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 3i1s_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 0.000 175.465 175.510 -0.074 0.000 1.280 3 N CA 0.000 53.023 53.050 -0.044 0.000 0.885 3 N CB 0.000 38.490 38.487 0.006 0.000 1.341 4 Q N 2.110 121.830 119.800 -0.134 0.000 2.369 4 Q HA 0.001 4.341 4.340 0.000 0.000 0.295 4 Q C -0.744 175.332 176.000 0.127 0.000 1.075 4 Q CA 0.335 56.052 55.803 -0.142 0.000 0.941 4 Q CB 0.541 29.175 28.738 -0.174 0.000 1.260 4 Q HN 0.452 nan 8.270 nan 0.000 0.417 5 Y N 0.086 120.488 120.300 0.169 0.000 2.453 5 Y HA 0.485 5.035 4.550 0.000 0.000 0.326 5 Y C -0.513 175.645 175.900 0.430 0.000 1.186 5 Y CA -1.203 57.037 58.100 0.234 0.000 1.200 5 Y CB 1.234 39.805 38.460 0.185 0.000 1.247 5 Y HN 0.654 nan 8.280 nan 0.000 0.482 6 Y N -0.354 120.196 120.300 0.417 0.000 2.576 6 Y HA 0.758 5.308 4.550 0.000 0.000 0.346 6 Y C -0.677 175.316 175.900 0.154 0.000 1.018 6 Y CA -0.993 57.311 58.100 0.339 0.000 1.050 6 Y CB 2.552 41.268 38.460 0.427 0.000 1.280 6 Y HN 0.652 nan 8.280 nan 0.000 0.474 7 G N 2.160 110.386 108.800 -0.955 0.000 2.684 7 G HA2 0.360 4.320 3.960 0.000 0.000 0.289 7 G HA3 0.360 4.320 3.960 0.000 0.000 0.289 7 G C -1.699 172.635 174.900 -0.943 0.000 1.416 7 G CA -0.763 43.873 45.100 -0.772 0.000 1.235 7 G HN 0.554 nan 8.290 nan 0.000 0.576 8 T N 1.374 115.497 114.554 -0.717 0.000 2.814 8 T HA 0.530 4.880 4.350 0.000 0.000 0.297 8 T C 0.734 175.395 174.700 -0.065 0.000 0.956 8 T CA 0.295 62.219 62.100 -0.292 0.000 1.123 8 T CB 1.478 70.313 68.868 -0.055 0.000 0.902 8 T HN 0.795 nan 8.240 nan 0.000 0.528 9 G N 2.881 111.673 108.800 -0.013 0.000 2.437 9 G HA2 0.587 4.547 3.960 0.000 0.000 0.315 9 G HA3 0.587 4.547 3.960 0.000 0.000 0.315 9 G C -0.643 174.272 174.900 0.025 0.000 1.210 9 G CA -0.725 44.416 45.100 0.068 0.000 0.943 9 G HN 0.600 nan 8.290 nan 0.000 0.471 10 R N 1.268 121.745 120.500 -0.038 0.000 2.502 10 R HA 0.642 4.982 4.340 0.000 0.000 0.300 10 R C -0.832 175.360 176.300 -0.180 0.000 0.984 10 R CA -0.945 55.099 56.100 -0.093 0.000 0.882 10 R CB 1.437 31.688 30.300 -0.082 0.000 1.180 10 R HN 0.520 nan 8.270 nan 0.000 0.444 11 R N 3.032 123.473 120.500 -0.098 0.000 2.518 11 R HA 0.231 4.571 4.340 0.000 0.000 0.287 11 R C -1.365 174.907 176.300 -0.048 0.000 1.135 11 R CA -0.691 55.354 56.100 -0.092 0.000 0.967 11 R CB 0.652 30.913 30.300 -0.065 0.000 1.212 11 R HN 0.597 nan 8.270 nan 0.000 0.422 12 K N 3.793 124.165 120.400 -0.046 0.000 3.257 12 K HA -0.214 4.106 4.320 0.000 0.000 0.270 12 K C -0.982 175.608 176.600 -0.017 0.000 0.984 12 K CA 1.230 57.500 56.287 -0.027 0.000 0.739 12 K CB -1.238 31.250 32.500 -0.020 0.000 1.351 12 K HN 1.028 nan 8.250 nan 0.000 0.463 13 S N -0.232 115.456 115.700 -0.020 0.000 3.625 13 S HA -0.164 4.306 4.470 0.000 0.000 0.426 13 S C -0.948 173.652 174.600 -0.000 0.000 0.884 13 S CA 0.969 59.164 58.200 -0.009 0.000 1.322 13 S CB -0.571 62.628 63.200 -0.003 0.000 0.905 13 S HN 0.537 nan 8.310 nan 0.000 0.586 14 S N 1.676 117.374 115.700 -0.003 0.000 2.566 14 S HA 0.741 5.211 4.470 0.000 0.000 0.273 14 S C -0.162 174.444 174.600 0.010 0.000 1.157 14 S CA -0.115 58.092 58.200 0.011 0.000 0.938 14 S CB 1.933 65.143 63.200 0.016 0.000 1.087 14 S HN 1.185 nan 8.310 nan 0.000 0.474 15 A N 1.781 124.614 122.820 0.021 0.000 2.293 15 A HA 0.909 5.229 4.320 0.000 0.000 0.302 15 A C -0.005 177.593 177.584 0.024 0.000 1.119 15 A CA -0.544 51.509 52.037 0.026 0.000 0.823 15 A CB 0.780 19.801 19.000 0.034 0.000 1.097 15 A HN 1.441 nan 8.150 nan 0.000 0.491 16 A N 2.261 125.096 122.820 0.026 0.000 2.969 16 A HA 0.459 4.779 4.320 0.000 0.000 0.303 16 A C -0.201 177.391 177.584 0.012 0.000 1.198 16 A CA -0.575 51.466 52.037 0.007 0.000 0.819 16 A CB 0.279 19.278 19.000 -0.001 0.000 1.385 16 A HN 0.758 nan 8.150 nan 0.000 0.479 17 R N 0.962 121.482 120.500 0.033 0.000 2.446 17 R HA 0.282 4.622 4.340 0.000 0.000 0.325 17 R C -0.656 175.570 176.300 -0.122 0.000 0.997 17 R CA 0.302 56.435 56.100 0.056 0.000 1.010 17 R CB 0.386 30.606 30.300 -0.132 0.000 0.946 17 R HN 0.364 nan 8.270 nan 0.000 0.422 18 V N 5.886 125.726 119.914 -0.123 0.000 2.313 18 V HA 0.312 4.432 4.120 0.000 0.000 0.278 18 V C -0.510 175.590 176.094 0.010 0.000 1.017 18 V CA -0.681 61.562 62.300 -0.095 0.000 0.823 18 V CB 0.647 32.424 31.823 -0.078 0.000 1.010 18 V HN 0.436 nan 8.190 nan 0.000 0.443 