Q CA -0.613 55.005 55.803 -0.308 0.000 0.728 4 Q CB 1.423 30.223 28.738 0.104 0.000 2.946 4 Q HN 0.105 nan 8.270 nan 0.000 0.348 5 Y N -0.468 119.891 120.300 0.099 0.000 2.470 5 Y HA 0.452 5.003 4.550 0.000 0.000 0.341 5 Y C -1.374 174.498 175.900 -0.046 0.000 1.021 5 Y CA -0.832 57.288 58.100 0.032 0.000 1.025 5 Y CB 1.456 39.926 38.460 0.017 0.000 1.266 5 Y HN 0.453 nan 8.280 nan 0.000 0.448 6 Y N 0.527 120.776 120.300 -0.085 0.000 2.528 6 Y HA 0.776 5.326 4.550 0.000 0.000 0.335 6 Y C 0.137 175.952 175.900 -0.142 0.000 1.093 6 Y CA -1.026 56.908 58.100 -0.276 0.000 1.134 6 Y CB 2.284 40.493 38.460 -0.418 0.000 1.253 6 Y HN 0.722 nan 8.280 nan 0.000 0.478 7 G N 2.734 111.008 108.800 -0.876 0.000 4.332 7 G HA2 0.354 4.314 3.960 0.000 0.000 0.321 7 G HA3 0.354 4.314 3.960 0.000 0.000 0.321 7 G C 0.366 174.954 174.900 -0.520 0.000 1.439 7 G CA 0.074 44.869 45.100 -0.509 0.000 0.900 7 G HN 1.049 nan 8.290 nan 0.000 0.515 8 T N -0.607 113.873 114.554 -0.124 0.000 8.522 8 T HA -0.288 4.062 4.350 0.000 0.000 0.276 8 T C 2.003 176.794 174.700 0.152 0.000 1.619 8 T CA 2.300 64.534 62.100 0.223 0.000 1.664 8 T CB -1.261 67.733 68.868 0.209 0.000 1.951 8 T HN 2.409 nan 8.240 nan 0.000 0.595 9 G N 1.139 110.111 108.800 0.286 0.000 2.580 9 G HA2 0.005 3.965 3.960 0.000 0.000 0.204 9 G HA3 0.005 3.965 3.960 0.000 0.000 0.204 9 G C -0.262 174.740 174.900 0.170 0.000 1.107 9 G CA 0.109 45.354 45.100 0.243 0.000 0.881 9 G HN 0.965 nan 8.290 nan 0.000 0.497 10 R N -0.030 120.522 120.500 0.087 0.000 2.312 10 R HA 0.612 4.952 4.340 0.000 0.000 0.310 10 R C -0.018 176.114 176.300 -0.280 0.000 1.064 10 R CA -0.869 55.179 56.100 -0.088 0.000 0.983 10 R CB 1.181 31.459 30.300 -0.036 0.000 1.139 10 R HN 0.219 nan 8.270 nan 0.000 0.536 11 R N 1.974 122.380 120.500 -0.156 0.000 2.515 11 R HA 0.154 4.494 4.340 0.000 0.000 0.291 11 R C -1.017 175.241 176.300 -0.069 0.000 1.046 11 R CA -1.005 55.006 56.100 -0.149 0.000 0.914 11 R CB 0.651 30.872 30.300 -0.132 0.000 1.191 11 R HN 0.419 nan 8.270 nan 0.000 0.435 12 K N 3.655 124.018 120.400 -0.063 0.000 3.730 12 K HA -0.252 4.068 4.320 0.000 0.000 0.276 12 K C -0.692 175.898 176.600 -0.017 0.000 0.904 12 K CA 1.192 57.459 56.287 -0.035 0.000 0.741 12 K CB -1.416 31.066 32.500 -0.029 0.000 1.542 12 K HN 0.914 nan 8.250 nan 0.000 0.446 13 S N -1.285 114.405 115.700 -0.016 0.000 3.225 13 S HA -0.217 4.253 4.470 0.000 0.000 0.308 13 S C -0.192 174.416 174.600 0.013 0.000 1.270 13 S CA 1.428 59.628 58.200 -0.000 0.000 1.011 13 S CB -0.732 62.470 63.200 0.004 0.000 1.138 13 S HN 0.642 nan 8.310 nan 0.000 0.661 14 S N 1.026 116.732 115.700 0.010 0.000 2.474 14 S HA 0.731 5.201 4.470 0.000 0.000 0.321 14 S C 0.016 174.636 174.600 0.034 0.000 1.080 14 S CA -0.097 58.121 58.200 0.031 0.000 1.106 14 S CB 1.733 64.956 63.200 0.037 0.000 0.984 14 S HN 0.657 nan 8.310 nan 0.000 0.464 15 A N 2.534 125.386 122.820 0.053 0.000 2.350 15 A HA 0.917 5.237 4.320 0.000 0.000 0.324 15 A C -0.448 177.178 177.584 0.070 0.000 1.118 15 A CA -0.863 51.215 52.037 0.068 0.000 0.783 15 A CB 1.178 20.227 19.000 0.082 0.000 1.236 15 A HN 1.021 nan 8.150 nan 0.000 0.457 16 A N 2.547 125.407 122.820 0.066 0.000 2.375 16 A HA 0.650 4.970 4.320 0.000 0.000 0.295 16 A C -0.098 177.507 177.584 0.035 0.000 1.066 16 A CA -0.669 51.385 52.037 0.027 0.000 0.722 16 A CB 0.781 19.771 19.000 -0.016 0.000 1.206 16 A HN 0.859 nan 8.150 nan 0.000 0.435 17 R N 0.264 120.826 120.500 0.102 0.000 2.643 17 R HA 0.422 4.762 4.340 0.000 0.000 0.270 17 R C -0.504 175.827 176.300 0.052 0.000 1.061 17 R CA 0.171 56.431 56.100 0.267 0.000 1.107 17 R CB 0.691 31.270 30.300 0.466 0.000 0.999 17 R HN 0.756 nan 8.270 nan 0.000 0.460 18 V N 0.093 119.896 119.914 -0.185 0.000 2.610 18 V HA 0.458 4.578 4.120 0.000 0.000 0.298 18 V C -1.204 174.753 176.094 -0.228 0.000 1.067 18 V CA -1.035 61.143 62.300 -0.203 0.000 0.894 18 V CB 1.202 32.798 31.823 -0.378 0.000 1.015 18 V HN 0.494 nan 8.190 nan 0.000 0.432 19 F N 4.345 124.378 119.950 0.139 0.000 2.477 19 F HA 0.684 5.211 4.527 0.000 0.000 0.335 19 F C 0.198 176.077 175.800 0.132 0.000 1.130 19 F CA -0.947 57.166 58.000 0.188 0.000 0.948 19 F CB 1.932 41.072 39.000 0.234 0.000 1.154 19 F HN 0.398 nan 8.300 nan 0.000 0.439 20 I N 4.105 124.838 120.570 0.272 0.000 2.352 20 I HA 0.334 4.504 4.170 