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 3ofo_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 0.000 175.321 175.510 -0.315 0.000 1.280 3 N CA 0.000 52.908 53.050 -0.237 0.000 0.885 3 N CB 0.000 38.348 38.487 -0.231 0.000 1.341 4 Q N -0.361 119.201 119.800 -0.396 0.000 2.522 4 Q HA 0.357 4.697 4.340 -0.000 0.000 0.285 4 Q C -1.675 174.105 176.000 -0.367 0.000 0.982 4 Q CA -0.304 55.281 55.803 -0.364 0.000 0.805 4 Q CB 2.035 30.605 28.738 -0.279 0.000 1.457 4 Q HN 0.617 nan 8.270 nan 0.000 0.394 5 Y N 0.573 120.943 120.300 0.116 0.000 2.326 5 Y HA 0.387 4.937 4.550 -0.000 0.000 0.331 5 Y C -0.277 175.796 175.900 0.288 0.000 0.962 5 Y CA -0.710 57.480 58.100 0.150 0.000 1.167 5 Y CB 1.574 40.078 38.460 0.073 0.000 1.148 5 Y HN 0.615 nan 8.280 nan 0.000 0.463 6 Y N 1.592 122.077 120.300 0.309 0.000 2.453 6 Y HA 0.801 5.351 4.550 -0.000 0.000 0.344 6 Y C 0.457 176.433 175.900 0.125 0.000 1.323 6 Y CA -0.554 57.704 58.100 0.264 0.000 1.526 6 Y CB 1.819 40.430 38.460 0.251 0.000 1.603 6 Y HN 0.616 nan 8.280 nan 0.000 0.563 7 G N 1.175 109.367 108.800 -1.013 0.000 1.968 7 G HA2 0.077 4.037 3.960 -0.000 0.000 0.183 7 G HA3 0.077 4.037 3.960 -0.000 0.000 0.183 7 G C -0.511 173.814 174.900 -0.957 0.000 1.665 7 G CA -0.167 44.503 45.100 -0.716 0.000 1.015 7 G HN 0.674 nan 8.290 nan 0.000 0.624 8 T N 1.010 115.080 114.554 -0.806 0.000 2.536 8 T HA 0.443 4.793 4.350 -0.000 0.000 0.236 8 T C 1.529 176.058 174.700 -0.285 0.000 1.227 8 T CA 2.030 63.856 62.100 -0.457 0.000 1.505 8 T CB -0.699 68.120 68.868 -0.082 0.000 0.969 8 T HN 2.404 nan 8.240 nan 0.000 0.390 9 G N 2.090 110.803 108.800 -0.146 0.000 3.307 9 G HA2 0.020 3.980 3.960 -0.000 0.000 0.686 9 G HA3 0.020 3.980 3.960 -0.000 0.000 0.686 9 G C -0.550 174.442 174.900 0.153 0.000 0.983 9 G CA -0.294 44.837 45.100 0.052 0.000 0.804 9 G HN 0.795 nan 8.290 nan 0.000 0.531 10 R N 0.341 120.990 120.500 0.249 0.000 2.817 10 R HA 0.941 5.281 4.340 -0.000 0.000 0.268 10 R C -0.571 175.736 176.300 0.010 0.000 1.027 10 R CA -1.437 54.711 56.100 0.079 0.000 0.928 10 R CB 1.853 32.182 30.300 0.049 0.000 1.228 10 R HN 1.144 nan 8.270 nan 0.000 0.469 11 R N 1.270 121.759 120.500 -0.017 0.000 2.792 11 R HA 0.142 4.482 4.340 -0.000 0.000 0.285 11 R C -1.684 174.594 176.300 -0.037 0.000 1.207 11 R CA -0.472 55.600 56.100 -0.047 0.000 1.091 11 R CB 0.942 31.212 30.300 -0.050 0.000 1.263 11 R HN 0.832 nan 8.270 nan 0.000 0.403 12 K N 4.400 124.778 120.400 -0.036 0.000 5.230 12 K HA -0.252 4.068 4.320 -0.000 0.000 0.331 12 K C -0.356 176.232 176.600 -0.020 0.000 0.863 12 K CA 1.568 57.838 56.287 -0.028 0.000 1.030 12 K CB -1.194 31.287 32.500 -0.032 0.000 1.845 12 K HN 1.487 nan 8.250 nan 0.000 0.404 13 S N 0.058 115.750 115.700 -0.012 0.000 3.261 13 S HA -0.185 4.285 4.470 -0.000 0.000 0.287 13 S C -0.356 174.243 174.600 -0.001 0.000 1.281 13 S CA 1.526 59.723 58.200 -0.005 0.000 1.053 13 S CB -0.977 62.220 63.200 -0.005 0.000 1.251 13 S HN 0.707 nan 8.310 nan 0.000 0.659 14 S N 0.716 116.413 115.700 -0.005 0.000 2.568 14 S HA 0.856 5.326 4.470 -0.000 0.000 0.302 14 S C -0.301 174.301 174.600 0.004 0.000 1.082 14 S CA -0.079 58.119 58.200 -0.002 0.000 1.009 14 S CB 1.863 65.053 63.200 -0.016 0.000 1.069 14 S HN 1.366 nan 8.310 nan 0.000 0.500 15 A N 1.621 124.446 122.820 0.007 0.000 2.457 15 A HA 0.772 5.092 4.320 -0.000 0.000 0.283 15 A C -0.544 177.036 177.584 -0.007 0.000 1.166 15 A CA -0.607 51.436 52.037 0.011 0.000 0.740 15 A CB 0.589 19.603 19.000 0.023 0.000 1.181 15 A HN 0.957 nan 8.150 nan 0.000 0.446 16 A N 3.172 125.976 122.820 -0.027 0.000 2.318 16 A HA 0.788 5.108 4.320 -0.000 0.000 0.324 16 A C 0.098 177.614 177.584 -0.113 0.000 1.170 16 A CA -0.796 51.199 52.037 -0.071 0.000 0.810 16 A CB 0.638 19.590 19.000 -0.079 0.000 1.198 16 A HN 1.016 nan 8.150 nan 0.000 0.484 17 R N 1.753 122.163 120.500 -0.150 0.000 2.343 17 R HA 0.683 5.023 4.340 -0.000 0.000 0.320 17 R C -1.546 174.521 176.300 -0.390 0.000 0.956 17 R CA -0.548 55.437 56.100 -0.191 0.000 0.836 17 R CB 1.325 31.632 30.300 0.012 0.000 1.151 17 R HN 0.259 nan 8.270 nan 0.000 0.450 18 V N 3.929 123.573 119.914 -0.451 0.000 2.547 18 V HA 0.466 4.586 4.120 -0.000 0.000 0.299 18 V C -0.838 175.119 176.094 -0.229 0.000 1.040 18 V CA -0.603 61.489 62.300 -0.347 0.000 0.913 18 V CB 1.254 32.939 31.823 -0.231 0.000 0.992 18 V HN 0.566 nan 8.190 nan 0.000 0.449 19 F N 4.347 