19 F N 5.183 125.357 119.950 0.373 0.000 2.436 19 F HA 0.729 5.256 4.527 0.000 0.000 0.340 19 F C -0.093 175.831 175.800 0.207 0.000 1.113 19 F CA -1.318 56.856 58.000 0.291 0.000 1.022 19 F CB 1.631 40.731 39.000 0.167 0.000 1.128 19 F HN 0.254 nan 8.300 nan 0.000 0.466 20 I N 3.308 124.084 120.570 0.345 0.000 2.582 20 I HA 0.504 4.674 4.170 0.000 0.000 0.292 20 I C -1.112 175.018 176.117 0.022 0.000 1.066 20 I CA -0.773 60.639 61.300 0.186 0.000 1.053 20 I CB 1.913 40.025 38.000 0.187 0.000 1.241 20 I HN 0.518 nan 8.210 nan 0.000 0.421 21 K N 6.749 127.142 120.400 -0.013 0.000 2.527 21 K HA 0.460 4.780 4.320 0.000 0.000 0.260 21 K C -2.645 173.924 176.600 -0.051 0.000 0.937 21 K CA -1.532 54.691 56.287 -0.106 0.000 0.826 21 K CB 2.065 34.511 32.500 -0.091 0.000 1.359 21 K HN 0.207 nan 8.250 nan 0.000 0.434 22 P HA 0.017 nan 4.420 nan 0.000 0.252 22 P C -0.565 176.726 177.300 -0.014 0.000 1.694 22 P CA 0.281 63.367 63.100 -0.024 0.000 1.163 22 P CB 0.110 31.808 31.700 -0.004 0.000 1.934 23 G N 2.672 111.469 108.800 -0.005 0.000 3.022 23 G HA2 0.316 4.276 3.960 0.000 0.000 0.284 23 G HA3 0.316 4.276 3.960 0.000 0.000 0.284 23 G C -0.624 174.283 174.900 0.011 0.000 1.375 23 G CA -0.854 44.248 45.100 0.003 0.000 0.902 23 G HN 0.380 nan 8.290 nan 0.000 0.538 24 N N 0.219 118.928 118.700 0.015 0.000 2.386 24 N HA 0.159 4.899 4.740 0.000 0.000 0.273 24 N C 0.656 176.179 175.510 0.021 0.000 1.331 24 N CA 0.249 53.309 53.050 0.016 0.000 0.891 24 N CB 0.569 39.066 38.487 0.018 0.000 1.139 24 N HN 0.711 nan 8.380 nan 0.000 0.487 25 G N 2.866 111.676 108.800 0.017 0.000 2.687 25 G HA2 0.109 4.069 3.960 0.000 0.000 0.288 25 G HA3 0.109 4.069 3.960 0.000 0.000 0.288 25 G C -0.192 174.720 174.900 0.020 0.000 0.713 25 G CA -0.543 44.568 45.100 0.018 0.000 2.023 25 G HN 0.779 nan 8.290 nan 0.000 0.529 26 K N 2.234 122.650 120.400 0.026 0.000 2.525 26 K HA 0.374 4.694 4.320 0.000 0.000 0.254 26 K C -0.945 175.670 176.600 0.024 0.000 0.934 26 K CA -1.233 55.068 56.287 0.023 0.000 0.802 26 K CB 2.021 34.534 32.500 0.022 0.000 1.295 26 K HN -0.048 nan 8.250 nan 0.000 0.433 27 I N 2.757 123.336 120.570 0.014 0.000 2.533 27 I HA 0.021 4.191 4.170 0.000 0.000 0.284 27 I C -0.014 176.093 176.117 -0.017 0.000 1.109 27 I CA -0.247 61.052 61.300 -0.000 0.000 1.412 27 I CB 1.002 39.001 38.000 -0.002 0.000 1.396 27 I HN 0.432 nan 8.210 nan 0.000 0.543 28 V N 8.672 128.555 119.914 -0.052 0.000 2.320 28 V HA 0.286 4.406 4.120 0.000 0.000 0.257 28 V C 0.194 176.135 176.094 -0.256 0.000 0.996 28 V CA -0.455 61.779 62.300 -0.111 0.000 0.928 28 V CB 1.151 32.937 31.823 -0.061 0.000 1.169 28 V HN 0.553 nan 8.190 nan 0.000 0.475 29 I N 2.819 123.279 120.570 -0.185 0.000 2.337 29 I HA 0.357 4.527 4.170 0.000 0.000 0.291 29 I C 0.353 176.341 176.117 -0.216 0.000 1.046 29 I CA 0.151 61.320 61.300 -0.218 0.000 1.324 29 I CB 0.202 38.102 38.000 -0.166 0.000 1.409 29 I HN 0.637 nan 8.210 nan 0.000 0.494 30 N N 6.312 124.851 118.700 -0.268 0.000 2.667 30 N HA -0.279 4.461 4.740 0.000 0.000 0.263 30 N C 0.502 175.902 175.510 -0.184 0.000 1.038 30 N CA 1.445 54.375 53.050 -0.200 0.000 0.749 30 N CB -0.858 37.530 38.487 -0.166 0.000 0.892 30 N HN 0.962 nan 8.380 nan 0.000 0.546 31 Q N -2.882 116.818 119.800 -0.167 0.000 2.436 31 Q HA -0.324 4.016 4.340 0.000 0.000 0.264 31 Q C -0.764 175.165 176.000 -0.119 0.000 1.093 31 Q CA 1.656 57.395 55.803 -0.107 0.000 0.994 31 Q CB -0.717 27.982 28.738 -0.065 0.000 1.434 31 Q HN 0.545 nan 8.270 nan 0.000 0.520 32 R N 0.290 120.706 120.500 -0.139 0.000 2.854 32 R HA 0.690 5.030 4.340 0.000 0.000 0.271 32 R C -0.131 176.147 176.300 -0.038 0.000 0.996 32 R CA -0.188 55.846 56.100 -0.110 0.000 0.961 32 R CB 1.801 31.976 30.300 -0.207 0.000 1.182 32 R HN 0.394 nan 8.270 nan 0.000 0.479 33 S N 0.213 115.919 115.700 0.011 0.000 2.730 33 S HA 0.212 4.682 4.470 0.000 0.000 0.284 33 S C 1.224 175.864 174.600 0.067 0.000 1.153 33 S CA -0.782 57.435 58.200 0.028 0.000 0.995 33 S CB 0.846 64.062 63.200 0.026 0.000 1.058 33 S HN 0.511 nan 8.310 nan 0.000 0.552 34 L N 1.242 122.494 121.223 0.048 0.000 1.941 34 L HA -0.157 4.183 4.340 0.000 0.000 0.224 34 L C 2.220 179.145 176.870 0.092 0.000 1.081 34 L CA 2.097 56.971 54.840 0.056 0.000 0.784 34 L CB -1.293 40.789 42.059 0.038 0.000 0.894 34 L HN 0.893 nan 8.230 nan 0.000 0.436 35 E N -1.255 118.993 120.200 0.080 