0.000 0.000 0.290 20 I C -0.240 176.015 176.117 0.231 0.000 1.036 20 I CA -0.237 61.209 61.300 0.243 0.000 1.336 20 I CB 1.066 39.248 38.000 0.303 0.000 1.407 20 I HN 0.532 nan 8.210 nan 0.000 0.497 21 K N 9.045 129.508 120.400 0.105 0.000 2.589 21 K HA 0.373 4.693 4.320 0.000 0.000 0.253 21 K C -2.782 173.796 176.600 -0.036 0.000 0.974 21 K CA -1.518 54.793 56.287 0.039 0.000 0.835 21 K CB 2.337 34.858 32.500 0.036 0.000 1.272 21 K HN 0.168 nan 8.250 nan 0.000 0.444 22 P HA 0.149 nan 4.420 nan 0.000 0.267 22 P C -0.422 176.848 177.300 -0.050 0.000 1.209 22 P CA 0.335 63.361 63.100 -0.123 0.000 0.763 22 P CB 1.386 33.001 31.700 -0.143 0.000 0.816 23 G N 3.022 111.800 108.800 -0.036 0.000 2.588 23 G HA2 0.084 4.044 3.960 0.000 0.000 0.281 23 G HA3 0.084 4.044 3.960 0.000 0.000 0.281 23 G C 0.462 175.358 174.900 -0.006 0.000 1.223 23 G CA -0.487 44.604 45.100 -0.015 0.000 0.871 23 G HN 0.480 nan 8.290 nan 0.000 0.492 24 N N -0.054 118.646 118.700 0.000 0.000 2.585 24 N HA 0.174 4.914 4.740 0.000 0.000 0.188 24 N C 1.606 177.121 175.510 0.008 0.000 1.102 24 N CA 1.228 54.281 53.050 0.005 0.000 0.920 24 N CB 0.229 38.720 38.487 0.006 0.000 0.963 24 N HN 1.643 nan 8.380 nan 0.000 0.447 25 G N 1.582 110.386 108.800 0.007 0.000 2.320 25 G HA2 -0.411 3.549 3.960 0.000 0.000 0.242 25 G HA3 -0.411 3.549 3.960 0.000 0.000 0.242 25 G C 0.091 175.000 174.900 0.015 0.000 1.033 25 G CA 0.376 45.482 45.100 0.010 0.000 0.620 25 G HN 0.733 nan 8.290 nan 0.000 0.517 26 K N 0.997 121.406 120.400 0.016 0.000 2.548 26 K HA 0.204 4.524 4.320 0.000 0.000 0.277 26 K C 0.325 176.936 176.600 0.018 0.000 1.001 26 K CA 0.316 56.613 56.287 0.017 0.000 1.102 26 K CB 0.823 33.333 32.500 0.018 0.000 0.848 26 K HN 0.314 nan 8.250 nan 0.000 0.487 27 I N 5.363 125.938 120.570 0.008 0.000 2.282 27 I HA 0.102 4.272 4.170 0.000 0.000 0.290 27 I C -0.924 175.174 176.117 -0.033 0.000 1.090 27 I CA -0.708 60.587 61.300 -0.008 0.000 1.231 27 I CB 0.669 38.661 38.000 -0.014 0.000 1.434 27 I HN 0.515 nan 8.210 nan 0.000 0.487 28 V N 8.755 128.658 119.914 -0.018 0.000 2.644 28 V HA 0.450 4.570 4.120 0.000 0.000 0.295 28 V C 0.166 176.164 176.094 -0.161 0.000 1.053 28 V CA -0.581 61.695 62.300 -0.040 0.000 0.987 28 V CB 2.110 33.968 31.823 0.059 0.000 1.006 28 V HN 0.647 nan 8.190 nan 0.000 0.472 29 I N 3.637 124.081 120.570 -0.209 0.000 2.599 29 I HA 0.400 4.570 4.170 0.000 0.000 0.285 29 I C -0.663 175.312 176.117 -0.236 0.000 1.168 29 I CA -0.443 60.644 61.300 -0.356 0.000 1.060 29 I CB 1.093 38.734 38.000 -0.598 0.000 1.249 29 I HN 0.854 nan 8.210 nan 0.000 0.442 30 N N 6.179 124.742 118.700 -0.229 0.000 2.642 30 N HA -0.248 4.492 4.740 0.000 0.000 0.269 30 N C 0.407 175.929 175.510 0.021 0.000 1.073 30 N CA 1.329 54.344 53.050 -0.058 0.000 0.748 30 N CB -0.727 37.806 38.487 0.077 0.000 0.894 30 N HN 0.806 nan 8.380 nan 0.000 0.548 31 Q N -2.829 116.981 119.800 0.017 0.000 2.377 31 Q HA -0.399 3.941 4.340 0.000 0.000 0.234 31 Q C -0.247 175.778 176.000 0.041 0.000 0.847 31 Q CA 1.551 57.383 55.803 0.049 0.000 1.280 31 Q CB -0.133 28.636 28.738 0.050 0.000 1.717 31 Q HN 0.536 nan 8.270 nan 0.000 0.579 32 R N -1.434 119.088 120.500 0.037 0.000 3.045 32 R HA 0.706 5.046 4.340 0.000 0.000 0.245 32 R C -0.557 175.748 176.300 0.008 0.000 1.333 32 R CA -0.164 55.966 56.100 0.050 0.000 1.036 32 R CB 1.697 32.071 30.300 0.123 0.000 1.340 32 R HN 0.040 nan 8.270 nan 0.000 0.488 33 S N -1.165 114.542 115.700 0.013 0.000 2.903 33 S HA 0.327 4.797 4.470 0.000 0.000 0.314 33 S C 0.579 175.149 174.600 -0.050 0.000 1.177 33 S CA -0.544 57.633 58.200 -0.038 0.000 0.859 33 S CB 0.741 63.932 63.200 -0.014 0.000 1.265 33 S HN 0.357 nan 8.310 nan 0.000 0.584 34 L N 2.144 123.330 121.223 -0.061 0.000 1.956 34 L HA 0.044 4.384 4.340 0.000 0.000 0.216 34 L C 1.572 178.453 176.870 0.019 0.000 1.073 34 L CA 2.191 57.004 54.840 -0.045 0.000 0.762 34 L CB -0.850 41.217 42.059 0.014 0.000 0.889 34 L HN 0.739 nan 8.230 nan 0.000 0.433 35 E N -0.419 119.799 120.200 0.031 0.000 2.482 35 E HA -0.112 4.238 4.350 0.000 0.000 0.200 35 E C 1.333 177.952 176.600 0.032 0.000 1.147 35 E CA 0.279 56.704 56.400 0.042 0.000 0.912 35 E CB -0.094 29.626 29.700 0.033 0.000 0.938 35 E HN 0.547 nan 8.360 nan 0.000 0.519 36 Q N -2.317 117.501 119.800 0.029 0.000 2.254 36 Q HA 0.127 4.467 