124.372 119.950 0.124 0.000 2.427 19 F HA 0.606 5.133 4.527 -0.000 0.000 0.348 19 F C 0.103 175.991 175.800 0.147 0.000 1.125 19 F CA -1.191 56.926 58.000 0.195 0.000 0.989 19 F CB 1.308 40.468 39.000 0.268 0.000 1.165 19 F HN 0.199 nan 8.300 nan 0.000 0.442 20 I N 4.454 125.237 120.570 0.355 0.000 2.392 20 I HA 0.436 4.606 4.170 -0.000 0.000 0.295 20 I C -0.183 176.075 176.117 0.236 0.000 0.985 20 I CA -0.749 60.709 61.300 0.265 0.000 1.221 20 I CB 1.740 39.892 38.000 0.254 0.000 1.366 20 I HN 0.359 nan 8.210 nan 0.000 0.467 21 K N 8.776 129.275 120.400 0.166 0.000 2.565 21 K HA 0.368 4.688 4.320 -0.000 0.000 0.251 21 K C -2.889 173.762 176.600 0.085 0.000 0.956 21 K CA -1.759 54.584 56.287 0.093 0.000 0.809 21 K CB 2.761 35.279 32.500 0.031 0.000 1.267 21 K HN 0.107 nan 8.250 nan 0.000 0.438 22 P HA 0.049 nan 4.420 nan 0.000 0.254 22 P C -0.195 177.131 177.300 0.043 0.000 1.186 22 P CA 0.486 63.620 63.100 0.057 0.000 0.868 22 P CB 0.457 32.182 31.700 0.041 0.000 0.856 23 G N 3.832 112.661 108.800 0.049 0.000 3.385 23 G HA2 0.196 4.156 3.960 -0.000 0.000 0.179 23 G HA3 0.196 4.156 3.960 -0.000 0.000 0.179 23 G C -0.372 174.551 174.900 0.038 0.000 1.433 23 G CA -0.064 45.059 45.100 0.038 0.000 1.086 23 G HN 0.406 nan 8.290 nan 0.000 0.763 24 N N -0.447 118.276 118.700 0.039 0.000 3.038 24 N HA 0.419 5.159 4.740 -0.000 0.000 0.307 24 N C 0.279 175.810 175.510 0.035 0.000 1.441 24 N CA 0.069 53.139 53.050 0.033 0.000 0.772 24 N CB 1.298 39.801 38.487 0.026 0.000 1.651 24 N HN 0.456 nan 8.380 nan 0.000 0.593 25 G N 0.146 108.962 108.800 0.027 0.000 3.424 25 G HA2 0.057 4.017 3.960 -0.000 0.000 0.263 25 G HA3 0.057 4.017 3.960 -0.000 0.000 0.263 25 G C 0.162 175.072 174.900 0.017 0.000 1.310 25 G CA 0.007 45.120 45.100 0.022 0.000 1.089 25 G HN 0.370 nan 8.290 nan 0.000 0.534 26 K N -0.326 120.089 120.400 0.024 0.000 2.185 26 K HA 0.790 5.110 4.320 -0.000 0.000 0.240 26 K C -1.364 175.253 176.600 0.029 0.000 0.983 26 K CA -1.004 55.297 56.287 0.023 0.000 0.873 26 K CB 2.127 34.644 32.500 0.029 0.000 1.118 26 K HN -0.067 nan 8.250 nan 0.000 0.441 27 I N 0.050 120.633 120.570 0.021 0.000 2.656 27 I HA 0.135 4.305 4.170 -0.000 0.000 0.292 27 I C -0.502 175.635 176.117 0.033 0.000 1.144 27 I CA -0.845 60.465 61.300 0.017 0.000 1.038 27 I CB 2.324 40.303 38.000 -0.034 0.000 1.244 27 I HN 0.436 nan 8.210 nan 0.000 0.420 28 V N 5.542 125.500 119.914 0.072 0.000 2.804 28 V HA 0.329 4.449 4.120 -0.000 0.000 0.360 28 V C 0.444 176.541 176.094 0.004 0.000 1.282 28 V CA -0.430 61.956 62.300 0.144 0.000 1.274 28 V CB -0.176 31.912 31.823 0.443 0.000 1.415 28 V HN 0.712 nan 8.190 nan 0.000 0.610 29 I N 0.877 121.396 120.570 -0.085 0.000 2.815 29 I HA 0.085 4.255 4.170 -0.000 0.000 0.291 29 I C 0.927 177.033 176.117 -0.018 0.000 1.209 29 I CA 0.280 61.492 61.300 -0.146 0.000 1.431 29 I CB 0.272 38.132 38.000 -0.234 0.000 1.351 29 I HN 0.475 nan 8.210 nan 0.000 0.585 30 N N 6.065 124.759 118.700 -0.010 0.000 2.782 30 N HA -0.269 4.471 4.740 -0.000 0.000 0.274 30 N C -0.463 175.120 175.510 0.123 0.000 0.962 30 N CA 1.230 54.339 53.050 0.098 0.000 0.848 30 N CB -0.869 37.757 38.487 0.232 0.000 0.923 30 N HN 0.672 nan 8.380 nan 0.000 0.575 31 Q N -1.763 118.125 119.800 0.145 0.000 2.420 31 Q HA -0.269 4.071 4.340 -0.000 0.000 0.367 31 Q C -0.095 175.968 176.000 0.105 0.000 1.369 31 Q CA 1.193 57.096 55.803 0.165 0.000 1.080 31 Q CB -0.498 28.333 28.738 0.155 0.000 1.223 31 Q HN 0.617 nan 8.270 nan 0.000 0.315 32 R N -0.339 120.216 120.500 0.093 0.000 3.429 32 R HA 0.158 4.498 4.340 -0.000 0.000 0.277 32 R C -1.095 175.226 176.300 0.035 0.000 0.978 32 R CA 0.138 56.272 56.100 0.058 0.000 0.891 32 R CB 0.687 31.017 30.300 0.050 0.000 1.299 32 R HN 0.266 nan 8.270 nan 0.000 0.541 33 S N 1.228 116.936 115.700 0.014 0.000 2.566 33 S HA 0.002 4.472 4.470 -0.000 0.000 0.280 33 S C 1.195 175.763 174.600 -0.053 0.000 1.343 33 S CA 0.008 58.202 58.200 -0.011 0.000 1.036 33 S CB 0.643 63.837 63.200 -0.010 0.000 0.866 33 S HN 0.492 nan 8.310 nan 0.000 0.526 34 L N 3.308 124.478 121.223 -0.089 0.000 2.187 34 L HA -0.043 4.297 4.340 -0.000 0.000 0.213 34 L C 2.132 178.883 176.870 -0.199 0.000 1.100 34 L CA 1.853 56.579 54.840 -0.189 0.000 0.765 34 L CB -0.639 41.330 42.059 -0.151 0.000 0.904 34 L HN 0.761 nan 8.230 nan 0.000 0.437 35 E N -1.092 119.051 120.200 -0.095 0.000 2.299 35 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 