0.000 2.482 35 E HA -0.161 4.189 4.350 0.000 0.000 0.196 35 E C 1.998 178.679 176.600 0.134 0.000 1.047 35 E CA 0.052 56.505 56.400 0.088 0.000 0.869 35 E CB -0.045 29.689 29.700 0.056 0.000 0.836 35 E HN 0.525 nan 8.360 nan 0.000 0.520 36 Q N -0.041 119.856 119.800 0.161 0.000 2.082 36 Q HA -0.229 4.111 4.340 0.000 0.000 0.211 36 Q C 1.447 177.636 176.000 0.315 0.000 1.002 36 Q CA 2.160 58.077 55.803 0.189 0.000 0.868 36 Q CB -0.056 28.777 28.738 0.157 0.000 0.931 36 Q HN 0.705 nan 8.270 nan 0.000 0.414 37 Y N -7.111 113.256 120.300 0.112 0.000 2.861 37 Y HA 0.320 4.870 4.550 0.000 0.000 0.284 37 Y C 0.805 176.953 175.900 0.414 0.000 1.006 37 Y CA -0.422 57.795 58.100 0.194 0.000 1.245 37 Y CB -0.164 38.399 38.460 0.171 0.000 1.415 37 Y HN -0.070 nan 8.280 nan 0.000 0.586 38 F N 1.718 121.491 119.950 -0.295 0.000 2.767 38 F HA 0.485 5.012 4.527 0.000 0.000 0.323 38 F C 1.607 177.317 175.800 -0.151 0.000 1.091 38 F CA -0.555 57.236 58.000 -0.349 0.000 1.192 38 F CB 1.225 39.946 39.000 -0.464 0.000 1.056 38 F HN 0.212 nan 8.300 nan 0.000 0.571 39 G N 1.265 110.116 108.800 0.085 0.000 2.367 39 G HA2 0.319 4.279 3.960 0.000 0.000 0.282 39 G HA3 0.319 4.279 3.960 0.000 0.000 0.282 39 G C -0.249 174.651 174.900 0.000 0.000 1.140 39 G CA 0.040 45.165 45.100 0.041 0.000 1.088 39 G HN 0.378 nan 8.290 nan 0.000 0.431 40 R N 1.491 121.975 120.500 -0.027 0.000 2.022 40 R HA -0.142 4.198 4.340 0.000 0.000 0.372 40 R C -0.072 176.188 176.300 -0.066 0.000 1.161 40 R CA 0.599 56.674 56.100 -0.041 0.000 0.928 40 R CB -0.709 29.579 30.300 -0.019 0.000 2.817 40 R HN 0.702 nan 8.270 nan 0.000 0.489 41 E N -0.623 119.517 120.200 -0.101 0.000 3.471 41 E HA 0.280 4.630 4.350 0.000 0.000 0.253 41 E C 1.049 177.593 176.600 -0.093 0.000 1.036 41 E CA 0.457 56.788 56.400 -0.116 0.000 0.924 41 E CB 0.066 29.649 29.700 -0.195 0.000 3.088 41 E HN 0.379 nan 8.360 nan 0.000 0.570 42 T N 0.019 114.507 114.554 -0.110 0.000 3.051 42 T HA 0.639 4.989 4.350 0.000 0.000 0.255 42 T C 0.148 174.803 174.700 -0.076 0.000 1.085 42 T CA 0.574 62.625 62.100 -0.083 0.000 1.109 42 T CB 0.478 69.296 68.868 -0.084 0.000 0.921 42 T HN 0.329 nan 8.240 nan 0.000 0.488 43 A N 0.149 122.911 122.820 -0.097 0.000 2.515 43 A HA 0.801 5.121 4.320 0.000 0.000 0.292 43 A C -0.110 177.414 177.584 -0.099 0.000 1.065 43 A CA -0.660 51.329 52.037 -0.080 0.000 0.641 43 A CB 0.833 19.793 19.000 -0.067 0.000 1.306 43 A HN 0.009 nan 8.150 nan 0.000 0.441 44 R N -0.644 119.814 120.500 -0.070 0.000 2.467 44 R HA 0.080 4.420 4.340 0.000 0.000 0.253 44 R C 0.525 176.800 176.300 -0.041 0.000 0.910 44 R CA 0.443 56.508 56.100 -0.057 0.000 1.167 44 R CB -0.177 30.100 30.300 -0.038 0.000 1.748 44 R HN 0.672 nan 8.270 nan 0.000 0.465 45 M N 1.332 120.907 119.600 -0.041 0.000 2.255 45 M HA -0.178 4.302 4.480 0.000 0.000 0.259 45 M C 2.083 178.339 176.300 -0.073 0.000 1.071 45 M CA 1.838 57.114 55.300 -0.039 0.000 1.074 45 M CB -0.655 31.931 32.600 -0.023 0.000 1.384 45 M HN 0.185 nan 8.290 nan 0.000 0.415 46 V N -2.125 117.738 119.914 -0.086 0.000 2.311 46 V HA -0.296 3.824 4.120 0.000 0.000 0.256 46 V C 2.016 178.023 176.094 -0.145 0.000 1.077 46 V CA 2.370 64.594 62.300 -0.127 0.000 1.067 46 V CB -2.163 29.607 31.823 -0.088 0.000 0.659 46 V HN 0.464 nan 8.190 nan 0.000 0.451 47 V N -1.993 117.873 119.914 -0.079 0.000 2.992 47 V HA 0.148 4.268 4.120 0.000 0.000 0.250 47 V C 2.716 178.773 176.094 -0.062 0.000 1.090 47 V CA 0.898 63.159 62.300 -0.064 0.000 1.101 47 V CB -0.692 31.122 31.823 -0.014 0.000 0.743 47 V HN 0.407 nan 8.190 nan 0.000 0.468 48 R N 1.327 121.798 120.500 -0.049 0.000 2.057 48 R HA -0.017 4.323 4.340 0.000 0.000 0.229 48 R C 2.251 178.533 176.300 -0.030 0.000 1.136 48 R CA 1.625 57.708 56.100 -0.028 0.000 0.952 48 R CB -1.248 29.044 30.300 -0.013 0.000 0.848 48 R HN 0.631 nan 8.270 nan 0.000 0.430 49 Q N 0.841 120.611 119.800 -0.050 0.000 2.065 49 Q HA -0.203 4.137 4.340 0.000 0.000 0.213 49 Q C -0.681 175.329 176.000 0.017 0.000 1.012 49 Q CA 2.382 58.177 55.803 -0.014 0.000 0.876 49 Q CB -1.504 27.177 28.738 -0.094 0.000 0.954 49 Q HN 0.245 nan 8.270 nan 0.000 0.413 50 P HA -0.198 nan 4.420 nan 0.000 0.220 50 P C 0.603 177.951 177.300 0.080 0.000 1.155 50 P CA 1.495 64.572 63.100 -0.038 0.000 0.880 50 P CB 0.029 31.669 31.700 -0.101 0.000 0.790 51 L N -1.670 119.579 121.223 0.043 0.000 2.728 51 L HA 