4.340 0.000 0.000 0.259 36 Q C 0.816 176.814 176.000 -0.003 0.000 0.815 36 Q CA 0.314 56.129 55.803 0.019 0.000 0.961 36 Q CB 0.232 28.991 28.738 0.035 0.000 1.140 36 Q HN 0.345 nan 8.270 nan 0.000 0.502 37 Y N -0.595 119.600 120.300 -0.175 0.000 2.583 37 Y HA 0.248 4.798 4.550 0.000 0.000 0.270 37 Y C 0.692 176.570 175.900 -0.036 0.000 1.113 37 Y CA 0.395 58.317 58.100 -0.297 0.000 1.307 37 Y CB 0.742 38.719 38.460 -0.805 0.000 1.369 37 Y HN -0.123 nan 8.280 nan 0.000 0.506 38 F N 0.577 120.642 119.950 0.191 0.000 2.893 38 F HA 0.357 4.884 4.527 0.000 0.000 0.340 38 F C 1.023 176.862 175.800 0.064 0.000 1.300 38 F CA -0.825 57.237 58.000 0.104 0.000 1.227 38 F CB 0.075 39.135 39.000 0.100 0.000 1.044 38 F HN 0.008 nan 8.300 nan 0.000 0.512 39 G N 1.560 110.474 108.800 0.189 0.000 2.148 39 G HA2 -0.120 3.840 3.960 0.000 0.000 0.275 39 G HA3 -0.120 3.840 3.960 0.000 0.000 0.275 39 G C 0.966 175.928 174.900 0.103 0.000 0.979 39 G CA -0.001 45.167 45.100 0.113 0.000 1.154 39 G HN 0.564 nan 8.290 nan 0.000 0.377 40 R N 0.533 121.092 120.500 0.098 0.000 3.722 40 R HA -0.170 4.170 4.340 0.000 0.000 0.284 40 R C 0.755 177.099 176.300 0.072 0.000 1.165 40 R CA 1.626 57.771 56.100 0.074 0.000 0.779 40 R CB -1.301 29.030 30.300 0.051 0.000 1.179 40 R HN 0.881 nan 8.270 nan 0.000 0.491 41 E N -1.593 118.669 120.200 0.102 0.000 3.601 41 E HA 0.167 4.517 4.350 0.000 0.000 0.273 41 E C 1.540 178.155 176.600 0.026 0.000 1.368 41 E CA 0.361 56.801 56.400 0.066 0.000 1.286 41 E CB 0.265 30.021 29.700 0.094 0.000 1.383 41 E HN 0.297 nan 8.360 nan 0.000 0.746 42 T N -2.430 112.102 114.554 -0.037 0.000 2.983 42 T HA 0.111 4.461 4.350 0.000 0.000 0.250 42 T C 1.990 176.609 174.700 -0.136 0.000 1.037 42 T CA 0.474 62.535 62.100 -0.067 0.000 1.142 42 T CB -0.305 68.518 68.868 -0.075 0.000 0.876 42 T HN 0.393 nan 8.240 nan 0.000 0.455 43 A N 3.540 126.172 122.820 -0.313 0.000 1.903 43 A HA -0.239 4.081 4.320 0.000 0.000 0.219 43 A C 2.507 179.905 177.584 -0.311 0.000 1.191 43 A CA 2.342 54.017 52.037 -0.603 0.000 0.638 43 A CB -0.856 17.187 19.000 -1.596 0.000 0.823 43 A HN 0.773 nan 8.150 nan 0.000 0.451 44 R N -1.189 119.318 120.500 0.012 0.000 2.139 44 R HA -0.180 4.160 4.340 0.000 0.000 0.243 44 R C 1.759 178.141 176.300 0.137 0.000 1.145 44 R CA 1.912 58.205 56.100 0.321 0.000 0.976 44 R CB -0.727 29.761 30.300 0.313 0.000 0.866 44 R HN 0.421 nan 8.270 nan 0.000 0.449 45 M N 1.078 120.710 119.600 0.053 0.000 2.159 45 M HA -0.047 4.433 4.480 0.000 0.000 0.263 45 M C 2.324 178.644 176.300 0.033 0.000 1.063 45 M CA 1.114 56.437 55.300 0.039 0.000 1.110 45 M CB -0.990 31.616 32.600 0.011 0.000 1.374 45 M HN 0.045 nan 8.290 nan 0.000 0.411 46 V N 0.646 120.558 119.914 -0.004 0.000 2.343 46 V HA -0.154 3.966 4.120 0.000 0.000 0.247 46 V C 2.487 178.604 176.094 0.038 0.000 1.051 46 V CA 1.710 63.999 62.300 -0.019 0.000 1.036 46 V CB -1.239 30.540 31.823 -0.074 0.000 0.654 46 V HN 0.464 nan 8.190 nan 0.000 0.451 47 V N -1.558 118.406 119.914 0.083 0.000 3.573 47 V HA 0.178 4.298 4.120 0.000 0.000 0.270 47 V C 2.090 178.248 176.094 0.107 0.000 1.221 47 V CA 1.230 63.597 62.300 0.111 0.000 1.163 47 V CB -0.461 31.456 31.823 0.156 0.000 0.847 47 V HN 0.371 nan 8.190 nan 0.000 0.468 48 R N 0.378 120.940 120.500 0.103 0.000 2.195 48 R HA 0.247 4.587 4.340 0.000 0.000 0.197 48 R C 2.122 178.486 176.300 0.107 0.000 0.990 48 R CA 1.329 57.484 56.100 0.092 0.000 1.048 48 R CB -0.432 29.916 30.300 0.080 0.000 0.997 48 R HN 0.589 nan 8.270 nan 0.000 0.502 49 Q N 0.892 120.775 119.800 0.139 0.000 2.077 49 Q HA -0.100 4.240 4.340 0.000 0.000 0.206 49 Q C -0.965 175.185 176.000 0.250 0.000 0.989 49 Q CA 2.167 58.096 55.803 0.209 0.000 0.853 49 Q CB -0.852 28.046 28.738 0.268 0.000 0.907 49 Q HN 0.349 nan 8.270 nan 0.000 0.418 50 P HA -0.126 nan 4.420 nan 0.000 0.231 50 P C 0.615 177.942 177.300 0.044 0.000 1.158 50 P CA 1.133 64.342 63.100 0.182 0.000 0.763 50 P CB 0.029 31.887 31.700 0.263 0.000 0.805 51 L N -0.785 120.475 121.223 0.063 0.000 2.416 51 L HA 0.138 4.478 4.340 0.000 0.000 0.216 51 L C 1.636 178.518 176.870 0.019 0.000 1.098 51 L CA 0.538 55.400 54.840 0.037 0.000 0.840 51 L CB -0.768 41.319 42.059 0.047 0.000 0.981 51 L HN -0.133 nan 8.230 nan 0.000 0.462 52 E N 0.528 120.741 120.200 0.021 0.000 2.445 52 E HA 0.087 4.438 