35 E C 1.163 177.743 176.600 -0.034 0.000 0.998 35 E CA 0.272 56.639 56.400 -0.056 0.000 0.851 35 E CB -0.312 29.373 29.700 -0.025 0.000 0.795 35 E HN 0.603 nan 8.360 nan 0.000 0.492 36 Q N -0.359 119.424 119.800 -0.028 0.000 2.292 36 Q HA 0.097 4.437 4.340 -0.000 0.000 0.247 36 Q C 0.023 176.035 176.000 0.020 0.000 0.911 36 Q CA 0.091 55.890 55.803 -0.006 0.000 0.948 36 Q CB 0.081 28.817 28.738 -0.002 0.000 1.093 36 Q HN 0.456 nan 8.270 nan 0.000 0.428 37 Y N -1.277 118.934 120.300 -0.148 0.000 3.194 37 Y HA -0.042 4.508 4.550 -0.000 0.000 0.205 37 Y C -0.022 175.870 175.900 -0.013 0.000 1.058 37 Y CA -0.116 57.897 58.100 -0.145 0.000 1.568 37 Y CB 0.818 39.067 38.460 -0.352 0.000 1.421 37 Y HN 0.151 nan 8.280 nan 0.000 0.394 38 F N -1.341 118.776 119.950 0.278 0.000 3.171 38 F HA 0.450 4.977 4.527 -0.000 0.000 0.323 38 F C 0.331 176.169 175.800 0.064 0.000 1.278 38 F CA -0.250 57.843 58.000 0.155 0.000 0.860 38 F CB -0.615 38.490 39.000 0.175 0.000 1.667 38 F HN 0.002 nan 8.300 nan 0.000 0.483 39 G N 1.739 110.524 108.800 -0.026 0.000 3.263 39 G HA2 0.359 4.319 3.960 -0.000 0.000 0.246 39 G HA3 0.359 4.319 3.960 -0.000 0.000 0.246 39 G C 0.767 175.707 174.900 0.066 0.000 0.982 39 G CA 0.293 45.394 45.100 0.003 0.000 1.897 39 G HN 0.531 nan 8.290 nan 0.000 0.624 40 R N -1.450 119.125 120.500 0.125 0.000 2.374 40 R HA -0.008 4.332 4.340 -0.000 0.000 0.064 40 R C 0.206 176.559 176.300 0.088 0.000 0.519 40 R CA -0.056 56.093 56.100 0.082 0.000 0.886 40 R CB -0.050 30.282 30.300 0.054 0.000 0.970 40 R HN 0.402 nan 8.270 nan 0.000 0.542 41 E N -0.427 119.851 120.200 0.130 0.000 4.138 41 E HA 0.248 4.598 4.350 -0.000 0.000 0.369 41 E C 0.089 176.724 176.600 0.059 0.000 0.995 41 E CA 0.218 56.675 56.400 0.096 0.000 2.264 41 E CB 0.372 30.145 29.700 0.121 0.000 1.876 41 E HN -0.018 nan 8.360 nan 0.000 0.697 42 T N 0.484 115.054 114.554 0.026 0.000 3.928 42 T HA 0.381 4.731 4.350 -0.000 0.000 0.247 42 T C -0.064 174.616 174.700 -0.033 0.000 0.955 42 T CA 0.700 62.797 62.100 -0.006 0.000 0.935 42 T CB -0.674 68.182 68.868 -0.020 0.000 1.180 42 T HN 0.429 nan 8.240 nan 0.000 0.660 43 A N 1.218 124.036 122.820 -0.004 0.000 2.268 43 A HA 0.097 4.417 4.320 -0.000 0.000 0.224 43 A C 1.543 179.171 177.584 0.073 0.000 2.862 43 A CA -0.576 51.450 52.037 -0.019 0.000 1.769 43 A CB -0.399 18.516 19.000 -0.142 0.000 0.244 43 A HN 0.489 nan 8.150 nan 0.000 0.706 44 R N 0.356 120.906 120.500 0.084 0.000 2.185 44 R HA -0.135 4.205 4.340 -0.000 0.000 0.247 44 R C 1.253 177.602 176.300 0.081 0.000 1.159 44 R CA 1.834 57.998 56.100 0.105 0.000 0.988 44 R CB -0.499 29.840 30.300 0.065 0.000 0.871 44 R HN 0.833 nan 8.270 nan 0.000 0.458 45 M N -0.732 118.896 119.600 0.047 0.000 3.340 45 M HA 0.133 4.613 4.480 -0.000 0.000 0.471 45 M C 0.815 177.103 176.300 -0.020 0.000 1.550 45 M CA -0.118 55.191 55.300 0.015 0.000 0.754 45 M CB 0.092 32.693 32.600 0.002 0.000 1.485 45 M HN -0.038 nan 8.290 nan 0.000 0.530 46 V N -0.134 119.772 119.914 -0.013 0.000 3.217 46 V HA 0.002 4.122 4.120 -0.000 0.000 0.264 46 V C 1.906 177.950 176.094 -0.084 0.000 1.135 46 V CA 1.374 63.632 62.300 -0.069 0.000 1.142 46 V CB -1.126 30.660 31.823 -0.063 0.000 0.754 46 V HN 0.370 nan 8.190 nan 0.000 0.484 47 V N -1.287 118.620 119.914 -0.012 0.000 2.446 47 V HA 0.026 4.145 4.120 -0.000 0.000 0.244 47 V C 2.810 178.866 176.094 -0.065 0.000 1.039 47 V CA 1.763 64.055 62.300 -0.014 0.000 1.045 47 V CB -1.245 30.610 31.823 0.053 0.000 0.681 47 V HN 0.539 nan 8.190 nan 0.000 0.459 48 R N 0.454 120.919 120.500 -0.057 0.000 2.148 48 R HA -0.099 4.241 4.340 -0.000 0.000 0.223 48 R C 2.189 178.424 176.300 -0.107 0.000 1.088 48 R CA 1.475 57.537 56.100 -0.063 0.000 0.985 48 R CB -0.502 29.776 30.300 -0.038 0.000 0.880 48 R HN 0.680 nan 8.270 nan 0.000 0.451 49 Q N 0.531 120.229 119.800 -0.171 0.000 2.065 49 Q HA -0.190 4.150 4.340 -0.000 0.000 0.213 49 Q C -0.809 174.998 176.000 -0.321 0.000 1.012 49 Q CA 2.663 58.287 55.803 -0.298 0.000 0.876 49 Q CB -1.178 27.240 28.738 -0.533 0.000 0.954 49 Q HN 0.395 nan 8.270 nan 0.000 0.413 50 P HA -0.171 nan 4.420 nan 0.000 0.221 50 P C 0.242 177.507 177.300 -0.058 0.000 1.141 50 P CA 1.332 64.321 63.100 -0.185 0.000 0.794 50 P CB -0.167 31.458 31.700 -0.126 0.000 0.764 51 L N -0.692 120.494 121.223 -0.062 0.000 2.956 51 L HA 0.269 4.609 4.340 -0.000 0.000 0.232 51 L C 1.638 178.504 