0.113 4.453 4.340 0.000 0.000 0.238 51 L C 1.410 178.305 176.870 0.043 0.000 1.143 51 L CA 0.545 55.410 54.840 0.043 0.000 0.937 51 L CB -0.779 41.294 42.059 0.023 0.000 1.225 51 L HN -0.171 nan 8.230 nan 0.000 0.507 52 E N 0.397 120.632 120.200 0.057 0.000 2.520 52 E HA -0.056 4.294 4.350 0.000 0.000 0.201 52 E C 1.714 178.345 176.600 0.050 0.000 1.122 52 E CA 0.266 56.696 56.400 0.050 0.000 0.896 52 E CB 0.138 29.873 29.700 0.058 0.000 0.891 52 E HN 0.305 nan 8.360 nan 0.000 0.533 53 L N 0.360 121.616 121.223 0.055 0.000 2.529 53 L HA 0.021 4.361 4.340 0.000 0.000 0.223 53 L C 1.139 178.020 176.870 0.019 0.000 1.113 53 L CA 0.792 55.655 54.840 0.038 0.000 0.861 53 L CB 0.356 42.444 42.059 0.047 0.000 1.012 53 L HN -0.026 nan 8.230 nan 0.000 0.461 54 V N -4.047 115.876 119.914 0.015 0.000 3.537 54 V HA 0.346 4.466 4.120 0.000 0.000 0.315 54 V C -0.364 175.728 176.094 -0.003 0.000 1.541 54 V CA -0.639 61.660 62.300 -0.001 0.000 1.160 54 V CB 0.086 31.901 31.823 -0.014 0.000 0.998 54 V HN 0.228 nan 8.190 nan 0.000 0.473 55 D N 1.634 122.038 120.400 0.007 0.000 9.066 55 D HA -0.147 4.493 4.640 0.000 0.000 0.283 55 D C -0.187 176.113 176.300 0.001 0.000 2.521 55 D CA 1.595 55.598 54.000 0.005 0.000 2.314 55 D CB -0.229 40.572 40.800 0.002 0.000 0.974 55 D HN 0.770 nan 8.370 nan 0.000 0.694 56 M N 0.020 119.623 119.600 0.005 0.000 2.463 56 M HA 0.661 5.141 4.480 0.000 0.000 0.255 56 M C 1.132 177.436 176.300 0.006 0.000 1.010 56 M CA -0.636 54.666 55.300 0.004 0.000 1.393 56 M CB 0.249 32.854 32.600 0.009 0.000 1.467 56 M HN 0.319 nan 8.290 nan 0.000 0.750 57 V N 0.654 120.573 119.914 0.009 0.000 3.078 57 V HA -0.319 3.801 4.120 0.000 0.000 0.168 57 V C 0.493 176.592 176.094 0.009 0.000 0.466 57 V CA 2.178 64.484 62.300 0.010 0.000 1.138 57 V CB -3.182 28.647 31.823 0.009 0.000 1.308 57 V HN 1.130 nan 8.190 nan 0.000 1.101 58 E N -1.966 118.237 120.200 0.006 0.000 1.898 58 E HA 0.014 4.364 4.350 0.000 0.000 0.203 58 E C 1.517 178.116 176.600 -0.001 0.000 1.004 58 E CA 0.117 56.519 56.400 0.004 0.000 1.292 58 E CB -0.409 29.293 29.700 0.003 0.000 3.886 58 E HN 0.345 nan 8.360 nan 0.000 0.918 59 K N 1.497 121.894 120.400 -0.005 0.000 2.097 59 K HA -0.022 4.298 4.320 0.000 0.000 0.206 59 K C 0.258 176.848 176.600 -0.016 0.000 1.049 59 K CA 1.704 57.982 56.287 -0.015 0.000 0.933 59 K CB -0.016 32.470 32.500 -0.023 0.000 0.717 59 K HN 0.244 nan 8.250 nan 0.000 0.442 60 L N -1.349 119.871 121.223 -0.005 0.000 2.622 60 L HA 0.343 4.683 4.340 0.000 0.000 0.258 60 L C -0.998 175.883 176.870 0.019 0.000 0.996 60 L CA -1.411 53.429 54.840 0.001 0.000 0.858 60 L CB 0.778 42.834 42.059 -0.005 0.000 1.449 60 L HN 0.008 nan 8.230 nan 0.000 0.411 61 D N 1.284 121.700 120.400 0.028 0.000 2.352 61 D HA 0.182 4.822 4.640 0.000 0.000 0.238 61 D C -0.815 175.528 176.300 0.072 0.000 1.286 61 D CA 0.065 54.094 54.000 0.050 0.000 0.923 61 D CB 0.846 41.683 40.800 0.061 0.000 1.146 61 D HN 0.474 nan 8.370 nan 0.000 0.471 62 L N 1.383 122.659 121.223 0.087 0.000 2.454 62 L HA 0.186 4.526 4.340 0.000 0.000 0.258 62 L C -1.193 175.754 176.870 0.128 0.000 1.025 62 L CA -0.695 54.200 54.840 0.091 0.000 0.901 62 L CB -0.064 42.020 42.059 0.042 0.000 1.210 62 L HN 0.482 nan 8.230 nan 0.000 0.457 63 Y N 3.887 124.233 120.300 0.077 0.000 2.417 63 Y HA 0.601 5.151 4.550 0.000 0.000 0.336 63 Y C -0.582 175.373 175.900 0.091 0.000 0.961 63 Y CA -0.461 57.701 58.100 0.103 0.000 1.215 63 Y CB 1.015 39.576 38.460 0.168 0.000 1.120 63 Y HN 0.464 nan 8.280 nan 0.000 0.499 64 I N 4.118 124.544 120.570 -0.241 0.000 2.646 64 I HA 0.481 4.651 4.170 0.000 0.000 0.299 64 I C -0.366 175.598 176.117 -0.256 0.000 1.036 64 I CA -0.243 60.963 61.300 -0.156 0.000 1.074 64 I CB 2.515 40.448 38.000 -0.112 0.000 1.258 64 I HN 0.491 nan 8.210 nan 0.000 0.430 65 T N 4.759 119.235 114.554 -0.130 0.000 2.861 65 T HA 0.696 5.046 4.350 0.000 0.000 0.287 65 T C -1.473 173.190 174.700 -0.061 0.000 1.003 65 T CA -0.536 61.508 62.100 -0.094 0.000 0.977 65 T CB 1.758 70.617 68.868 -0.015 0.000 0.996 65 T HN 0.362 nan 8.240 nan 0.000 0.448 66 V N 3.402 123.284 119.914 -0.053 0.000 2.777 66 V HA 0.816 4.936 4.120 0.000 0.000 0.306 66 V C -1.884 174.214 176.094 0.006 0.000 1.112 66 V CA -0.663 61.625 62.300 -0.020 0.000 0.917 66 V CB 2.022 33.826 31.823 -0.032 0.000 1.018 66 V HN 0.706 nan 8.190 nan 0.000 0.426 67 K