4.350 0.000 0.000 0.189 52 E C 1.557 178.140 176.600 -0.029 0.000 1.069 52 E CA 0.246 56.651 56.400 0.008 0.000 0.871 52 E CB 0.592 30.310 29.700 0.029 0.000 0.991 52 E HN 0.328 nan 8.360 nan 0.000 0.481 53 L N -0.133 121.053 121.223 -0.063 0.000 2.588 53 L HA 0.059 4.399 4.340 0.000 0.000 0.194 53 L C 1.868 178.692 176.870 -0.076 0.000 1.070 53 L CA 0.842 55.615 54.840 -0.110 0.000 0.852 53 L CB -0.237 41.683 42.059 -0.232 0.000 1.199 53 L HN 0.041 nan 8.230 nan 0.000 0.486 54 V N -2.432 117.451 119.914 -0.053 0.000 3.621 54 V HA 0.253 4.373 4.120 0.000 0.000 0.285 54 V C 0.009 176.116 176.094 0.023 0.000 1.346 54 V CA 0.058 62.348 62.300 -0.016 0.000 1.104 54 V CB -0.374 31.454 31.823 0.009 0.000 0.913 54 V HN 0.601 nan 8.190 nan 0.000 0.432 55 D N 0.517 120.924 120.400 0.013 0.000 10.582 55 D HA -0.166 4.474 4.640 0.000 0.000 0.328 55 D C -0.328 175.997 176.300 0.042 0.000 3.012 55 D CA 1.711 55.727 54.000 0.026 0.000 2.655 55 D CB -0.574 40.241 40.800 0.026 0.000 1.141 55 D HN 0.883 nan 8.370 nan 0.000 0.896 56 M N -0.371 119.249 119.600 0.034 0.000 1.732 56 M HA 0.439 4.919 4.480 0.000 0.000 0.564 56 M C 0.841 177.156 176.300 0.026 0.000 2.219 56 M CA -0.332 54.987 55.300 0.031 0.000 0.549 56 M CB 0.008 32.625 32.600 0.028 0.000 4.299 56 M HN 0.692 nan 8.290 nan 0.000 0.459 57 V N -0.638 119.290 119.914 0.024 0.000 0.413 57 V HA -0.357 3.763 4.120 0.000 0.000 0.087 57 V C 0.642 176.748 176.094 0.020 0.000 2.753 57 V CA 2.656 64.970 62.300 0.024 0.000 3.809 57 V CB -2.183 29.656 31.823 0.027 0.000 1.090 57 V HN 1.064 nan 8.190 nan 0.000 1.133 58 E N -1.236 118.976 120.200 0.019 0.000 2.713 58 E HA 0.215 4.565 4.350 0.000 0.000 0.199 58 E C 1.116 177.726 176.600 0.017 0.000 0.940 58 E CA 0.333 56.743 56.400 0.017 0.000 1.310 58 E CB 0.037 29.747 29.700 0.017 0.000 1.129 58 E HN 0.403 nan 8.360 nan 0.000 0.557 59 K N 1.441 121.853 120.400 0.019 0.000 2.242 59 K HA 0.190 4.510 4.320 0.000 0.000 0.200 59 K C -0.207 176.397 176.600 0.007 0.000 1.050 59 K CA 0.817 57.119 56.287 0.025 0.000 0.981 59 K CB 0.374 32.900 32.500 0.043 0.000 0.795 59 K HN 0.303 nan 8.250 nan 0.000 0.477 60 L N -0.569 120.648 121.223 -0.010 0.000 2.526 60 L HA 0.504 4.844 4.340 0.000 0.000 0.263 60 L C -0.734 176.122 176.870 -0.023 0.000 0.943 60 L CA -1.023 53.789 54.840 -0.046 0.000 0.859 60 L CB 1.494 43.475 42.059 -0.130 0.000 1.313 60 L HN -0.257 nan 8.230 nan 0.000 0.406 61 D N 2.333 122.724 120.400 -0.015 0.000 2.356 61 D HA 0.678 5.318 4.640 0.000 0.000 0.258 61 D C -0.112 176.208 176.300 0.034 0.000 1.279 61 D CA 0.235 54.242 54.000 0.012 0.000 1.016 61 D CB 0.747 41.554 40.800 0.012 0.000 1.107 61 D HN 0.796 nan 8.370 nan 0.000 0.544 62 L N -2.552 118.716 121.223 0.075 0.000 2.866 62 L HA 0.490 4.830 4.340 0.000 0.000 0.298 62 L C -1.613 175.406 176.870 0.248 0.000 0.848 62 L CA -0.883 54.039 54.840 0.137 0.000 1.088 62 L CB 0.729 42.845 42.059 0.096 0.000 1.661 62 L HN 0.632 nan 8.230 nan 0.000 0.343 63 Y N 0.160 120.518 120.300 0.097 0.000 2.357 63 Y HA 0.693 5.243 4.550 0.000 0.000 0.319 63 Y C -1.832 174.162 175.900 0.157 0.000 1.225 63 Y CA -0.575 57.585 58.100 0.100 0.000 1.095 63 Y CB 1.461 39.963 38.460 0.070 0.000 1.302 63 Y HN 0.575 nan 8.280 nan 0.000 0.429 64 I N 4.046 124.382 120.570 -0.390 0.000 2.686 64 I HA 0.574 4.744 4.170 0.000 0.000 0.295 64 I C -0.848 174.999 176.117 -0.449 0.000 1.114 64 I CA -0.479 60.641 61.300 -0.300 0.000 1.038 64 I CB 2.686 40.548 38.000 -0.230 0.000 1.238 64 I HN 0.579 nan 8.210 nan 0.000 0.420 65 T N 3.821 118.234 114.554 -0.234 0.000 3.198 65 T HA 0.373 4.723 4.350 0.000 0.000 0.352 65 T C -0.769 173.899 174.700 -0.053 0.000 1.197 65 T CA -0.344 61.659 62.100 -0.162 0.000 1.427 65 T CB 0.786 69.615 68.868 -0.065 0.000 0.983 65 T HN 0.330 nan 8.240 nan 0.000 0.560 66 V N 2.461 122.318 119.914 -0.095 0.000 2.612 66 V HA 0.688 4.808 4.120 0.000 0.000 0.301 66 V C 0.051 176.208 176.094 0.106 0.000 1.046 66 V CA -0.413 61.885 62.300 -0.002 0.000 0.946 66 V CB 1.811 33.610 31.823 -0.039 0.000 1.003 66 V HN 0.800 nan 8.190 nan 0.000 0.459 67 K N 3.390 123.859 120.400 0.115 0.000 2.646 67 K HA 0.296 4.616 4.320 0.000 0.000 0.177 67 K C 0.109 176.766 176.600 0.096 0.000 1.222 67 K CA 0.215 56.577 56.287 0.125 0.000 1.138 67 K CB 0.793 33.350 32.500 0.094 0.000 0.955 67 K HN 0.815 