176.870 -0.007 0.000 1.291 51 L CA -0.257 54.575 54.840 -0.015 0.000 1.122 51 L CB -0.094 41.958 42.059 -0.011 0.000 1.461 51 L HN -0.121 nan 8.230 nan 0.000 0.470 52 E N 0.371 120.579 120.200 0.013 0.000 2.068 52 E HA 0.103 4.453 4.350 -0.000 0.000 0.201 52 E C 0.840 177.463 176.600 0.038 0.000 0.947 52 E CA 0.331 56.750 56.400 0.033 0.000 0.909 52 E CB 0.215 29.960 29.700 0.075 0.000 1.015 52 E HN 0.295 nan 8.360 nan 0.000 0.484 53 L N 1.311 122.567 121.223 0.055 0.000 2.627 53 L HA 0.060 4.400 4.340 -0.000 0.000 0.232 53 L C 0.141 177.020 176.870 0.014 0.000 1.150 53 L CA 0.204 55.063 54.840 0.032 0.000 0.917 53 L CB 0.213 42.293 42.059 0.035 0.000 1.104 53 L HN 0.005 nan 8.230 nan 0.000 0.445 54 V N -3.852 116.073 119.914 0.019 0.000 2.380 54 V HA 0.489 4.609 4.120 -0.000 0.000 0.286 54 V C -0.261 175.839 176.094 0.010 0.000 1.015 54 V CA -1.175 61.127 62.300 0.002 0.000 0.834 54 V CB 1.306 33.141 31.823 0.019 0.000 1.009 54 V HN -0.013 nan 8.190 nan 0.000 0.428 55 D N 4.588 124.987 120.400 -0.002 0.000 2.362 55 D HA 0.519 5.159 4.640 -0.000 0.000 0.238 55 D C 0.348 176.667 176.300 0.032 0.000 1.212 55 D CA 0.452 54.458 54.000 0.011 0.000 0.902 55 D CB 1.212 42.013 40.800 0.003 0.000 1.180 55 D HN 0.730 nan 8.370 nan 0.000 0.445 56 M N -0.050 119.568 119.600 0.030 0.000 1.509 56 M HA 0.250 4.730 4.480 -0.000 0.000 0.540 56 M C 1.156 177.474 176.300 0.030 0.000 2.223 56 M CA -0.125 55.198 55.300 0.038 0.000 0.637 56 M CB -0.451 32.169 32.600 0.033 0.000 4.108 56 M HN 0.139 nan 8.290 nan 0.000 0.714 57 V N -0.337 119.590 119.914 0.022 0.000 0.456 57 V HA -0.332 3.788 4.120 -0.000 0.000 0.092 57 V C 0.904 177.011 176.094 0.020 0.000 2.503 57 V CA 2.408 64.718 62.300 0.018 0.000 3.694 57 V CB -1.334 30.498 31.823 0.016 0.000 0.970 57 V HN 0.855 nan 8.190 nan 0.000 1.019 58 E N -2.298 117.918 120.200 0.027 0.000 2.665 58 E HA 0.112 4.462 4.350 -0.000 0.000 0.165 58 E C 1.210 177.833 176.600 0.038 0.000 0.895 58 E CA 0.319 56.736 56.400 0.028 0.000 1.351 58 E CB 0.527 30.241 29.700 0.023 0.000 1.058 58 E HN 0.645 nan 8.360 nan 0.000 0.514 59 K N 1.242 121.670 120.400 0.047 0.000 1.975 59 K HA 0.066 4.386 4.320 -0.000 0.000 0.210 59 K C 1.061 177.703 176.600 0.070 0.000 1.041 59 K CA 0.860 57.185 56.287 0.063 0.000 0.942 59 K CB 0.183 32.731 32.500 0.080 0.000 0.729 59 K HN 0.123 nan 8.250 nan 0.000 0.439 60 L N -0.235 121.033 121.223 0.076 0.000 2.362 60 L HA 0.540 4.880 4.340 -0.000 0.000 0.271 60 L C -0.841 176.071 176.870 0.071 0.000 1.002 60 L CA -1.064 53.824 54.840 0.078 0.000 0.818 60 L CB 1.786 43.903 42.059 0.097 0.000 1.298 60 L HN -0.090 nan 8.230 nan 0.000 0.420 61 D N 2.750 123.193 120.400 0.073 0.000 2.332 61 D HA 0.764 5.404 4.640 -0.000 0.000 0.252 61 D C -0.972 175.390 176.300 0.103 0.000 1.050 61 D CA -0.241 53.804 54.000 0.075 0.000 0.970 61 D CB 1.985 42.825 40.800 0.067 0.000 1.141 61 D HN 0.772 nan 8.370 nan 0.000 0.485 62 L N 0.157 121.447 121.223 0.112 0.000 2.543 62 L HA 0.507 4.847 4.340 -0.000 0.000 0.265 62 L C -1.805 175.175 176.870 0.185 0.000 0.945 62 L CA -1.129 53.798 54.840 0.145 0.000 0.869 62 L CB 1.544 43.653 42.059 0.083 0.000 1.294 62 L HN 0.358 nan 8.230 nan 0.000 0.405 63 Y N 4.819 125.196 120.300 0.129 0.000 2.352 63 Y HA 0.858 5.408 4.550 -0.000 0.000 0.339 63 Y C -1.030 174.926 175.900 0.093 0.000 0.992 63 Y CA -0.651 57.527 58.100 0.131 0.000 1.100 63 Y CB 1.497 40.076 38.460 0.199 0.000 1.192 63 Y HN 0.625 nan 8.280 nan 0.000 0.458 64 I N 4.952 125.152 120.570 -0.618 0.000 2.769 64 I HA 0.514 4.684 4.170 -0.000 0.000 0.298 64 I C -0.756 175.022 176.117 -0.566 0.000 1.128 64 I CA -0.921 60.046 61.300 -0.555 0.000 1.031 64 I CB 2.554 40.380 38.000 -0.291 0.000 1.235 64 I HN 0.531 nan 8.210 nan 0.000 0.423 65 T N 2.929 117.233 114.554 -0.416 0.000 2.916 65 T HA 0.762 5.112 4.350 -0.000 0.000 0.292 65 T C -1.156 173.464 174.700 -0.133 0.000 1.064 65 T CA -0.731 61.232 62.100 -0.229 0.000 1.011 65 T CB 2.668 71.439 68.868 -0.162 0.000 1.152 65 T HN 0.492 nan 8.240 nan 0.000 0.510 66 V N 2.434 122.321 119.914 -0.046 0.000 2.915 66 V HA 0.514 4.634 4.120 -0.000 0.000 0.273 66 V C -2.073 174.048 176.094 0.046 0.000 1.538 66 V CA -0.826 61.466 62.300 -0.014 0.000 0.946 66 V CB 1.870 33.669 31.823 -0.039 0.000 1.183 66 V HN 0.938 nan 8.190 nan 0.000 0.446 67 K N 4.350 124.774 120.400 0.040 0.000 2.466 67 K HA 0.957 5.277 4.320 -0.000 0.000 