N 3.978 124.392 120.400 0.023 0.000 2.687 67 K HA 0.817 5.137 4.320 0.000 0.000 0.249 67 K C -0.482 176.140 176.600 0.037 0.000 0.994 67 K CA 0.486 56.792 56.287 0.031 0.000 0.913 67 K CB 1.552 34.065 32.500 0.023 0.000 1.202 67 K HN 1.580 nan 8.250 nan 0.000 0.460 68 G N 1.181 110.009 108.800 0.048 0.000 2.453 68 G HA2 0.411 4.371 3.960 0.000 0.000 0.665 68 G HA3 0.411 4.371 3.960 0.000 0.000 0.665 68 G C 0.148 175.076 174.900 0.047 0.000 1.411 68 G CA -0.007 45.118 45.100 0.041 0.000 0.889 68 G HN 1.133 nan 8.290 nan 0.000 0.651 69 G N -0.228 108.595 108.800 0.037 0.000 2.554 69 G HA2 0.551 4.511 3.960 0.000 0.000 0.253 69 G HA3 0.551 4.511 3.960 0.000 0.000 0.253 69 G C 1.017 175.941 174.900 0.040 0.000 1.172 69 G CA 1.223 46.342 45.100 0.032 0.000 0.950 69 G HN 2.979 nan 8.290 nan 0.000 0.557 70 G N -1.484 107.340 108.800 0.040 0.000 2.505 70 G HA2 0.690 4.650 3.960 0.000 0.000 0.292 70 G HA3 0.690 4.650 3.960 0.000 0.000 0.292 70 G C 0.573 175.475 174.900 0.003 0.000 1.332 70 G CA 0.511 45.633 45.100 0.035 0.000 1.286 70 G HN 2.146 nan 8.290 nan 0.000 0.606 71 I N 1.573 122.149 120.570 0.010 0.000 4.884 71 I HA -0.436 3.734 4.170 0.000 0.000 0.041 71 I C 2.375 178.368 176.117 -0.206 0.000 0.635 71 I CA 2.524 63.700 61.300 -0.207 0.000 0.295 71 I CB -1.803 35.974 38.000 -0.372 0.000 0.365 71 I HN 0.462 nan 8.210 nan 0.000 0.152 72 S N 1.103 116.679 115.700 -0.207 0.000 2.400 72 S HA -0.168 4.302 4.470 0.000 0.000 0.234 72 S C 1.945 176.502 174.600 -0.072 0.000 1.049 72 S CA 1.912 60.022 58.200 -0.149 0.000 1.039 72 S CB -1.367 61.764 63.200 -0.115 0.000 0.856 72 S HN 0.963 nan 8.310 nan 0.000 0.465 73 G N 0.760 109.536 108.800 -0.040 0.000 2.448 73 G HA2 -0.120 3.840 3.960 0.000 0.000 0.218 73 G HA3 -0.120 3.840 3.960 0.000 0.000 0.218 73 G C 1.336 176.245 174.900 0.015 0.000 1.135 73 G CA 0.263 45.355 45.100 -0.012 0.000 0.784 73 G HN 0.531 nan 8.290 nan 0.000 0.543 74 Q N 0.481 120.314 119.800 0.056 0.000 2.020 74 Q HA 0.094 4.434 4.340 0.000 0.000 0.198 74 Q C 2.997 179.068 176.000 0.117 0.000 0.974 74 Q CA 1.064 56.936 55.803 0.115 0.000 0.829 74 Q CB -0.356 28.528 28.738 0.243 0.000 0.894 74 Q HN 0.382 nan 8.270 nan 0.000 0.433 75 A N 1.600 124.504 122.820 0.140 0.000 1.958 75 A HA -0.198 4.122 4.320 0.000 0.000 0.221 75 A C 2.284 179.878 177.584 0.017 0.000 1.178 75 A CA 1.898 53.993 52.037 0.097 0.000 0.642 75 A CB -1.332 17.667 19.000 -0.002 0.000 0.816 75 A HN 0.503 nan 8.150 nan 0.000 0.453 76 G N -0.830 107.970 108.800 0.000 0.000 2.404 76 G HA2 0.039 3.999 3.960 0.000 0.000 0.215 76 G HA3 0.039 3.999 3.960 0.000 0.000 0.215 76 G C 1.774 176.686 174.900 0.019 0.000 1.174 76 G CA 1.376 46.471 45.100 -0.007 0.000 0.780 76 G HN 0.837 nan 8.290 nan 0.000 0.537 77 A N 0.790 123.619 122.820 0.016 0.000 1.902 77 A HA 0.036 4.356 4.320 0.000 0.000 0.217 77 A C 2.386 179.997 177.584 0.043 0.000 1.181 77 A CA 1.311 53.360 52.037 0.021 0.000 0.623 77 A CB -0.368 18.635 19.000 0.005 0.000 0.818 77 A HN 0.394 nan 8.150 nan 0.000 0.443 78 I N -0.884 119.703 120.570 0.028 0.000 2.052 78 I HA -0.335 3.835 4.170 0.000 0.000 0.235 78 I C 2.706 178.817 176.117 -0.009 0.000 1.046 78 I CA 2.073 63.377 61.300 0.006 0.000 1.308 78 I CB -0.521 37.486 38.000 0.012 0.000 1.031 78 I HN 0.395 nan 8.210 nan 0.000 0.395 79 R N 0.396 120.876 120.500 -0.034 0.000 2.115 79 R HA -0.315 4.025 4.340 0.000 0.000 0.239 79 R C 2.516 178.775 176.300 -0.068 0.000 1.133 79 R CA 2.605 58.639 56.100 -0.109 0.000 0.935 79 R CB -0.758 29.417 30.300 -0.209 0.000 0.853 79 R HN 0.447 nan 8.270 nan 0.000 0.433 80 H N -1.032 117.985 119.070 -0.088 0.000 2.357 80 H HA -0.123 4.433 4.556 0.000 0.000 0.296 80 H C 1.841 177.143 175.328 -0.044 0.000 1.108 80 H CA 2.452 58.481 56.048 -0.032 0.000 1.273 80 H CB -0.593 29.161 29.762 -0.014 0.000 1.367 80 H HN 0.472 nan 8.280 nan 0.000 0.498 81 G N -0.055 108.787 108.800 0.069 0.000 2.421 81 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 81 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 81 G C 1.764 176.613 174.900 -0.085 0.000 1.143 81 G CA 0.827 45.913 45.100 -0.025 0.000 0.784 81 G HN 0.458 nan 8.290 nan 0.000 0.541 82 I N 0.502 121.037 120.570 -0.058 0.000 2.202 82 I HA -0.145 4.025 4.170 0.000 0.000 0.242 82 I C 2.963 179.059 176.117 -0.036 0.000 1.091 82 I CA 1.608 62.884 61.300 -0.040 0.000 1.368 82 I CB -0.304 37.675 