nan 8.250 nan 0.000 0.524 68 G N 0.012 108.868 108.800 0.093 0.000 2.371 68 G HA2 0.593 4.553 3.960 0.000 0.000 0.326 68 G HA3 0.593 4.553 3.960 0.000 0.000 0.326 68 G C 0.259 175.201 174.900 0.071 0.000 1.127 68 G CA 0.171 45.312 45.100 0.069 0.000 0.885 68 G HN 0.271 nan 8.290 nan 0.000 0.477 69 G N 0.179 109.009 108.800 0.050 0.000 2.804 69 G HA2 0.270 4.230 3.960 0.000 0.000 0.230 69 G HA3 0.270 4.230 3.960 0.000 0.000 0.230 69 G C 0.988 175.920 174.900 0.052 0.000 1.386 69 G CA 0.019 45.144 45.100 0.042 0.000 0.875 69 G HN 1.604 nan 8.290 nan 0.000 0.557 70 G N -1.082 107.742 108.800 0.040 0.000 2.792 70 G HA2 0.385 4.345 3.960 0.000 0.000 0.147 70 G HA3 0.385 4.345 3.960 0.000 0.000 0.147 70 G C 1.566 176.510 174.900 0.074 0.000 1.838 70 G CA 0.870 45.994 45.100 0.040 0.000 0.980 70 G HN 0.905 nan 8.290 nan 0.000 0.436 71 I N -0.768 119.840 120.570 0.063 0.000 2.685 71 I HA -0.008 4.162 4.170 0.000 0.000 0.251 71 I C 2.980 179.136 176.117 0.065 0.000 1.102 71 I CA 0.633 62.004 61.300 0.117 0.000 1.442 71 I CB -0.006 38.038 38.000 0.073 0.000 1.194 71 I HN 0.229 nan 8.210 nan 0.000 0.448 72 S N 1.068 116.747 115.700 -0.035 0.000 2.402 72 S HA -0.080 4.390 4.470 0.000 0.000 0.229 72 S C 2.046 176.622 174.600 -0.040 0.000 1.021 72 S CA 1.243 59.380 58.200 -0.105 0.000 0.974 72 S CB -0.560 62.583 63.200 -0.096 0.000 0.800 72 S HN 0.612 nan 8.310 nan 0.000 0.484 73 G N 1.871 110.677 108.800 0.010 0.000 2.418 73 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 73 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 73 G C 1.382 176.322 174.900 0.067 0.000 1.158 73 G CA 0.539 45.654 45.100 0.025 0.000 0.771 73 G HN 0.350 nan 8.290 nan 0.000 0.545 74 Q N 0.872 120.758 119.800 0.143 0.000 1.967 74 Q HA -0.204 4.136 4.340 0.000 0.000 0.210 74 Q C 3.014 179.133 176.000 0.199 0.000 1.005 74 Q CA 1.758 57.695 55.803 0.223 0.000 0.862 74 Q CB -1.186 27.823 28.738 0.452 0.000 0.939 74 Q HN 0.418 nan 8.270 nan 0.000 0.417 75 A N 1.166 124.143 122.820 0.262 0.000 2.042 75 A HA -0.168 4.152 4.320 0.000 0.000 0.222 75 A C 2.340 179.964 177.584 0.067 0.000 1.167 75 A CA 1.954 54.102 52.037 0.186 0.000 0.649 75 A CB -1.219 17.748 19.000 -0.056 0.000 0.809 75 A HN 0.525 nan 8.150 nan 0.000 0.457 76 G N -0.532 108.287 108.800 0.032 0.000 2.440 76 G HA2 -0.057 3.903 3.960 0.000 0.000 0.218 76 G HA3 -0.057 3.903 3.960 0.000 0.000 0.218 76 G C 1.704 176.621 174.900 0.029 0.000 1.154 76 G CA 1.420 46.523 45.100 0.004 0.000 0.767 76 G HN 0.895 nan 8.290 nan 0.000 0.552 77 A N 0.437 123.284 122.820 0.044 0.000 2.014 77 A HA 0.169 4.489 4.320 0.000 0.000 0.218 77 A C 2.363 179.990 177.584 0.072 0.000 1.163 77 A CA 0.948 53.024 52.037 0.066 0.000 0.652 77 A CB -0.247 18.785 19.000 0.053 0.000 0.808 77 A HN 0.406 nan 8.150 nan 0.000 0.449 78 I N -0.847 119.753 120.570 0.051 0.000 2.179 78 I HA -0.252 3.918 4.170 0.000 0.000 0.242 78 I C 2.515 178.654 176.117 0.037 0.000 1.088 78 I CA 1.082 62.400 61.300 0.029 0.000 1.357 78 I CB -0.410 37.626 38.000 0.060 0.000 1.051 78 I HN 0.201 nan 8.210 nan 0.000 0.409 79 R N 0.084 120.616 120.500 0.053 0.000 2.193 79 R HA -0.187 4.153 4.340 0.000 0.000 0.229 79 R C 1.670 178.015 176.300 0.076 0.000 1.110 79 R CA 1.175 57.307 56.100 0.053 0.000 0.988 79 R CB -0.926 29.375 30.300 0.001 0.000 0.871 79 R HN 0.483 nan 8.270 nan 0.000 0.458 80 H N -0.885 118.170 119.070 -0.025 0.000 2.524 80 H HA 0.182 4.738 4.556 0.000 0.000 0.280 80 H C 1.311 176.593 175.328 -0.077 0.000 1.018 80 H CA 0.637 56.664 56.048 -0.035 0.000 1.165 80 H CB 0.278 30.022 29.762 -0.030 0.000 1.411 80 H HN 0.256 nan 8.280 nan 0.000 0.569 81 G N -1.092 107.653 108.800 -0.092 0.000 2.599 81 G HA2 0.075 4.035 3.960 0.000 0.000 0.196 81 G HA3 0.075 4.035 3.960 0.000 0.000 0.196 81 G C 1.236 176.041 174.900 -0.158 0.000 1.148 81 G CA 0.057 45.036 45.100 -0.202 0.000 0.809 81 G HN 0.285 nan 8.290 nan 0.000 0.764 82 I N 1.715 122.244 120.570 -0.068 0.000 2.315 82 I HA -0.058 4.112 4.170 0.000 0.000 0.233 82 I C 3.112 179.215 176.117 -0.024 0.000 1.067 82 I CA 1.923 63.206 61.300 -0.028 0.000 1.376 82 I CB -0.518 37.496 38.000 0.024 0.000 1.143 82 I HN 0.208 nan 8.210 nan 0.000 0.421 83 T N -1.291 113.274 114.554 0.019 0.000 2.951 83 T HA -0.079 4.271 4.350 0.000 0.000 0.268 83 T C 2.027 176.708 174.700 -0.031 0.000 