0.260 67 K C 0.107 176.732 176.600 0.040 0.000 1.011 67 K CA -0.153 56.167 56.287 0.055 0.000 0.871 67 K CB 1.607 34.136 32.500 0.048 0.000 1.404 67 K HN 2.293 nan 8.250 nan 0.000 0.450 68 G N -0.702 108.123 108.800 0.041 0.000 2.787 68 G HA2 0.278 4.238 3.960 -0.000 0.000 0.685 68 G HA3 0.278 4.238 3.960 -0.000 0.000 0.685 68 G C 0.360 175.274 174.900 0.023 0.000 1.437 68 G CA 0.241 45.358 45.100 0.028 0.000 0.872 68 G HN 1.653 nan 8.290 nan 0.000 0.566 69 G N -0.728 108.080 108.800 0.013 0.000 2.697 69 G HA2 0.478 4.438 3.960 -0.000 0.000 0.240 69 G HA3 0.478 4.438 3.960 -0.000 0.000 0.240 69 G C 1.160 176.065 174.900 0.008 0.000 1.346 69 G CA 0.875 45.976 45.100 0.002 0.000 0.887 69 G HN 2.629 nan 8.290 nan 0.000 0.569 70 G N -2.161 106.633 108.800 -0.010 0.000 3.119 70 G HA2 0.693 4.653 3.960 -0.000 0.000 0.206 70 G HA3 0.693 4.653 3.960 -0.000 0.000 0.206 70 G C 1.301 176.178 174.900 -0.038 0.000 1.313 70 G CA -0.028 45.067 45.100 -0.009 0.000 1.010 70 G HN 0.767 nan 8.290 nan 0.000 0.578 71 I N 0.967 121.507 120.570 -0.051 0.000 2.222 71 I HA -0.216 3.954 4.170 -0.000 0.000 0.178 71 I C 3.202 179.146 176.117 -0.289 0.000 1.004 71 I CA 2.163 63.383 61.300 -0.133 0.000 1.334 71 I CB -1.536 36.409 38.000 -0.092 0.000 1.097 71 I HN 0.581 nan 8.210 nan 0.000 0.406 72 S N 1.118 116.665 115.700 -0.255 0.000 2.441 72 S HA -0.177 4.293 4.470 -0.000 0.000 0.242 72 S C 2.071 176.548 174.600 -0.206 0.000 1.018 72 S CA 1.373 59.416 58.200 -0.261 0.000 0.988 72 S CB -1.524 61.584 63.200 -0.153 0.000 0.778 72 S HN 0.647 nan 8.310 nan 0.000 0.498 73 G N 1.130 109.840 108.800 -0.150 0.000 2.459 73 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 73 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 73 G C 1.505 176.336 174.900 -0.116 0.000 1.183 73 G CA 0.912 45.949 45.100 -0.104 0.000 0.776 73 G HN 0.614 nan 8.290 nan 0.000 0.552 74 Q N 0.148 119.863 119.800 -0.142 0.000 2.020 74 Q HA -0.036 4.304 4.340 -0.000 0.000 0.202 74 Q C 3.078 178.971 176.000 -0.177 0.000 0.982 74 Q CA 1.295 57.019 55.803 -0.131 0.000 0.838 74 Q CB -0.342 28.337 28.738 -0.098 0.000 0.899 74 Q HN 0.458 nan 8.270 nan 0.000 0.423 75 A N 0.957 123.563 122.820 -0.356 0.000 1.927 75 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 75 A C 2.277 179.781 177.584 -0.133 0.000 1.185 75 A CA 1.899 53.756 52.037 -0.300 0.000 0.639 75 A CB -1.365 17.320 19.000 -0.525 0.000 0.820 75 A HN 0.527 nan 8.150 nan 0.000 0.451 76 G N -1.098 107.627 108.800 -0.125 0.000 2.443 76 G HA2 0.077 4.037 3.960 -0.000 0.000 0.219 76 G HA3 0.077 4.037 3.960 -0.000 0.000 0.219 76 G C 1.609 176.498 174.900 -0.017 0.000 1.131 76 G CA 1.387 46.450 45.100 -0.061 0.000 0.775 76 G HN 0.800 nan 8.290 nan 0.000 0.547 77 A N 1.268 124.071 122.820 -0.029 0.000 1.832 77 A HA 0.056 4.376 4.320 -0.000 0.000 0.214 77 A C 2.348 179.941 177.584 0.015 0.000 1.200 77 A CA 1.357 53.401 52.037 0.011 0.000 0.610 77 A CB -0.462 18.530 19.000 -0.014 0.000 0.842 77 A HN 0.333 nan 8.150 nan 0.000 0.444 78 I N -0.717 119.832 120.570 -0.035 0.000 2.113 78 I HA -0.338 3.832 4.170 -0.000 0.000 0.242 78 I C 2.644 178.727 176.117 -0.056 0.000 1.064 78 I CA 1.841 63.103 61.300 -0.063 0.000 1.320 78 I CB -0.560 37.406 38.000 -0.057 0.000 1.028 78 I HN 0.273 nan 8.210 nan 0.000 0.406 79 R N 0.701 121.177 120.500 -0.041 0.000 2.140 79 R HA -0.297 4.043 4.340 -0.000 0.000 0.250 79 R C 2.331 178.633 176.300 0.003 0.000 1.150 79 R CA 2.518 58.582 56.100 -0.061 0.000 0.966 79 R CB -0.883 29.372 30.300 -0.075 0.000 0.869 79 R HN 0.561 nan 8.270 nan 0.000 0.445 80 H N -1.056 117.988 119.070 -0.043 0.000 2.512 80 H HA 0.118 4.674 4.556 -0.000 0.000 0.279 80 H C 1.714 177.011 175.328 -0.053 0.000 0.999 80 H CA 1.513 57.552 56.048 -0.015 0.000 1.283 80 H CB -0.239 29.518 29.762 -0.009 0.000 1.421 80 H HN 0.314 nan 8.280 nan 0.000 0.554 81 G N 0.674 109.362 108.800 -0.187 0.000 2.404 81 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.214 81 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.214 81 G C 1.697 176.437 174.900 -0.266 0.000 1.189 81 G CA 0.872 45.799 45.100 -0.288 0.000 0.789 81 G HN 0.417 nan 8.290 nan 0.000 0.533 82 I N 1.615 122.081 120.570 -0.173 0.000 2.076 82 I HA -0.239 3.931 4.170 -0.000 0.000 0.237 82 I C 3.296 179.351 176.117 -0.103 0.000 1.059 82 I CA 1.962 63.191 61.300 -0.119 0.000 1.317 82 I CB -1.043 36.908 38.000 -0.081 0.000 1.037 82 I HN 