38.000 -0.035 0.000 1.058 82 I HN 0.225 nan 8.210 nan 0.000 0.410 83 T N 0.319 114.840 114.554 -0.055 0.000 2.995 83 T HA -0.092 4.258 4.350 0.000 0.000 0.269 83 T C 1.985 176.638 174.700 -0.079 0.000 1.091 83 T CA 0.941 63.021 62.100 -0.034 0.000 1.128 83 T CB -0.099 68.777 68.868 0.014 0.000 0.891 83 T HN 0.154 nan 8.240 nan 0.000 0.492 84 R N 0.617 121.030 120.500 -0.144 0.000 2.189 84 R HA 0.184 4.524 4.340 0.000 0.000 0.218 84 R C 1.679 177.907 176.300 -0.119 0.000 1.074 84 R CA 0.959 56.962 56.100 -0.162 0.000 0.991 84 R CB -0.319 29.865 30.300 -0.193 0.000 0.883 84 R HN 0.404 nan 8.270 nan 0.000 0.457 85 A N 0.296 123.070 122.820 -0.076 0.000 2.708 85 A HA 0.252 4.572 4.320 0.000 0.000 0.293 85 A C 0.318 177.958 177.584 0.093 0.000 1.303 85 A CA -0.176 51.864 52.037 0.006 0.000 0.949 85 A CB 0.225 19.236 19.000 0.019 0.000 1.121 85 A HN 0.155 nan 8.150 nan 0.000 0.542 86 L N 0.224 121.482 121.223 0.058 0.000 2.869 86 L HA 0.338 4.678 4.340 0.000 0.000 0.320 86 L C 0.236 177.144 176.870 0.063 0.000 1.306 86 L CA 0.165 55.058 54.840 0.089 0.000 0.731 86 L CB 0.833 42.930 42.059 0.063 0.000 1.123 86 L HN 0.483 nan 8.230 nan 0.000 0.553 87 M N -3.241 116.389 119.600 0.049 0.000 2.309 87 M HA 0.380 4.860 4.480 0.000 0.000 0.438 87 M C 0.077 176.378 176.300 0.001 0.000 1.004 87 M CA 0.360 55.678 55.300 0.029 0.000 1.024 87 M CB -0.013 32.588 32.600 0.002 0.000 2.095 87 M HN 0.046 nan 8.290 nan 0.000 0.701 88 E N 0.693 120.871 120.200 -0.037 0.000 2.112 88 E HA 0.001 4.351 4.350 0.000 0.000 0.190 88 E C 1.633 178.111 176.600 -0.202 0.000 0.979 88 E CA 1.433 57.735 56.400 -0.163 0.000 0.814 88 E CB -0.519 29.002 29.700 -0.299 0.000 0.762 88 E HN 0.528 nan 8.360 nan 0.000 0.460 89 Y N 1.360 121.527 120.300 -0.223 0.000 2.181 89 Y HA -0.104 4.446 4.550 0.000 0.000 0.288 89 Y C 0.300 176.181 175.900 -0.031 0.000 1.146 89 Y CA 1.446 59.500 58.100 -0.077 0.000 1.164 89 Y CB 0.503 39.062 38.460 0.166 0.000 0.982 89 Y HN -0.095 nan 8.280 nan 0.000 0.515 90 D N -0.755 119.787 120.400 0.237 0.000 2.788 90 D HA 0.069 4.709 4.640 0.000 0.000 0.247 90 D C -0.201 176.136 176.300 0.062 0.000 1.236 90 D CA -0.131 53.959 54.000 0.150 0.000 0.898 90 D CB 1.736 42.634 40.800 0.164 0.000 1.401 90 D HN 0.182 nan 8.370 nan 0.000 0.549 91 E N 1.603 121.822 120.200 0.031 0.000 2.481 91 E HA -0.070 4.280 4.350 0.000 0.000 0.195 91 E C 1.171 177.778 176.600 0.011 0.000 1.047 91 E CA 0.626 57.031 56.400 0.009 0.000 0.867 91 E CB 0.145 29.843 29.700 -0.003 0.000 0.858 91 E HN 0.280 nan 8.360 nan 0.000 0.513 92 S N -0.593 115.119 115.700 0.020 0.000 2.597 92 S HA 0.112 4.582 4.470 0.000 0.000 0.224 92 S C 1.261 175.868 174.600 0.012 0.000 0.955 92 S CA -0.378 57.830 58.200 0.014 0.000 0.933 92 S CB 0.012 63.222 63.200 0.017 0.000 0.788 92 S HN 0.205 nan 8.310 nan 0.000 0.488 93 L N 1.126 122.359 121.223 0.017 0.000 2.446 93 L HA 0.296 4.636 4.340 0.000 0.000 0.219 93 L C 2.493 179.364 176.870 0.002 0.000 1.116 93 L CA 0.591 55.439 54.840 0.013 0.000 0.844 93 L CB -0.951 41.122 42.059 0.025 0.000 0.970 93 L HN 0.332 nan 8.230 nan 0.000 0.457 94 R N -0.135 120.364 120.500 -0.002 0.000 2.143 94 R HA -0.224 4.117 4.340 0.000 0.000 0.239 94 R C 2.353 178.642 176.300 -0.019 0.000 1.126 94 R CA 1.944 58.038 56.100 -0.011 0.000 0.927 94 R CB -1.190 29.103 30.300 -0.011 0.000 0.860 94 R HN 0.274 nan 8.270 nan 0.000 0.433 95 S N 0.991 116.681 115.700 -0.017 0.000 2.382 95 S HA -0.113 4.357 4.470 0.000 0.000 0.228 95 S C 1.435 176.014 174.600 -0.035 0.000 1.027 95 S CA 1.043 59.228 58.200 -0.025 0.000 0.991 95 S CB -0.040 63.148 63.200 -0.019 0.000 0.823 95 S HN 0.285 nan 8.310 nan 0.000 0.469 96 E N 0.786 120.970 120.200 -0.027 0.000 2.463 96 E HA -0.049 4.301 4.350 0.000 0.000 0.201 96 E C 1.653 178.221 176.600 -0.053 0.000 1.045 96 E CA 0.611 56.992 56.400 -0.031 0.000 0.872 96 E CB -0.211 29.481 29.700 -0.012 0.000 0.797 96 E HN 0.574 nan 8.360 nan 0.000 0.538 97 L N -0.720 120.467 121.223 -0.059 0.000 2.526 97 L HA 0.157 4.497 4.340 0.000 0.000 0.210 97 L C 2.440 179.218 176.870 -0.153 0.000 1.048 97 L CA -0.090 54.696 54.840 -0.090 0.000 0.852 97 L CB -0.142 41.905 42.059 -0.020 0.000 1.128 97 L HN -0.109 nan 8.230 nan 0.000 0.482 98 R N 1.551 121.993 120.500 -0.097 0.000 2.103 98 R HA -0.206 4.134 4.340 0.000 0.000 0.242 98 R C 2.247 178.471 176.300 -0.128 0.000 1.142 98 R CA 