1.073 83 T CA 0.440 62.551 62.100 0.019 0.000 1.134 83 T CB -0.299 68.640 68.868 0.119 0.000 0.884 83 T HN 0.131 nan 8.240 nan 0.000 0.479 84 R N 1.425 121.877 120.500 -0.080 0.000 2.105 84 R HA 0.044 4.384 4.340 0.000 0.000 0.239 84 R C 2.277 178.485 176.300 -0.152 0.000 1.135 84 R CA 1.648 57.645 56.100 -0.172 0.000 0.967 84 R CB -0.640 29.428 30.300 -0.386 0.000 0.861 84 R HN 0.566 nan 8.270 nan 0.000 0.442 85 A N -0.364 122.373 122.820 -0.139 0.000 2.343 85 A HA 0.162 4.482 4.320 0.000 0.000 0.223 85 A C 1.379 178.908 177.584 -0.091 0.000 1.214 85 A CA -0.324 51.649 52.037 -0.107 0.000 0.900 85 A CB 0.250 19.179 19.000 -0.120 0.000 0.942 85 A HN 0.223 nan 8.150 nan 0.000 0.507 86 L N 1.352 122.529 121.223 -0.077 0.000 2.912 86 L HA 0.093 4.433 4.340 0.000 0.000 0.246 86 L C 1.561 178.387 176.870 -0.073 0.000 1.371 86 L CA -0.010 54.792 54.840 -0.063 0.000 1.196 86 L CB 0.071 42.112 42.059 -0.030 0.000 1.596 86 L HN 0.614 nan 8.230 nan 0.000 0.429 87 M N -2.313 117.227 119.600 -0.100 0.000 2.279 87 M HA 0.140 4.620 4.480 0.000 0.000 0.306 87 M C 1.030 177.257 176.300 -0.120 0.000 0.965 87 M CA 0.413 55.658 55.300 -0.092 0.000 1.038 87 M CB 0.070 32.629 32.600 -0.068 0.000 1.636 87 M HN 0.135 nan 8.290 nan 0.000 0.574 88 E N 0.447 120.526 120.200 -0.202 0.000 2.042 88 E HA -0.105 4.245 4.350 0.000 0.000 0.189 88 E C 1.793 178.245 176.600 -0.248 0.000 0.974 88 E CA 1.220 57.450 56.400 -0.283 0.000 0.806 88 E CB -1.446 27.901 29.700 -0.588 0.000 0.769 88 E HN 0.451 nan 8.360 nan 0.000 0.451 89 Y N 1.723 121.758 120.300 -0.441 0.000 2.651 89 Y HA -0.059 4.491 4.550 0.000 0.000 0.293 89 Y C -0.465 175.348 175.900 -0.146 0.000 1.151 89 Y CA 1.019 58.960 58.100 -0.265 0.000 1.362 89 Y CB 0.006 38.342 38.460 -0.207 0.000 0.973 89 Y HN 0.074 nan 8.280 nan 0.000 0.561 90 D N -0.987 119.303 120.400 -0.184 0.000 2.491 90 D HA 0.082 4.722 4.640 0.000 0.000 0.232 90 D C 0.410 176.633 176.300 -0.129 0.000 1.334 90 D CA -0.060 53.816 54.000 -0.207 0.000 0.909 90 D CB 0.257 40.922 40.800 -0.225 0.000 1.513 90 D HN -0.059 nan 8.370 nan 0.000 0.514 91 E N 0.535 120.672 120.200 -0.106 0.000 2.153 91 E HA -0.108 4.242 4.350 0.000 0.000 0.194 91 E C 1.340 177.900 176.600 -0.066 0.000 0.988 91 E CA 0.907 57.262 56.400 -0.075 0.000 0.811 91 E CB 0.119 29.786 29.700 -0.055 0.000 0.746 91 E HN 0.231 nan 8.360 nan 0.000 0.466 92 S N -0.866 114.791 115.700 -0.073 0.000 2.754 92 S HA 0.129 4.599 4.470 0.000 0.000 0.223 92 S C 1.165 175.725 174.600 -0.068 0.000 0.951 92 S CA -0.159 58.004 58.200 -0.062 0.000 0.954 92 S CB -0.239 62.925 63.200 -0.061 0.000 0.780 92 S HN 0.315 nan 8.310 nan 0.000 0.509 93 L N 0.032 121.209 121.223 -0.077 0.000 2.590 93 L HA 0.319 4.659 4.340 0.000 0.000 0.227 93 L C 2.466 179.295 176.870 -0.070 0.000 1.099 93 L CA -0.124 54.667 54.840 -0.081 0.000 0.872 93 L CB -0.147 41.855 42.059 -0.095 0.000 1.088 93 L HN 0.150 nan 8.230 nan 0.000 0.479 94 R N -0.022 120.443 120.500 -0.057 0.000 2.115 94 R HA -0.238 4.102 4.340 0.000 0.000 0.239 94 R C 2.368 178.647 176.300 -0.035 0.000 1.133 94 R CA 1.982 58.057 56.100 -0.043 0.000 0.935 94 R CB -1.082 29.199 30.300 -0.033 0.000 0.853 94 R HN 0.271 nan 8.270 nan 0.000 0.433 95 S N 0.770 116.450 115.700 -0.034 0.000 2.392 95 S HA -0.150 4.320 4.470 0.000 0.000 0.232 95 S C 0.905 175.485 174.600 -0.033 0.000 1.041 95 S CA 1.291 59.475 58.200 -0.026 0.000 1.026 95 S CB -0.083 63.101 63.200 -0.026 0.000 0.845 95 S HN 0.253 nan 8.310 nan 0.000 0.465 96 E N 0.694 120.860 120.200 -0.057 0.000 2.365 96 E HA 0.201 4.551 4.350 0.000 0.000 0.188 96 E C 0.880 177.409 176.600 -0.118 0.000 1.102 96 E CA 0.140 56.489 56.400 -0.085 0.000 0.927 96 E CB -0.138 29.499 29.700 -0.105 0.000 1.073 96 E HN 0.577 nan 8.360 nan 0.000 0.467 97 L N -1.740 119.448 121.223 -0.058 0.000 2.953 97 L HA 0.253 4.593 4.340 0.000 0.000 0.258 97 L C 1.917 178.833 176.870 0.077 0.000 1.100 97 L CA -0.092 54.737 54.840 -0.018 0.000 0.971 97 L CB 0.269 42.321 42.059 -0.012 0.000 1.474 97 L HN -0.040 nan 8.230 nan 0.000 0.540 98 R N 0.636 121.162 120.500 0.044 0.000 2.128 98 R HA 0.024 4.364 4.340 0.000 0.000 0.211 98 R C 1.987 178.322 176.300 0.059 0.000 1.067 98 R CA 0.444 56.577 56.100 0.055 0.000 1.010 98 R CB 0.143 30.460 30.300 0.029 0.000 0.922 98 R HN 0.065 nan 8.270 nan 0.000 0.457 99 K N 