0.344 nan 8.210 nan 0.000 0.398 83 T N -0.437 114.069 114.554 -0.080 0.000 2.684 83 T HA -0.336 4.014 4.350 -0.000 0.000 0.267 83 T C 1.974 176.637 174.700 -0.063 0.000 1.032 83 T CA 1.940 64.027 62.100 -0.020 0.000 1.155 83 T CB -0.564 68.349 68.868 0.075 0.000 0.857 83 T HN 0.308 nan 8.240 nan 0.000 0.457 84 R N 0.985 121.384 120.500 -0.167 0.000 2.075 84 R HA 0.402 4.742 4.340 -0.000 0.000 0.226 84 R C 3.079 179.305 176.300 -0.124 0.000 1.114 84 R CA 1.029 57.030 56.100 -0.165 0.000 0.972 84 R CB -0.716 29.420 30.300 -0.274 0.000 0.869 84 R HN 0.522 nan 8.270 nan 0.000 0.437 85 A N 0.781 123.511 122.820 -0.150 0.000 1.978 85 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 85 A C 1.766 179.328 177.584 -0.037 0.000 1.170 85 A CA 0.971 52.960 52.037 -0.079 0.000 0.636 85 A CB -0.483 18.467 19.000 -0.083 0.000 0.810 85 A HN 0.302 nan 8.150 nan 0.000 0.448 86 L N 0.613 121.813 121.223 -0.039 0.000 2.855 86 L HA 0.024 4.364 4.340 -0.000 0.000 0.257 86 L C 1.953 178.813 176.870 -0.017 0.000 1.206 86 L CA 0.063 54.896 54.840 -0.011 0.000 1.042 86 L CB -0.064 42.004 42.059 0.015 0.000 1.321 86 L HN 0.627 nan 8.230 nan 0.000 0.417 87 M N -1.986 117.584 119.600 -0.050 0.000 2.502 87 M HA 0.011 4.491 4.480 -0.000 0.000 0.243 87 M C 1.526 177.767 176.300 -0.099 0.000 1.130 87 M CA 0.894 56.166 55.300 -0.047 0.000 1.055 87 M CB -0.597 31.980 32.600 -0.037 0.000 1.457 87 M HN 0.432 nan 8.290 nan 0.000 0.488 88 E N 0.869 120.939 120.200 -0.216 0.000 2.002 88 E HA -0.275 4.075 4.350 -0.000 0.000 0.205 88 E C 1.672 178.100 176.600 -0.286 0.000 1.020 88 E CA 1.968 58.074 56.400 -0.489 0.000 0.856 88 E CB -1.421 27.671 29.700 -1.014 0.000 0.788 88 E HN 0.370 nan 8.360 nan 0.000 0.477 89 Y N 2.566 122.731 120.300 -0.224 0.000 2.133 89 Y HA -0.247 4.303 4.550 -0.000 0.000 0.279 89 Y C 0.318 176.164 175.900 -0.089 0.000 1.209 89 Y CA 2.011 60.036 58.100 -0.125 0.000 1.152 89 Y CB -0.353 38.061 38.460 -0.076 0.000 0.961 89 Y HN 0.567 nan 8.280 nan 0.000 0.512 90 D N -4.812 115.638 120.400 0.083 0.000 3.105 90 D HA -0.038 4.602 4.640 -0.000 0.000 0.297 90 D C -0.569 175.744 176.300 0.021 0.000 1.148 90 D CA -0.428 53.596 54.000 0.039 0.000 0.721 90 D CB -0.137 40.694 40.800 0.052 0.000 1.295 90 D HN -0.177 nan 8.370 nan 0.000 0.457 91 E N -0.281 119.926 120.200 0.011 0.000 2.416 91 E HA 0.055 4.405 4.350 -0.000 0.000 0.189 91 E C 0.860 177.463 176.600 0.005 0.000 1.091 91 E CA 0.308 56.713 56.400 0.007 0.000 0.889 91 E CB 0.082 29.785 29.700 0.005 0.000 1.015 91 E HN 0.396 nan 8.360 nan 0.000 0.479 92 S N 0.650 116.354 115.700 0.007 0.000 2.387 92 S HA -0.077 4.393 4.470 -0.000 0.000 0.221 92 S C 1.692 176.286 174.600 -0.009 0.000 1.041 92 S CA 0.381 58.580 58.200 -0.003 0.000 0.959 92 S CB 0.138 63.333 63.200 -0.008 0.000 0.843 92 S HN 0.253 nan 8.310 nan 0.000 0.488 93 L N 0.793 122.012 121.223 -0.006 0.000 2.313 93 L HA 0.373 4.713 4.340 -0.000 0.000 0.214 93 L C 1.730 178.605 176.870 0.008 0.000 1.119 93 L CA 1.147 55.983 54.840 -0.006 0.000 0.809 93 L CB -0.945 41.111 42.059 -0.004 0.000 0.933 93 L HN 0.101 nan 8.230 nan 0.000 0.449 94 R N 0.003 120.508 120.500 0.009 0.000 3.732 94 R HA 0.247 4.587 4.340 -0.000 0.000 0.258 94 R C 0.195 176.495 176.300 -0.001 0.000 1.661 94 R CA 0.182 56.288 56.100 0.010 0.000 1.424 94 R CB -0.002 30.303 30.300 0.009 0.000 1.308 94 R HN 0.437 nan 8.270 nan 0.000 0.634 95 S N -0.543 115.152 115.700 -0.007 0.000 2.930 95 S HA 0.060 4.530 4.470 -0.000 0.000 0.253 95 S C 0.915 175.500 174.600 -0.025 0.000 1.083 95 S CA -0.290 57.901 58.200 -0.015 0.000 0.836 95 S CB 0.490 63.682 63.200 -0.013 0.000 0.814 95 S HN 0.355 nan 8.310 nan 0.000 0.467 96 E N 1.658 121.844 120.200 -0.023 0.000 2.250 96 E HA 0.150 4.500 4.350 -0.000 0.000 0.192 96 E C 1.747 178.321 176.600 -0.042 0.000 0.986 96 E CA 0.205 56.586 56.400 -0.032 0.000 0.849 96 E CB -0.371 29.316 29.700 -0.021 0.000 0.797 96 E HN 0.258 nan 8.360 nan 0.000 0.482 97 L N 1.517 122.729 121.223 -0.017 0.000 2.261 97 L HA -0.107 4.233 4.340 -0.000 0.000 0.216 97 L C 2.298 179.109 176.870 -0.098 0.000 1.114 97 L CA 1.480 56.321 54.840 0.001 0.000 0.777 97 L CB -0.222 41.873 42.059 0.060 0.000 0.910 97 L HN -0.045 nan 8.230 nan 0.000 0.440 98 R N -0.453 119.995 120.500 -0.086 0.000 2.062 98 R HA -0.163 4.177 4.340 -0.000 0.000 0.229 98 R C 2.275 178.469 176.300 -0.176 0.000 1.128 98 R CA 1.359 57.394 56.100 -0.108 