2.004 58.049 56.100 -0.092 0.000 0.960 98 R CB -0.388 29.880 30.300 -0.053 0.000 0.858 98 R HN 0.433 nan 8.270 nan 0.000 0.439 99 K N 0.224 120.549 120.400 -0.125 0.000 2.097 99 K HA -0.037 4.283 4.320 0.000 0.000 0.206 99 K C 2.067 178.540 176.600 -0.212 0.000 1.049 99 K CA 1.541 57.750 56.287 -0.130 0.000 0.933 99 K CB -0.221 32.221 32.500 -0.096 0.000 0.717 99 K HN 0.090 nan 8.250 nan 0.000 0.442 100 A N 1.430 124.052 122.820 -0.331 0.000 1.969 100 A HA 0.117 4.437 4.320 0.000 0.000 0.218 100 A C 1.791 178.890 177.584 -0.809 0.000 1.169 100 A CA 1.260 52.911 52.037 -0.642 0.000 0.635 100 A CB -0.877 17.581 19.000 -0.905 0.000 0.810 100 A HN 0.685 nan 8.150 nan 0.000 0.445 101 G N -2.700 105.783 108.800 -0.527 0.000 2.165 101 G HA2 -0.198 3.762 3.960 0.000 0.000 0.226 101 G HA3 -0.198 3.762 3.960 0.000 0.000 0.226 101 G C 0.174 175.029 174.900 -0.075 0.000 1.035 101 G CA 0.395 45.340 45.100 -0.259 0.000 0.744 101 G HN 0.376 nan 8.290 nan 0.000 0.501 102 F N -0.368 119.584 119.950 0.003 0.000 2.602 102 F HA 0.195 4.722 4.527 0.000 0.000 0.284 102 F C 2.405 178.197 175.800 -0.015 0.000 1.111 102 F CA 0.501 58.506 58.000 0.008 0.000 1.405 102 F CB -0.608 38.379 39.000 -0.022 0.000 1.121 102 F HN 0.417 nan 8.300 nan 0.000 0.603 103 V N -1.718 118.252 119.914 0.094 0.000 3.488 103 V HA 0.043 4.163 4.120 0.000 0.000 0.273 103 V C 0.181 176.336 176.094 0.102 0.000 1.209 103 V CA 0.634 62.919 62.300 -0.025 0.000 1.179 103 V CB -2.156 29.649 31.823 -0.030 0.000 0.842 103 V HN 0.173 nan 8.190 nan 0.000 0.515 104 T N 2.670 117.342 114.554 0.197 0.000 2.770 104 T HA 0.354 4.704 4.350 0.000 0.000 0.297 104 T C 0.011 174.866 174.700 0.258 0.000 0.997 104 T CA -0.381 61.840 62.100 0.201 0.000 0.949 104 T CB 1.161 70.094 68.868 0.108 0.000 0.941 104 T HN 0.326 nan 8.240 nan 0.000 0.457 105 R N 3.820 124.437 120.500 0.195 0.000 2.404 105 R HA 0.026 4.366 4.340 0.000 0.000 0.315 105 R C -0.520 175.751 176.300 -0.048 0.000 1.032 105 R CA -0.399 55.614 56.100 -0.145 0.000 0.992 105 R CB -0.056 30.099 30.300 -0.241 0.000 0.959 105 R HN 0.655 nan 8.270 nan 0.000 0.428 106 D N 3.526 123.900 120.400 -0.043 0.000 2.416 106 D HA 0.050 4.690 4.640 0.000 0.000 0.240 106 D C 0.580 176.861 176.300 -0.031 0.000 1.250 106 D CA -0.199 53.792 54.000 -0.015 0.000 0.967 106 D CB 0.845 41.647 40.800 0.004 0.000 1.059 106 D HN 0.383 nan 8.370 nan 0.000 0.512 107 A N 3.398 126.203 122.820 -0.025 0.000 2.263 107 A HA -0.115 4.205 4.320 0.000 0.000 0.205 107 A C 0.945 178.519 177.584 -0.017 0.000 1.226 107 A CA -0.221 51.801 52.037 -0.025 0.000 0.810 107 A CB -0.543 18.447 19.000 -0.016 0.000 0.784 107 A HN 0.447 nan 8.150 nan 0.000 0.486 108 R N 0.960 121.451 120.500 -0.014 0.000 2.413 108 R HA 0.130 4.470 4.340 0.000 0.000 0.333 108 R C 0.365 176.658 176.300 -0.012 0.000 1.074 108 R CA 0.225 56.319 56.100 -0.010 0.000 0.982 108 R CB 0.033 30.329 30.300 -0.006 0.000 0.981 108 R HN 0.683 nan 8.270 nan 0.000 0.452 109 Q N 1.884 121.678 119.800 -0.011 0.000 2.712 109 Q HA 0.452 4.792 4.340 0.000 0.000 0.267 109 Q C -0.700 175.296 176.000 -0.007 0.000 1.062 109 Q CA -0.968 54.829 55.803 -0.010 0.000 0.888 109 Q CB 1.898 30.630 28.738 -0.010 0.000 1.374 109 Q HN 0.431 nan 8.270 nan 0.000 0.498 110 V N -0.029 119.881 119.914 -0.006 0.000 2.465 110 V HA 0.408 4.528 4.120 0.000 0.000 0.279 110 V C -0.480 175.612 176.094 -0.004 0.000 1.045 110 V CA -0.681 61.616 62.300 -0.004 0.000 0.938 110 V CB 1.247 33.068 31.823 -0.004 0.000 0.986 110 V HN 0.717 nan 8.190 nan 0.000 0.467 111 E N 3.961 124.159 120.200 -0.003 0.000 2.465 111 E HA 0.148 4.498 4.350 0.000 0.000 0.260 111 E C 0.684 177.282 176.600 -0.003 0.000 0.980 111 E CA 0.321 56.719 56.400 -0.003 0.000 0.927 111 E CB 0.375 30.073 29.700 -0.003 0.000 0.934 111 E HN 0.909 nan 8.360 nan 0.000 0.459 112 R N 2.826 123.324 120.500 -0.002 0.000 2.698 112 R HA 0.032 4.372 4.340 0.000 0.000 0.266 112 R C 0.108 176.406 176.300 -0.002 0.000 1.026 112 R CA -0.241 55.858 56.100 -0.002 0.000 1.102 112 R CB 0.510 30.808 30.300 -0.002 0.000 0.978 112 R HN 0.296 nan 8.270 nan 0.000 0.436 113 K N 1.943 122.342 120.400 -0.002 0.000 2.355 113 K HA 0.038 4.358 4.320 0.000 0.000 0.270 113 K C -0.804 175.794 176.600 -0.003 0.000 1.003 113 K CA -0.029 56.257 56.287 -0.002 0.000 0.957 113 K CB 0.603 33.103 32.500 -0.001 0.000 0.939 113 K HN 0.571 nan 8.250 nan 