0.636 121.061 120.400 0.041 0.000 2.439 99 K HA 0.028 4.348 4.320 0.000 0.000 0.197 99 K C 1.233 177.875 176.600 0.069 0.000 1.041 99 K CA 0.877 57.187 56.287 0.039 0.000 0.970 99 K CB 0.248 32.757 32.500 0.015 0.000 0.773 99 K HN 0.140 nan 8.250 nan 0.000 0.479 100 A N -0.273 122.618 122.820 0.118 0.000 2.288 100 A HA 0.269 4.589 4.320 0.000 0.000 0.216 100 A C 1.109 178.893 177.584 0.334 0.000 1.199 100 A CA 0.571 52.748 52.037 0.235 0.000 0.891 100 A CB 0.244 19.370 19.000 0.210 0.000 0.923 100 A HN 0.358 nan 8.150 nan 0.000 0.500 101 G N -1.455 107.484 108.800 0.231 0.000 2.160 101 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 101 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 101 G C 0.267 175.227 174.900 0.100 0.000 1.022 101 G CA 0.471 45.647 45.100 0.126 0.000 0.741 101 G HN 0.364 nan 8.290 nan 0.000 0.508 102 F N -0.229 119.723 119.950 0.004 0.000 2.776 102 F HA 0.232 4.759 4.527 0.000 0.000 0.300 102 F C 2.367 178.172 175.800 0.007 0.000 1.116 102 F CA 1.153 59.155 58.000 0.004 0.000 1.375 102 F CB 0.364 39.361 39.000 -0.005 0.000 1.109 102 F HN 0.324 nan 8.300 nan 0.000 0.585 103 V N -4.347 115.666 119.914 0.164 0.000 2.690 103 V HA 0.125 4.245 4.120 0.000 0.000 0.240 103 V C 1.078 177.232 176.094 0.100 0.000 1.078 103 V CA 0.081 62.440 62.300 0.097 0.000 1.102 103 V CB -1.241 30.619 31.823 0.063 0.000 0.800 103 V HN -0.009 nan 8.190 nan 0.000 0.479 104 T N 3.814 118.415 114.554 0.078 0.000 2.830 104 T HA 0.014 4.364 4.350 0.000 0.000 0.282 104 T C 0.224 174.967 174.700 0.071 0.000 1.024 104 T CA 0.626 62.764 62.100 0.063 0.000 1.144 104 T CB -0.105 68.785 68.868 0.036 0.000 1.035 104 T HN 0.385 nan 8.240 nan 0.000 0.507 105 R N 2.456 122.997 120.500 0.069 0.000 2.357 105 R HA 0.104 4.444 4.340 0.000 0.000 0.296 105 R C -0.174 176.112 176.300 -0.024 0.000 1.052 105 R CA -0.752 55.359 56.100 0.019 0.000 0.988 105 R CB 0.564 30.855 30.300 -0.015 0.000 1.025 105 R HN 0.702 nan 8.270 nan 0.000 0.469 106 D N 2.480 122.849 120.400 -0.052 0.000 2.489 106 D HA 0.064 4.704 4.640 0.000 0.000 0.237 106 D C -0.031 176.240 176.300 -0.049 0.000 1.212 106 D CA 0.136 54.107 54.000 -0.048 0.000 1.058 106 D CB 0.111 40.878 40.800 -0.056 0.000 1.098 106 D HN 0.507 nan 8.370 nan 0.000 0.509 107 A N 4.657 127.456 122.820 -0.035 0.000 2.958 107 A HA 0.198 4.518 4.320 0.000 0.000 0.247 107 A C 0.153 177.722 177.584 -0.025 0.000 1.679 107 A CA -0.418 51.601 52.037 -0.030 0.000 1.345 107 A CB -0.568 18.421 19.000 -0.019 0.000 1.013 107 A HN 0.593 nan 8.150 nan 0.000 0.641 108 R N -0.581 119.902 120.500 -0.029 0.000 2.695 108 R HA 0.537 4.877 4.340 0.000 0.000 0.288 108 R C -0.867 175.417 176.300 -0.026 0.000 1.344 108 R CA -0.452 55.633 56.100 -0.024 0.000 1.005 108 R CB 0.351 30.637 30.300 -0.023 0.000 1.233 108 R HN 0.341 nan 8.270 nan 0.000 0.442 109 Q N 2.178 121.965 119.800 -0.022 0.000 2.486 109 Q HA 0.565 4.905 4.340 0.000 0.000 0.274 109 Q C -0.037 175.953 176.000 -0.016 0.000 1.076 109 Q CA -1.161 54.630 55.803 -0.020 0.000 0.872 109 Q CB 2.089 30.816 28.738 -0.020 0.000 1.383 109 Q HN 0.542 nan 8.270 nan 0.000 0.478 110 V N -0.911 118.995 119.914 -0.014 0.000 3.367 110 V HA 0.101 4.221 4.120 0.000 0.000 0.304 110 V C -0.146 175.942 176.094 -0.010 0.000 1.131 110 V CA -0.067 62.226 62.300 -0.011 0.000 1.233 110 V CB 0.446 32.264 31.823 -0.009 0.000 1.021 110 V HN 0.835 nan 8.190 nan 0.000 0.497 111 E N 1.517 121.712 120.200 -0.008 0.000 2.191 111 E HA 0.438 4.788 4.350 0.000 0.000 0.278 111 E C 0.050 176.646 176.600 -0.006 0.000 0.972 111 E CA -1.019 55.377 56.400 -0.007 0.000 0.804 111 E CB 0.999 30.695 29.700 -0.007 0.000 1.110 111 E HN 0.826 nan 8.360 nan 0.000 0.394 112 R N 3.610 124.107 120.500 -0.006 0.000 2.446 112 R HA 0.039 4.379 4.340 0.000 0.000 0.314 112 R C 0.126 176.423 176.300 -0.005 0.000 1.003 112 R CA -0.418 55.679 56.100 -0.005 0.000 1.018 112 R CB 0.366 30.664 30.300 -0.005 0.000 0.945 112 R HN 0.197 nan 8.270 nan 0.000 0.419 113 K N 4.647 125.044 120.400 -0.004 0.000 2.366 113 K HA -0.086 4.234 4.320 0.000 0.000 0.272 113 K C -0.688 175.909 176.600 -0.005 0.000 1.151 113 K CA 0.612 56.897 56.287 -0.004 0.000 1.173 113 K CB 0.281 32.779 32.500 -0.004 0.000 0.853 113 K HN 0.573 nan 8.250 nan 0.000 0.473 114 K N 2.385 122.781 120.400 -0.006 0.000 2.237 114 K HA 0.076 4.396 