0.000 0.960 98 R CB -0.178 30.086 30.300 -0.059 0.000 0.855 98 R HN 0.303 nan 8.270 nan 0.000 0.432 99 K N 0.079 120.390 120.400 -0.149 0.000 2.360 99 K HA -0.102 4.218 4.320 -0.000 0.000 0.201 99 K C 1.484 177.934 176.600 -0.249 0.000 1.046 99 K CA 1.226 57.421 56.287 -0.153 0.000 0.940 99 K CB 0.036 32.476 32.500 -0.100 0.000 0.748 99 K HN 0.185 nan 8.250 nan 0.000 0.465 100 A N -0.011 122.558 122.820 -0.419 0.000 2.072 100 A HA 0.165 4.485 4.320 -0.000 0.000 0.216 100 A C 1.554 178.436 177.584 -1.171 0.000 1.156 100 A CA 1.037 52.588 52.037 -0.809 0.000 0.701 100 A CB -0.218 18.147 19.000 -1.058 0.000 0.816 100 A HN 0.518 nan 8.150 nan 0.000 0.458 101 G N -2.098 106.233 108.800 -0.783 0.000 2.176 101 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.232 101 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.232 101 G C 0.400 175.168 174.900 -0.221 0.000 0.986 101 G CA 0.398 45.246 45.100 -0.420 0.000 0.643 101 G HN 0.493 nan 8.290 nan 0.000 0.522 102 F N 1.053 121.020 119.950 0.028 0.000 2.789 102 F HA 0.269 4.796 4.527 -0.000 0.000 0.300 102 F C 2.470 178.344 175.800 0.123 0.000 1.132 102 F CA 0.509 58.545 58.000 0.059 0.000 1.404 102 F CB -0.768 38.254 39.000 0.037 0.000 1.114 102 F HN 0.316 nan 8.300 nan 0.000 0.584 103 V N -2.486 117.521 119.914 0.155 0.000 2.283 103 V HA -0.063 4.057 4.120 -0.000 0.000 0.243 103 V C 1.125 177.346 176.094 0.212 0.000 1.039 103 V CA 1.018 63.413 62.300 0.158 0.000 1.016 103 V CB -1.369 30.485 31.823 0.053 0.000 0.650 103 V HN 0.158 nan 8.190 nan 0.000 0.449 104 T N 3.025 117.624 114.554 0.075 0.000 2.870 104 T HA 0.193 4.543 4.350 -0.000 0.000 0.300 104 T C 0.199 174.801 174.700 -0.164 0.000 0.989 104 T CA -0.058 62.037 62.100 -0.008 0.000 1.139 104 T CB 0.193 69.040 68.868 -0.036 0.000 0.920 104 T HN 0.401 nan 8.240 nan 0.000 0.537 105 R N 3.056 123.382 120.500 -0.289 0.000 2.401 105 R HA 0.012 4.352 4.340 -0.000 0.000 0.299 105 R C -0.604 175.560 176.300 -0.226 0.000 1.064 105 R CA -0.362 55.451 56.100 -0.478 0.000 1.000 105 R CB 0.258 30.352 30.300 -0.344 0.000 0.973 105 R HN 0.558 nan 8.270 nan 0.000 0.438 106 D N 3.682 123.962 120.400 -0.200 0.000 2.348 106 D HA 0.066 4.706 4.640 -0.000 0.000 0.259 106 D C 0.733 176.982 176.300 -0.085 0.000 1.296 106 D CA 0.213 54.148 54.000 -0.108 0.000 0.931 106 D CB 1.144 41.895 40.800 -0.081 0.000 1.067 106 D HN 0.585 nan 8.370 nan 0.000 0.503 107 A N 4.775 127.555 122.820 -0.067 0.000 2.172 107 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 107 A C 1.129 178.690 177.584 -0.038 0.000 1.154 107 A CA 0.342 52.349 52.037 -0.049 0.000 0.701 107 A CB -0.051 18.926 19.000 -0.039 0.000 0.789 107 A HN 0.445 nan 8.150 nan 0.000 0.465 108 R N 1.164 121.642 120.500 -0.038 0.000 2.486 108 R HA 0.099 4.439 4.340 -0.000 0.000 0.303 108 R C -0.438 175.845 176.300 -0.028 0.000 0.958 108 R CA 0.539 56.621 56.100 -0.030 0.000 1.077 108 R CB 0.137 30.420 30.300 -0.029 0.000 0.921 108 R HN 0.466 nan 8.270 nan 0.000 0.406 109 Q N 1.166 120.953 119.800 -0.022 0.000 2.496 109 Q HA 0.306 4.646 4.340 -0.000 0.000 0.286 109 Q C -0.451 175.540 176.000 -0.015 0.000 1.103 109 Q CA -0.998 54.794 55.803 -0.019 0.000 0.813 109 Q CB 2.120 30.849 28.738 -0.016 0.000 1.444 109 Q HN 0.441 nan 8.270 nan 0.000 0.443 110 V N -0.900 119.006 119.914 -0.013 0.000 2.479 110 V HA 0.173 4.293 4.120 -0.000 0.000 0.281 110 V C 0.330 176.418 176.094 -0.009 0.000 1.031 110 V CA -0.416 61.877 62.300 -0.011 0.000 1.038 110 V CB 0.016 31.833 31.823 -0.009 0.000 0.981 110 V HN 0.741 nan 8.190 nan 0.000 0.478 111 E N 5.032 125.227 120.200 -0.009 0.000 2.331 111 E HA 0.342 4.692 4.350 -0.000 0.000 0.272 111 E C 0.498 177.094 176.600 -0.006 0.000 1.036 111 E CA -0.812 55.584 56.400 -0.008 0.000 0.864 111 E CB 0.794 30.489 29.700 -0.008 0.000 1.035 111 E HN 0.868 nan 8.360 nan 0.000 0.408 112 R N 3.232 123.728 120.500 -0.005 0.000 2.641 112 R HA 0.177 4.517 4.340 -0.000 0.000 0.269 112 R C -0.063 176.235 176.300 -0.004 0.000 1.074 112 R CA -0.687 55.410 56.100 -0.004 0.000 1.133 112 R CB 0.644 30.942 30.300 -0.004 0.000 1.029 112 R HN 0.323 nan 8.270 nan 0.000 0.488 113 K N 1.741 122.139 120.400 -0.003 0.000 2.295 113 K HA 0.086 4.406 4.320 -0.000 0.000 0.270 113 K C -0.828 175.770 176.600 -0.003 0.000 1.011 113 K CA -0.169 56.116 56.287 -0.002 0.000 0.953 113 K CB 0.652 33.151 32.500 -0.001 0.000 0.956 113 K HN 0.615 nan 8.250 nan 0.000 