0.000 0.482 114 K N 2.736 123.134 120.400 -0.004 0.000 2.413 114 K HA 0.155 4.475 4.320 0.000 0.000 0.257 114 K C -1.049 175.547 176.600 -0.006 0.000 0.946 114 K CA -0.745 55.539 56.287 -0.005 0.000 0.823 114 K CB 2.138 34.634 32.500 -0.007 0.000 1.109 114 K HN 0.391 nan 8.250 nan 0.000 0.427 115 V N 3.310 123.220 119.914 -0.006 0.000 2.506 115 V HA 0.182 4.302 4.120 0.000 0.000 0.296 115 V C 0.929 177.018 176.094 -0.009 0.000 1.004 115 V CA 2.217 64.513 62.300 -0.006 0.000 1.150 115 V CB -0.463 31.357 31.823 -0.006 0.000 0.911 115 V HN 1.052 nan 8.190 nan 0.000 0.476 116 G N 4.538 113.333 108.800 -0.008 0.000 2.231 116 G HA2 -0.145 3.815 3.960 0.000 0.000 0.206 116 G HA3 -0.145 3.815 3.960 0.000 0.000 0.206 116 G C -0.231 174.663 174.900 -0.011 0.000 0.996 116 G CA 0.014 45.107 45.100 -0.012 0.000 0.645 116 G HN 0.943 nan 8.290 nan 0.000 0.498 117 L N -0.295 120.923 121.223 -0.007 0.000 2.323 117 L HA 0.604 4.944 4.340 0.000 0.000 0.265 117 L C 1.697 178.567 176.870 0.000 0.000 1.012 117 L CA -1.293 53.545 54.840 -0.004 0.000 0.820 117 L CB 1.406 43.461 42.059 -0.005 0.000 1.334 117 L HN -0.048 nan 8.230 nan 0.000 0.427 118 R N 1.072 121.574 120.500 0.004 0.000 2.115 118 R HA -0.024 4.316 4.340 0.000 0.000 0.226 118 R C -0.319 175.983 176.300 0.003 0.000 1.100 118 R CA 0.933 57.036 56.100 0.005 0.000 0.980 118 R CB 0.034 30.340 30.300 0.009 0.000 0.875 118 R HN 0.568 nan 8.270 nan 0.000 0.445 119 K N -2.193 118.209 120.400 0.003 0.000 2.579 119 K HA 0.410 4.730 4.320 0.000 0.000 0.283 119 K C -0.257 176.343 176.600 0.000 0.000 1.069 119 K CA 0.101 56.389 56.287 0.001 0.000 0.977 119 K CB 1.267 33.768 32.500 0.002 0.000 1.334 119 K HN -0.050 nan 8.250 nan 0.000 0.462 120 A N 2.870 125.690 122.820 -0.001 0.000 1.387 120 A HA -0.341 3.979 4.320 0.000 0.000 0.351 120 A C 1.233 178.816 177.584 -0.002 0.000 1.649 120 A CA 1.911 53.947 52.037 -0.002 0.000 1.088 120 A CB -1.298 17.702 19.000 -0.001 0.000 1.472 120 A HN 0.779 nan 8.150 nan 0.000 0.721 121 R N -0.876 119.623 120.500 -0.001 0.000 2.453 121 R HA 0.182 4.522 4.340 0.000 0.000 0.233 121 R C 0.808 177.109 176.300 0.001 0.000 0.895 121 R CA 0.478 56.577 56.100 -0.001 0.000 1.028 121 R CB 0.033 30.333 30.300 -0.000 0.000 1.255 121 R HN 0.606 nan 8.270 nan 0.000 0.571 122 R N 2.435 122.937 120.500 0.004 0.000 2.351 122 R HA 0.056 4.396 4.340 0.000 0.000 0.318 122 R C -0.366 175.938 176.300 0.008 0.000 1.055 122 R CA 0.059 56.164 56.100 0.008 0.000 0.968 122 R CB 0.036 30.341 30.300 0.008 0.000 0.974 122 R HN -0.189 nan 8.270 nan 0.000 0.439 123 R N 5.240 125.747 120.500 0.012 0.000 2.346 123 R HA 0.504 4.844 4.340 0.000 0.000 0.311 123 R C -2.296 174.023 176.300 0.031 0.000 0.983 123 R CA -1.911 54.196 56.100 0.011 0.000 0.880 123 R CB 0.966 31.266 30.300 0.001 0.000 1.100 123 R HN 0.493 nan 8.270 nan 0.000 0.453 124 P HA 0.126 nan 4.420 nan 0.000 0.275 124 P C -1.072 176.290 177.300 0.105 0.000 1.228 124 P CA -0.416 62.716 63.100 0.053 0.000 0.786 124 P CB 0.830 32.553 31.700 0.040 0.000 0.927 125 Q N 1.497 121.374 119.800 0.129 0.000 2.544 125 Q HA 0.428 4.768 4.340 0.000 0.000 0.194 125 Q C -0.201 176.004 176.000 0.341 0.000 1.104 125 Q CA 0.165 56.103 55.803 0.224 0.000 1.131 125 Q CB -0.007 28.790 28.738 0.099 0.000 1.210 125 Q HN 0.587 nan 8.270 nan 0.000 0.639 126 F N -2.709 117.240 119.950 -0.001 0.000 2.577 126 F HA 0.487 5.014 4.527 0.000 0.000 0.359 126 F C -0.269 175.530 175.800 -0.001 0.000 1.535 126 F CA -0.907 57.093 58.000 -0.001 0.000 1.093 126 F CB 0.136 39.136 39.000 -0.000 0.000 1.613 126 F HN 0.518 nan 8.300 nan 0.000 0.558 127 S N 0.318 115.940 115.700 -0.130 0.000 2.632 127 S HA 0.264 4.734 4.470 0.000 0.000 0.254 127 S C 1.017 175.561 174.600 -0.093 0.000 1.291 127 S CA 0.342 58.440 58.200 -0.171 0.000 0.974 127 S CB 0.715 63.855 63.200 -0.101 0.000 1.016 127 S HN 0.674 nan 8.310 nan 0.000 0.579 128 K N -0.299 120.055 120.400 -0.078 0.000 3.193 128 K HA -0.207 4.113 4.320 0.000 0.000 0.294 128 K C 0.079 176.656 176.600 -0.039 0.000 1.185 128 K CA 1.365 57.626 56.287 -0.043 0.000 0.866 128 K CB -1.788 30.703 32.500 -0.015 0.000 1.227 128 K HN 0.786 nan 8.250 nan 0.000 0.467 129 R N 0.000 120.450 120.500 -0.084 0.000 2.786 129 R HA 0.000 4.340 4.340 0.000 0.000 0.208 129 R CA 0.000 56.066 56.100 -0.057 0.000 0.921 129 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535