4.320 0.000 0.000 0.270 114 K C 0.118 176.714 176.600 -0.008 0.000 1.015 114 K CA -0.576 55.707 56.287 -0.007 0.000 0.949 114 K CB 1.370 33.865 32.500 -0.008 0.000 0.976 114 K HN 0.389 nan 8.250 nan 0.000 0.472 115 V N 2.665 122.574 119.914 -0.008 0.000 2.752 115 V HA 0.065 4.185 4.120 0.000 0.000 0.306 115 V C 0.885 176.972 176.094 -0.012 0.000 1.099 115 V CA 1.523 63.817 62.300 -0.010 0.000 1.240 115 V CB -0.480 31.337 31.823 -0.010 0.000 0.887 115 V HN 1.002 nan 8.190 nan 0.000 0.499 116 G N 5.212 114.005 108.800 -0.012 0.000 2.314 116 G HA2 -0.203 3.757 3.960 0.000 0.000 0.292 116 G HA3 -0.203 3.757 3.960 0.000 0.000 0.292 116 G C -0.513 174.379 174.900 -0.013 0.000 1.059 116 G CA 0.440 45.532 45.100 -0.014 0.000 0.982 116 G HN 1.325 nan 8.290 nan 0.000 0.505 117 L N -1.604 119.614 121.223 -0.008 0.000 2.830 117 L HA 0.323 4.663 4.340 0.000 0.000 0.259 117 L C 1.479 178.347 176.870 -0.003 0.000 0.943 117 L CA -1.085 53.752 54.840 -0.006 0.000 0.997 117 L CB 1.103 43.158 42.059 -0.007 0.000 1.427 117 L HN 0.143 nan 8.230 nan 0.000 0.456 118 R N 0.952 121.452 120.500 -0.000 0.000 2.185 118 R HA -0.109 4.231 4.340 0.000 0.000 0.247 118 R C 0.184 176.484 176.300 -0.000 0.000 1.159 118 R CA 1.403 57.504 56.100 0.001 0.000 0.988 118 R CB 0.144 30.446 30.300 0.003 0.000 0.871 118 R HN 0.439 nan 8.270 nan 0.000 0.458 119 K N -1.492 118.907 120.400 -0.001 0.000 3.320 119 K HA 0.230 4.550 4.320 0.000 0.000 0.194 119 K C -0.318 176.280 176.600 -0.003 0.000 1.085 119 K CA 0.396 56.682 56.287 -0.002 0.000 0.901 119 K CB 1.680 34.179 32.500 -0.001 0.000 0.765 119 K HN 0.119 nan 8.250 nan 0.000 0.480 120 A N 0.876 123.694 122.820 -0.004 0.000 3.408 120 A HA -0.323 3.997 4.320 0.000 0.000 0.269 120 A C 1.294 178.875 177.584 -0.005 0.000 1.124 120 A CA 2.297 54.331 52.037 -0.005 0.000 0.999 120 A CB -1.017 17.980 19.000 -0.005 0.000 1.067 120 A HN 0.637 nan 8.150 nan 0.000 0.815 121 R N -2.900 117.598 120.500 -0.004 0.000 3.071 121 R HA 0.132 4.472 4.340 0.000 0.000 0.138 121 R C 0.775 177.075 176.300 -0.000 0.000 0.826 121 R CA -0.144 55.955 56.100 -0.003 0.000 1.659 121 R CB 0.140 30.438 30.300 -0.002 0.000 1.678 121 R HN 0.314 nan 8.270 nan 0.000 0.514 122 R N 2.878 123.379 120.500 0.002 0.000 2.474 122 R HA 0.059 4.399 4.340 0.000 0.000 0.339 122 R C -0.609 175.695 176.300 0.006 0.000 1.033 122 R CA 0.353 56.457 56.100 0.006 0.000 0.997 122 R CB 0.099 30.403 30.300 0.006 0.000 0.963 122 R HN -0.062 nan 8.270 nan 0.000 0.438 123 R N 5.257 125.763 120.500 0.010 0.000 2.390 123 R HA 0.280 4.620 4.340 0.000 0.000 0.291 123 R C -1.856 174.457 176.300 0.021 0.000 1.070 123 R CA -1.289 54.814 56.100 0.006 0.000 1.014 123 R CB 0.634 30.936 30.300 0.002 0.000 1.007 123 R HN 0.451 nan 8.270 nan 0.000 0.466 124 P HA 0.005 nan 4.420 nan 0.000 0.271 124 P C -1.026 176.324 177.300 0.082 0.000 1.216 124 P CA -0.223 62.899 63.100 0.036 0.000 0.771 124 P CB 0.881 32.591 31.700 0.018 0.000 0.864 125 Q N 3.351 123.221 119.800 0.117 0.000 2.697 125 Q HA 0.482 4.822 4.340 0.000 0.000 0.196 125 Q C -0.145 176.063 176.000 0.348 0.000 1.121 125 Q CA -0.238 55.694 55.803 0.215 0.000 1.151 125 Q CB 0.376 29.185 28.738 0.118 0.000 1.250 125 Q HN 0.568 nan 8.270 nan 0.000 0.658 126 F N -3.590 116.359 119.950 -0.002 0.000 3.737 126 F HA 0.520 5.047 4.527 0.000 0.000 0.327 126 F C -1.905 173.894 175.800 -0.001 0.000 1.053 126 F CA -0.488 57.511 58.000 -0.001 0.000 0.825 126 F CB 0.973 39.972 39.000 -0.001 0.000 1.651 126 F HN 0.788 nan 8.300 nan 0.000 0.485 127 S N 1.069 116.438 115.700 -0.551 0.000 2.317 127 S HA 0.650 5.120 4.470 0.000 0.000 0.208 127 S C -1.139 173.278 174.600 -0.305 0.000 0.849 127 S CA -0.586 57.256 58.200 -0.595 0.000 1.042 127 S CB 1.288 64.330 63.200 -0.264 0.000 1.316 127 S HN 1.102 nan 8.310 nan 0.000 0.386 128 K N 0.964 121.165 120.400 -0.332 0.000 2.260 128 K HA 0.706 5.026 4.320 0.000 0.000 0.254 128 K C -1.582 175.052 176.600 0.057 0.000 0.757 128 K CA -0.601 55.682 56.287 -0.007 0.000 0.605 128 K CB 0.735 33.336 32.500 0.167 0.000 1.374 128 K HN 0.503 nan 8.250 nan 0.000 0.346 129 R N 0.000 120.574 120.500 0.124 0.000 2.786 129 R HA 0.000 4.340 4.340 0.000 0.000 0.208 129 R CA 0.000 56.167 56.100 0.111 0.000 0.921 129 R CB 0.000 30.331 30.300 0.051 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535