0.477 114 K N 2.488 122.886 120.400 -0.003 0.000 2.324 114 K HA 0.173 4.493 4.320 -0.000 0.000 0.253 114 K C -0.902 175.696 176.600 -0.003 0.000 0.932 114 K CA -0.973 55.312 56.287 -0.004 0.000 0.799 114 K CB 2.242 34.738 32.500 -0.006 0.000 1.154 114 K HN 0.379 nan 8.250 nan 0.000 0.425 115 V N 2.535 122.447 119.914 -0.003 0.000 2.583 115 V HA 0.107 4.227 4.120 -0.000 0.000 0.302 115 V C 0.978 177.070 176.094 -0.003 0.000 1.033 115 V CA 2.385 64.684 62.300 -0.002 0.000 1.194 115 V CB -0.566 31.256 31.823 -0.002 0.000 0.879 115 V HN 1.096 nan 8.190 nan 0.000 0.482 116 G N 4.392 113.191 108.800 -0.001 0.000 2.259 116 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 116 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 116 G C -0.039 174.861 174.900 0.000 0.000 1.001 116 G CA 0.094 45.193 45.100 -0.001 0.000 0.627 116 G HN 0.920 nan 8.290 nan 0.000 0.501 117 L N -0.279 120.944 121.223 -0.000 0.000 2.331 117 L HA 0.599 4.939 4.340 -0.000 0.000 0.268 117 L C 1.776 178.648 176.870 0.004 0.000 1.015 117 L CA -0.993 53.848 54.840 0.001 0.000 0.807 117 L CB 1.194 43.252 42.059 -0.002 0.000 1.293 117 L HN 0.074 nan 8.230 nan 0.000 0.451 118 R N 0.796 121.299 120.500 0.006 0.000 2.153 118 R HA -0.001 4.338 4.340 -0.000 0.000 0.218 118 R C -0.542 175.761 176.300 0.004 0.000 1.072 118 R CA 0.923 57.028 56.100 0.007 0.000 0.990 118 R CB 0.293 30.599 30.300 0.010 0.000 0.889 118 R HN 0.691 nan 8.270 nan 0.000 0.452 119 K N -2.570 117.831 120.400 0.002 0.000 2.232 119 K HA 0.292 4.612 4.320 -0.000 0.000 0.348 119 K C -0.342 176.258 176.600 -0.001 0.000 1.653 119 K CA 0.123 56.410 56.287 0.001 0.000 1.028 119 K CB 0.134 32.635 32.500 0.001 0.000 1.411 119 K HN 0.027 nan 8.250 nan 0.000 0.463 120 A N 1.888 124.707 122.820 -0.002 0.000 1.525 120 A HA -0.324 3.996 4.320 -0.000 0.000 0.318 120 A C 1.188 178.770 177.584 -0.005 0.000 1.958 120 A CA 1.381 53.416 52.037 -0.004 0.000 1.081 120 A CB -1.229 17.768 19.000 -0.004 0.000 1.466 120 A HN 0.613 nan 8.150 nan 0.000 0.716 121 R N -0.228 120.270 120.500 -0.004 0.000 2.221 121 R HA 0.180 4.520 4.340 -0.000 0.000 0.195 121 R C 1.048 177.346 176.300 -0.003 0.000 0.956 121 R CA 0.558 56.654 56.100 -0.005 0.000 1.064 121 R CB -0.487 29.810 30.300 -0.005 0.000 1.049 121 R HN 0.647 nan 8.270 nan 0.000 0.534 122 R N 2.592 123.092 120.500 0.000 0.000 2.523 122 R HA -0.088 4.252 4.340 -0.000 0.000 0.281 122 R C -0.355 175.949 176.300 0.006 0.000 0.969 122 R CA 0.457 56.560 56.100 0.004 0.000 1.093 122 R CB 0.051 30.355 30.300 0.005 0.000 0.917 122 R HN -0.166 nan 8.270 nan 0.000 0.408 123 R N 6.258 126.765 120.500 0.012 0.000 2.360 123 R HA 0.434 4.774 4.340 -0.000 0.000 0.318 123 R C -2.269 174.050 176.300 0.032 0.000 0.950 123 R CA -2.139 53.970 56.100 0.014 0.000 0.837 123 R CB 0.983 31.288 30.300 0.008 0.000 1.165 123 R HN 0.531 nan 8.270 nan 0.000 0.458 124 P HA -0.101 nan 4.420 nan 0.000 0.258 124 P C -0.635 176.713 177.300 0.080 0.000 1.187 124 P CA 0.172 63.299 63.100 0.045 0.000 0.767 124 P CB 0.587 32.310 31.700 0.038 0.000 0.770 125 Q N 2.667 122.514 119.800 0.078 0.000 2.342 125 Q HA -0.035 4.304 4.340 -0.000 0.000 0.330 125 Q C -0.618 175.483 176.000 0.169 0.000 1.117 125 Q CA 0.588 56.456 55.803 0.108 0.000 1.010 125 Q CB -0.014 28.755 28.738 0.052 0.000 1.204 125 Q HN 0.524 nan 8.270 nan 0.000 0.400 126 F N 1.864 121.813 119.950 -0.001 0.000 2.493 126 F HA 0.467 4.994 4.527 -0.000 0.000 0.329 126 F C -0.228 175.571 175.800 -0.001 0.000 1.126 126 F CA -0.935 57.064 58.000 -0.001 0.000 0.937 126 F CB 1.058 40.057 39.000 -0.001 0.000 1.146 126 F HN 0.502 nan 8.300 nan 0.000 0.442 127 S N 3.581 119.040 115.700 -0.401 0.000 2.569 127 S HA 0.101 4.571 4.470 -0.000 0.000 0.274 127 S C 1.025 175.179 174.600 -0.744 0.000 1.353 127 S CA -0.018 57.919 58.200 -0.438 0.000 1.023 127 S CB 0.786 63.864 63.200 -0.203 0.000 0.876 127 S HN 0.961 nan 8.310 nan 0.000 0.540 128 K N 1.894 122.028 120.400 -0.443 0.000 2.220 128 K HA -0.230 4.089 4.320 -0.000 0.000 0.229 128 K C 0.776 177.167 176.600 -0.348 0.000 0.800 128 K CA 1.608 57.690 56.287 -0.342 0.000 0.965 128 K CB -0.668 31.730 32.500 -0.170 0.000 0.560 128 K HN 0.592 nan 8.250 nan 0.000 0.785 129 R N 0.000 120.398 120.500 -0.169 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 129 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 129 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535